nwout file for Id=60057 bylaska@archive.emsl.pnl.gov:chemdb2/47/84/nwchemarrows.out-383855-2021-2-16-8:37:35 argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 116659 ######################## # # NWChemJobId: 601dacbad736826c6c181694 # # NWChem Input Generation (tnt_submit5) - The current time is Fri Feb 5 12:38:13 2021 # - adding tag resubmitjob:1 osmiles:O[C]1C=[CH]([CH2]=[CH]=C1O)N(=O)=O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 116659 # - mformula = C6H7N1O4 # - name = /srv/arrows/Projects/Work/chemdb99-890875.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} # - smiles = C=C/C(=C(\C=C/N(=O)=O)/O)/O # - csmiles = C=C/C(=C(\C=C/N(=O)=O)/O)/O # - InChI = InChI=1S/C6H7NO4/c1-2-5(8)6(9)3-4-7(10)11/h2-4,8-9H,1H2/b4-3-,6-5- # - InChIKey = LXDUWERPQQRTGJ-OUPQRBNQSA-N # - pubchem_cid = # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # H # _/ # _/ # / # O H # # # # | | # | | # | | # | | # _| _| # O _/ |_ __/ | # _ __ __/ _/ \__ _/ __/ \___ # ___/ \_ _/ __/ \_ __/ _/ \__ # \_ __/ _/ \____/ __/ # H \___/ \__/ H # | | # | | # | | | | # | | | | # | | | | # | # | # N _ H # _ __ __/ \_ # __/ _ \_ _/ __/ \_ # __/ \_ __/ _/ \__ # O \__/ __/ H # |__/ # | # | # | # | # | # # # H # # # # # title "swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1" #machinejob:Shirky #vtag= resubmitjob:1 osmiles:O[C]1C=[CH]([CH2]=[CH]=C1O)N(=O)=O:osmiles echo start dft-b3lyp-116659 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz O 1.79458996 -0.56564117 1.83451948 C 0.78371393 -0.10639909 1.00250115 C -0.45599432 -0.84004537 1.11297690 C -1.42304000 -1.22730569 0.26066502 H -2.27877379 -1.78678441 0.59737827 C -1.05266725 2.37994339 0.14797801 H -1.73497108 2.98441874 -0.43319122 H -1.28386829 2.23540795 1.19445340 C 0.02178620 1.83078822 -0.41091999 H 0.24059221 2.00450769 -1.45958965 C 1.01800059 1.03769224 0.31685723 O 2.28521689 1.53081737 0.32218306 N -1.47143166 -1.03079098 -1.16187997 O -0.51211912 -0.53332642 -1.75009063 O -2.50042076 -1.42037250 -1.72126288 H 1.94991292 -1.50026110 1.66977647 H -0.60423878 -1.22882008 2.11731273 H 2.27858796 2.42488827 -0.03492838 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 direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end driver; default; diagonal_hessian; maxiter 50; clear; end task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.576000 1.635000 1.635000 1.635000 1.172000 1.635000 1.172000 1.172000 1.635000 1.172000 1.635000 1.576000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-116659.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 41 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-116659.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 42 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 116659 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow6 program = /home/bylaska/bin/nwchem date = Tue Feb 16 01:22:05 2021 compiled = Sat_Jan_20_22:21:11_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-116659. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116659.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 --------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 1.91463691 -0.66878362 1.83962687 2 C 6.0000 0.90376088 -0.20954154 1.00760854 3 C 6.0000 -0.33594737 -0.94318782 1.11808429 4 C 6.0000 -1.30299305 -1.33044814 0.26577241 5 H 1.0000 -2.15872684 -1.88992686 0.60248566 6 C 6.0000 -0.93262030 2.27680094 0.15308540 7 H 1.0000 -1.61492413 2.88127629 -0.42808383 8 H 1.0000 -1.16382134 2.13226550 1.19956079 9 C 6.0000 0.14183315 1.72764577 -0.40581260 10 H 1.0000 0.36063916 1.90136524 -1.45448226 11 C 6.0000 1.13804754 0.93454979 0.32196462 12 O 8.0000 2.40526384 1.42767492 0.32729045 13 N 7.0000 -1.35138471 -1.13393343 -1.15677258 14 O 8.0000 -0.39207217 -0.63646887 -1.74498324 15 O 8.0000 -2.38037381 -1.52351495 -1.71615549 16 H 1.0000 2.06995987 -1.60340355 1.67488386 17 H 1.0000 -0.48419183 -1.33196253 2.12242012 18 H 1.0000 2.39863491 2.32174582 -0.02982099 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 614.0650144990 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 18 geometry O 1.91463691 -0.66878362 1.83962687 C 0.90376088 -0.20954154 1.00760854 C -0.33594737 -0.94318782 1.11808429 C -1.30299305 -1.33044814 0.26577241 H -2.15872684 -1.88992686 0.60248566 C -0.93262030 2.27680094 0.15308540 H -1.61492413 2.88127629 -0.42808383 H -1.16382134 2.13226550 1.19956079 C 0.14183315 1.72764577 -0.40581260 H 0.36063916 1.90136524 -1.45448226 C 1.13804754 0.93454979 0.32196462 O 2.40526384 1.42767492 0.32729045 N -1.35138471 -1.13393343 -1.15677258 O -0.39207217 -0.63646887 -1.74498324 O -2.38037381 -1.52351495 -1.71615549 H 2.06995987 -1.60340355 1.67488386 H -0.48419183 -1.33196253 2.12242012 H 2.39863491 2.32174582 -0.02982099 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.62191 | 1.38745 3 C | 2 C | 2.73019 | 1.44476 4 C | 3 C | 2.54348 | 1.34595 5 H | 4 C | 2.03413 | 1.07642 7 H | 6 C | 2.04290 | 1.08106 8 H | 6 C | 2.04358 | 1.08141 9 C | 6 C | 2.51297 | 1.32981 10 H | 9 C | 2.05082 | 1.08525 11 C | 2 C | 2.55913 | 1.35423 11 C | 9 C | 2.77159 | 1.46666 12 O | 11 C | 2.56964 | 1.35979 13 N | 4 C | 2.71529 | 1.43687 14 O | 13 N | 2.32501 | 1.23034 15 O | 13 N | 2.33249 | 1.23430 16 H | 1 O | 1.81726 | 0.96165 17 H | 3 C | 2.05434 | 1.08711 18 H | 12 O | 1.81938 | 0.96277 ------------------------------------------------------------------------------ number of included internuclear distances: 17 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 O | 16 H | 109.67 1 O | 2 C | 3 C | 114.28 1 O | 2 C | 11 C | 117.21 3 C | 2 C | 11 C | 128.04 2 C | 3 C | 4 C | 135.58 2 C | 3 C | 17 H | 111.67 4 C | 3 C | 17 H | 112.59 3 C | 4 C | 5 H | 121.51 3 C | 4 C | 13 N | 127.72 5 H | 4 C | 13 N | 110.73 7 H | 6 C | 8 H | 117.39 7 H | 6 C | 9 C | 120.99 8 H | 6 C | 9 C | 121.62 6 C | 9 C | 10 H | 120.19 6 C | 9 C | 11 C | 124.30 10 H | 9 C | 11 C | 115.41 2 C | 11 C | 9 C | 126.20 2 C | 11 C | 12 O | 117.75 9 C | 11 C | 12 O | 116.03 11 C | 12 O | 18 H | 109.20 4 C | 13 N | 14 O | 120.16 4 C | 13 N | 15 O | 115.70 14 O | 13 N | 15 O | 124.12 ------------------------------------------------------------------------------ number of included internuclear angles: 23 ============================================================================== warning:::::::::::::: from_nwchemrc NWCHEM_BASIS_LIBRARY set to: but file does not exist ! using compiled in library Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 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" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = ------------------- Energy Minimization ------------------- USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!! Using diagonal initial Hessian -------- Step 0 -------- Geometry "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 1.91463691 -0.66878362 1.83962687 2 C 6.0000 0.90376088 -0.20954154 1.00760854 3 C 6.0000 -0.33594737 -0.94318782 1.11808429 4 C 6.0000 -1.30299305 -1.33044814 0.26577241 5 H 1.0000 -2.15872684 -1.88992686 0.60248566 6 C 6.0000 -0.93262030 2.27680094 0.15308540 7 H 1.0000 -1.61492413 2.88127629 -0.42808383 8 H 1.0000 -1.16382134 2.13226550 1.19956079 9 C 6.0000 0.14183315 1.72764577 -0.40581260 10 H 1.0000 0.36063916 1.90136524 -1.45448226 11 C 6.0000 1.13804754 0.93454979 0.32196462 12 O 8.0000 2.40526384 1.42767492 0.32729045 13 N 7.0000 -1.35138471 -1.13393343 -1.15677258 14 O 8.0000 -0.39207217 -0.63646887 -1.74498324 15 O 8.0000 -2.38037381 -1.52351495 -1.71615549 16 H 1.0000 2.06995987 -1.60340355 1.67488386 17 H 1.0000 -0.48419183 -1.33196253 2.12242012 18 H 1.0000 2.39863491 2.32174582 -0.02982099 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 614.0650144990 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 18 No. of electrons : 82 Alpha electrons : 41 Beta electrons : 41 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 389 number of shells: 163 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 17.0 434 N 0.65 49 16.0 434 Grid pruning is: on Number of quadrature shells: 854 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 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.33720E-06 Largest S eigenvalue : 8.06169E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: 4.34D-06 5.80D-06 8.06D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -582.93254528 Non-variational initial energy ------------------------------ Total energy = -588.892619 1-e energy = -2014.328035 2-e energy = 811.370402 HOMO = -0.222413 LUMO = -0.102170 Time after variat. SCF: 31.5 Time prior to 1st pass: 31.5 Grid integrated density: 81.997468802847 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250006 Stack Space remaining (MW): 62.26 62256660 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -587.9167294428 -1.20D+03 3.30D+01 4.43D+00 63.6 d= 0,ls=0.5,diis 2 -584.5236470439 3.39D+00 2.57D+00 2.09D+01 100.5 d= 0,ls=0.5,diis 3 -585.7255146609 -1.20D+00 1.95D+00 9.08D+00 138.1 d= 0,ls=0.5,diis 4 -586.2204835397 -4.95D-01 1.55D+00 6.03D+00 175.8 d= 0,ls=0.5,diis 5 -586.5180809148 -2.98D-01 1.75D+00 4.77D+00 213.3 d= 0,ls=0.5,diis 6 -586.7422123953 -2.24D-01 2.41D+00 3.94D+00 252.2 d= 0,ls=0.5,diis 7 -586.9472302820 -2.05D-01 4.68D+00 3.41D+00 291.2 d= 0,ls=0.5,diis 8 -587.2019931100 -2.55D-01 9.77D+00 3.25D+00 329.2 d= 0,ls=0.5,diis 9 -587.6958947493 -4.94D-01 1.16D+01 2.75D+00 367.6 d= 0,ls=0.5,diis 10 -588.2706693900 -5.75D-01 4.45D+00 7.42D-01 404.3 d= 0,ls=0.5,diis 11 -588.4553532201 -1.85D-01 1.07D+00 1.29D-01 438.2 Resetting Diis d= 0,ls=0.5,diis 12 -588.5017247497 -4.64D-02 2.68D-01 3.63D-02 471.9 d= 0,ls=0.5,diis 13 -588.5173012838 -1.56D-02 6.85D-02 1.36D-02 505.6 d= 0,ls=0.5,diis 14 -588.5230506690 -5.75D-03 2.13D-02 5.70D-03 538.2 d= 0,ls=0.5,diis 15 -588.5253789005 -2.33D-03 7.63D-03 2.96D-03 570.9 d= 0,ls=0.5,diis 16 -588.5264528797 -1.07D-03 2.83D-03 1.13D-03 603.5 d= 0,ls=0.5,diis 17 -588.5269241572 -4.71D-04 1.21D-03 3.64D-04 636.4 d= 0,ls=0.5,diis 18 -588.5271187533 -1.95D-04 5.93D-04 1.54D-04 668.1 d= 0,ls=0.5,diis 19 -588.5272063718 -8.76D-05 3.24D-04 6.61D-05 701.2 d= 0,ls=0.5,diis 20 -588.5272466265 -4.03D-05 1.88D-04 3.11D-05 733.5 d= 0,ls=0.5,diis 21 -588.5272657200 -1.91D-05 1.12D-04 1.56D-05 766.1 d= 0,ls=0.5,diis 22 -588.5272752116 -9.49D-06 6.50D-05 8.18D-06 798.6 d= 0,ls=0.5,diis 23 -588.5272800778 -4.87D-06 3.78D-05 4.07D-06 831.0 d= 0,ls=0.5,diis 24 -588.5272825664 -2.49D-06 2.34D-05 2.09D-06 863.4 d= 0,ls=0.5,diis 25 -588.5272838563 -1.29D-06 1.37D-05 1.07D-06 895.6 d= 0,ls=0.5,diis 26 -588.5272845227 -6.66D-07 8.24D-06 5.59D-07 927.9 Total DFT energy = -588.527284868743 One electron energy = -2020.850402130847 Coulomb energy = 894.630127618875 Exchange-Corr. energy = -76.372024855814 Nuclear repulsion energy = 614.065014499044 Numeric. integr. density = 81.999990806507 Total iterative time = 924.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.918726D+01 MO Center= 2.4D+00, 1.4D+00, 3.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.552705 12 O s 245 0.463269 12 O s 253 0.038528 12 O s Vector 2 Occ=2.000000D+00 E=-1.916638D+01 MO Center= 1.9D+00, -6.7D-01, 1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552714 1 O s 2 0.463252 1 O s 10 0.037664 1 O s Vector 3 Occ=2.000000D+00 E=-1.915868D+01 MO Center= -3.9D-01, -6.4D-01, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 0.552681 14 O s 303 0.463246 14 O s 315 -0.044783 14 O s 311 0.043260 14 O s Vector 4 Occ=2.000000D+00 E=-1.915755D+01 MO Center= -2.4D+00, -1.5D+00, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.552677 15 O s 332 0.463289 15 O s 344 -0.051434 15 O s 340 0.043546 15 O s 286 0.038954 13 N s Vector 5 Occ=2.000000D+00 E=-1.455235D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 0.559272 13 N s 274 0.457654 13 N s 282 0.051508 13 N s Vector 6 Occ=2.000000D+00 E=-1.026864D+01 MO Center= 1.1D+00, 9.3D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 0.565139 11 C s 216 0.452602 11 C s 224 0.065503 11 C s 220 0.034554 11 C s Vector 7 Occ=2.000000D+00 E=-1.025194D+01 MO Center= 9.0D-01, -2.1D-01, 1.0D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565128 2 C s 31 0.452529 2 C s 39 0.056453 2 C s 35 0.036267 2 C s Vector 8 Occ=2.000000D+00 E=-1.024015D+01 MO Center= -1.3D+00, -1.3D+00, 2.7D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564507 4 C s 89 0.452253 4 C s 97 0.070726 4 C s 93 0.032920 4 C s 140 0.028727 6 C s 59 0.027475 3 C s Vector 9 Occ=2.000000D+00 E=-1.023185D+01 MO Center= -3.4D-01, -9.4D-01, 1.1D+00, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.564495 3 C s 60 0.452154 3 C s 68 0.062364 3 C s 189 -0.041781 9 C s 64 0.037533 3 C s 43 0.029957 2 C s 88 -0.027649 4 C s 228 0.026543 11 C s 72 -0.026063 3 C s Vector 10 Occ=2.000000D+00 E=-1.020940D+01 MO Center= 1.4D-01, 1.7D+00, -4.0D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.564451 9 C s 177 0.452159 9 C s 185 0.074028 9 C s 189 -0.044490 9 C s 140 0.040570 6 C s 181 0.031790 9 C s 127 0.028252 6 C s Vector 11 Occ=2.000000D+00 E=-1.020026D+01 MO Center= -9.3D-01, 2.3D+00, 1.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 0.564406 6 C s 128 0.452458 6 C s 136 0.063167 6 C s 189 -0.046616 9 C s 132 0.035765 6 C s 43 0.029356 2 C s 176 -0.028451 9 C s 72 -0.027992 3 C s 228 0.026824 11 C s Vector 12 Occ=2.000000D+00 E=-1.226480D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.398008 13 N s 307 0.267227 14 O s 336 0.261106 15 O s 311 0.160170 14 O s 340 0.152832 15 O s 282 0.141964 13 N s 274 -0.140476 13 N s 286 0.111893 13 N s 273 -0.093094 13 N s 303 -0.091978 14 O s Vector 13 Occ=2.000000D+00 E=-1.097377D+00 MO Center= 2.1D+00, 1.2D+00, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.471100 12 O s 253 0.306851 12 O s 6 0.174372 1 O s 245 -0.158881 12 O s 220 0.153088 11 C s 10 0.105113 1 O s 244 -0.103016 12 O s 35 0.091459 2 C s 380 0.079956 18 H s 224 0.077623 11 C s Vector 14 Occ=2.000000D+00 E=-1.064499D+00 MO Center= 1.8D+00, -4.3D-01, 1.5D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475103 1 O s 10 0.333752 1 O s 249 -0.194971 12 O s 2 -0.161440 1 O s 253 -0.150203 12 O s 39 0.118873 2 C s 35 0.118015 2 C s 1 -0.104617 1 O s 360 0.084798 16 H s 224 -0.073847 11 C s Vector 15 Occ=2.000000D+00 E=-1.052263D+00 MO Center= -1.4D+00, -1.1D+00, -1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -0.357886 15 O s 307 0.355628 14 O s 311 0.259977 14 O s 340 -0.254860 15 O s 279 0.191645 13 N px 275 0.134568 13 N px 303 -0.121570 14 O s 332 0.121888 15 O s 280 0.085853 13 N py 302 -0.078743 14 O s Vector 16 Occ=2.000000D+00 E=-8.574044D-01 MO Center= -5.8D-01, -7.8D-01, 3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.312032 4 C s 64 0.268632 3 C s 35 0.159115 2 C s 281 0.130675 13 N pz 68 0.123600 3 C s 89 -0.113521 4 C s 307 -0.111432 14 O s 220 0.105975 11 C s 60 -0.102347 3 C s 97 0.099458 4 C s Vector 17 Occ=2.000000D+00 E=-8.241643D-01 MO Center= -5.9D-02, 1.0D+00, -3.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.285774 9 C s 132 0.233111 6 C s 220 0.224201 11 C s 93 -0.171472 4 C s 185 0.146143 9 C s 249 -0.118649 12 O s 177 -0.112062 9 C s 35 0.100576 2 C s 278 -0.086606 13 N s 128 -0.084904 6 C s Vector 18 Occ=2.000000D+00 E=-7.722858D-01 MO Center= 5.5D-03, 3.2D-01, 2.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.257754 2 C s 132 -0.222859 6 C s 181 -0.171809 9 C s 64 0.159150 3 C s 278 -0.128414 13 N s 220 0.127267 11 C s 6 -0.122731 1 O s 93 -0.111413 4 C s 281 -0.108236 13 N pz 336 0.103216 15 O s Vector 19 Occ=2.000000D+00 E=-7.254926D-01 MO Center= -9.5D-02, -2.5D-01, 3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.269144 3 C s 220 -0.223614 11 C s 278 -0.183918 13 N s 336 0.131647 15 O s 68 0.128452 3 C s 96 0.124760 4 C pz 132 0.124989 6 C s 281 -0.124388 13 N pz 340 0.115774 15 O s 307 0.104818 14 O s Vector 20 Occ=2.000000D+00 E=-6.499759D-01 MO Center= 2.1D-01, 7.5D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.242549 6 C s 35 0.197405 2 C s 220 -0.157330 11 C s 181 -0.156131 9 C s 136 0.115999 6 C s 278 0.114678 13 N s 182 -0.104646 9 C px 93 -0.099984 4 C s 8 0.095673 1 O py 128 -0.085787 6 C s Vector 21 Occ=2.000000D+00 E=-6.218530D-01 MO Center= 3.9D-01, 5.2D-01, 2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.164910 6 C s 251 -0.161981 12 O py 228 -0.148774 11 C s 189 0.147089 9 C s 93 0.142157 4 C s 278 -0.137021 13 N s 43 -0.134746 2 C s 181 -0.131146 9 C s 185 -0.122212 9 C s 221 0.117709 11 C px Vector 22 Occ=2.000000D+00 E=-5.785420D-01 MO Center= -7.6D-02, -4.7D-01, -4.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 0.232846 14 O s 307 0.214173 14 O s 278 -0.204875 13 N s 340 0.157016 15 O s 336 0.150057 15 O s 93 0.131993 4 C s 308 0.131953 14 O px 64 -0.128505 3 C s 281 0.119748 13 N pz 8 0.118668 1 O py Vector 23 Occ=2.000000D+00 E=-5.642799D-01 MO Center= 5.4D-01, -6.4D-02, 6.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.180614 1 O py 181 0.126422 9 C s 4 0.124460 1 O py 7 -0.124370 1 O px 361 -0.124325 16 H s 38 0.121438 2 C pz 12 0.115487 1 O py 340 -0.110570 15 O s 336 -0.105154 15 O s 360 -0.097873 16 H s Vector 24 Occ=2.000000D+00 E=-5.433187D-01 MO Center= 2.1D-01, 2.7D-02, 7.2D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.154322 12 O py 281 -0.150659 13 N pz 221 -0.127265 11 C px 37 0.118618 2 C py 65 -0.118197 3 C px 96 0.111511 4 C pz 340 -0.110702 15 O s 255 0.107160 12 O py 247 0.106128 12 O py 308 -0.101384 14 O px Vector 25 Occ=2.000000D+00 E=-5.360277D-01 MO Center= -1.2D+00, -9.7D-01, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.301803 13 N py 276 0.197876 13 N py 284 0.186891 13 N py 309 0.144625 14 O py 338 0.143310 15 O py 313 0.114146 14 O py 342 0.105061 15 O py 305 0.097701 14 O py 95 0.096644 4 C py 334 0.095915 15 O py Vector 26 Occ=2.000000D+00 E=-5.268459D-01 MO Center= -1.1D+00, -8.8D-01, -8.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.212440 13 N px 340 0.202218 15 O s 311 -0.184511 14 O s 336 0.175003 15 O s 307 -0.163633 14 O s 94 0.140294 4 C px 275 0.138750 13 N px 339 -0.119935 15 O pz 67 -0.107346 3 C pz 310 0.107552 14 O pz Vector 27 Occ=2.000000D+00 E=-5.159715D-01 MO Center= 1.1D-01, 6.7D-01, -4.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.156041 11 C py 340 0.132786 15 O s 184 0.125581 9 C pz 135 0.122348 6 C pz 189 -0.117600 9 C s 336 0.114419 15 O s 228 0.112758 11 C s 250 -0.113267 12 O px 337 -0.113260 15 O px 38 0.109355 2 C pz Vector 28 Occ=2.000000D+00 E=-4.821537D-01 MO Center= -4.9D-02, 1.6D+00, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.190101 6 C px 182 -0.146619 9 C px 129 0.138829 6 C px 157 -0.135056 7 H s 253 0.123608 12 O s 134 -0.119870 6 C py 252 0.116558 12 O pz 156 -0.106004 7 H s 178 -0.105158 9 C px 184 0.100203 9 C pz Vector 29 Occ=2.000000D+00 E=-4.754387D-01 MO Center= -9.4D-01, -8.6D-01, -6.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.177344 4 C px 118 -0.153545 5 H s 67 -0.133430 3 C pz 90 0.128747 4 C px 279 -0.126748 13 N px 311 0.126557 14 O s 308 0.121547 14 O px 117 -0.117034 5 H s 337 0.110543 15 O px 340 -0.110418 15 O s Vector 30 Occ=2.000000D+00 E=-4.551856D-01 MO Center= 3.9D-01, -2.6D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.167135 1 O pz 10 0.161591 1 O s 37 0.155012 2 C py 13 0.131934 1 O pz 67 0.130995 3 C pz 371 0.126102 17 H s 5 0.115377 1 O pz 6 0.107885 1 O s 7 0.107496 1 O px 33 0.106144 2 C py Vector 31 Occ=2.000000D+00 E=-4.367528D-01 MO Center= 9.0D-01, 1.2D+00, 3.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.200667 12 O px 254 0.161784 12 O px 135 0.145952 6 C pz 251 -0.144746 12 O py 140 0.140609 6 C s 253 0.139307 12 O s 246 0.138318 12 O px 167 0.132361 8 H s 223 -0.110567 11 C pz 255 -0.110103 12 O py Vector 32 Occ=2.000000D+00 E=-4.213287D-01 MO Center= 6.5D-01, -3.9D-01, 1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.206632 1 O pz 13 0.175106 1 O pz 36 -0.168788 2 C px 189 -0.148421 9 C s 5 0.142352 1 O pz 66 0.135673 3 C py 10 0.130010 1 O s 32 -0.114846 2 C px 371 -0.114163 17 H s 70 0.110947 3 C py Vector 33 Occ=2.000000D+00 E=-3.957460D-01 MO Center= 1.2D+00, 1.5D+00, 2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.285800 12 O pz 189 0.263422 9 C s 256 0.250623 12 O pz 248 0.195346 12 O pz 72 0.172941 3 C s 43 -0.160250 2 C s 140 -0.151082 6 C s 228 -0.138669 11 C s 206 0.131232 10 H s 135 0.129645 6 C pz Vector 34 Occ=2.000000D+00 E=-3.781018D-01 MO Center= 8.4D-01, 1.5D+00, 2.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.168557 12 O pz 250 0.166215 12 O px 221 -0.144823 11 C px 254 0.141247 12 O px 256 0.140520 12 O pz 253 0.137400 12 O s 157 0.123128 7 H s 248 0.116699 12 O pz 246 0.116036 12 O px 183 -0.109018 9 C py Vector 35 Occ=2.000000D+00 E=-3.459035D-01 MO Center= 1.5D+00, -5.2D-01, 1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.302823 1 O px 11 0.282212 1 O px 189 0.263127 9 C s 3 0.209508 1 O px 41 -0.170168 2 C py 8 0.167455 1 O py 72 0.168010 3 C s 140 -0.149901 6 C s 12 0.145900 1 O py 43 -0.145863 2 C s Vector 36 Occ=2.000000D+00 E=-3.288661D-01 MO Center= -3.0D-01, -9.2D-01, 6.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.205113 3 C py 95 0.201305 4 C py 9 -0.173981 1 O pz 140 0.162639 6 C s 99 0.158537 4 C py 13 -0.154868 1 O pz 62 0.136352 3 C py 69 -0.135554 3 C px 70 0.135977 3 C py 91 0.134614 4 C py Vector 37 Occ=2.000000D+00 E=-3.239229D-01 MO Center= -7.6D-01, 3.3D-02, -1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 -0.200592 15 O py 309 0.189224 14 O py 342 -0.186369 15 O py 313 0.176491 14 O py 310 0.157304 14 O pz 314 0.152049 14 O pz 334 -0.137630 15 O py 305 0.130443 14 O py 183 -0.129061 9 C py 134 -0.117289 6 C py Vector 38 Occ=2.000000D+00 E=-3.150839D-01 MO Center= -1.3D+00, -1.1D+00, -1.5D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 0.305226 9 C s 339 -0.260252 15 O pz 310 -0.233686 14 O pz 343 -0.233847 15 O pz 314 -0.210257 14 O pz 43 -0.203575 2 C s 72 0.192666 3 C s 228 -0.186016 11 C s 335 -0.183600 15 O pz 306 -0.165427 14 O pz Vector 39 Occ=2.000000D+00 E=-3.038544D-01 MO Center= -1.1D+00, -6.2D-02, -1.0D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 0.329455 9 C s 72 0.230576 3 C s 43 -0.226350 2 C s 338 -0.215896 15 O py 228 -0.209396 11 C s 342 -0.196488 15 O py 339 0.185439 15 O pz 343 0.172373 15 O pz 308 -0.149157 14 O px 334 -0.149117 15 O py Vector 40 Occ=2.000000D+00 E=-2.904033D-01 MO Center= -1.1D+00, -2.9D-01, -1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 0.223738 14 O pz 314 0.221884 14 O pz 339 -0.202860 15 O pz 343 -0.196428 15 O pz 189 -0.191296 9 C s 337 0.176098 15 O px 306 0.153628 14 O pz 308 0.152890 14 O px 72 -0.149893 3 C s 341 0.147554 15 O px Vector 41 Occ=2.000000D+00 E=-2.334927D-01 MO Center= 6.3D-01, 6.7D-02, 5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.189172 2 C pz 42 0.173403 2 C pz 223 0.160373 11 C pz 227 0.155909 11 C pz 252 -0.155198 12 O pz 256 -0.151942 12 O pz 99 -0.140451 4 C py 95 -0.138038 4 C py 9 -0.133289 1 O pz 13 -0.129813 1 O pz Vector 42 Occ=0.000000D+00 E=-1.091401D-01 MO Center= -6.9D-01, -6.0D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 0.228666 13 N py 280 0.205675 13 N py 70 -0.202447 3 C py 342 -0.193632 15 O py 74 -0.185704 3 C py 313 -0.178689 14 O py 338 -0.178531 15 O py 66 -0.166834 3 C py 69 0.166288 3 C px 309 -0.159386 14 O py Vector 43 Occ=0.000000D+00 E=-4.344400D-02 MO Center= -1.7D-01, 1.1D+00, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -0.584744 9 C s 140 0.568675 6 C s 43 0.513449 2 C s 228 0.511683 11 C s 192 -0.359928 9 C pz 72 -0.345491 3 C s 373 -0.321498 17 H s 208 -0.292631 10 H s 142 0.290738 6 C py 75 0.246878 3 C pz Vector 44 Occ=0.000000D+00 E=-1.714731D-02 MO Center= 4.4D-01, -8.0D-01, 1.6D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.223916 6 C s 43 2.059072 2 C s 228 1.667175 11 C s 373 -1.561219 17 H s 189 -1.518816 9 C s 75 1.055990 3 C pz 120 -0.981330 5 H s 363 -0.921450 16 H s 45 -0.898336 2 C py 169 -0.865804 8 H s Vector 45 Occ=0.000000D+00 E=-1.552126D-02 MO Center= 3.7D-01, 5.2D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 1.399163 11 C s 140 -1.222482 6 C s 230 1.023153 11 C py 43 0.991992 2 C s 383 -0.860674 18 H s 190 -0.847032 9 C px 72 -0.578605 3 C s 103 0.434516 4 C py 192 -0.425202 9 C pz 143 0.386289 6 C pz Vector 46 Occ=0.000000D+00 E=-8.669613D-03 MO Center= 6.1D-01, 1.7D+00, 9.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 1.401833 11 C s 373 1.260367 17 H s 383 -1.258609 18 H s 230 1.252184 11 C py 140 1.221243 6 C s 72 -1.207044 3 C s 208 -1.198267 10 H s 192 -0.999084 9 C pz 43 0.985730 2 C s 189 -0.914166 9 C s Vector 47 Occ=0.000000D+00 E=-2.874555D-03 MO Center= -3.7D-01, -5.5D-01, 1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.524284 6 C s 120 -1.842421 5 H s 189 -1.581086 9 C s 44 -1.483827 2 C px 102 -1.275028 4 C px 363 1.183174 16 H s 169 -1.046310 8 H s 192 -0.851422 9 C pz 159 -0.835232 7 H s 373 -0.827138 17 H s Vector 48 Occ=0.000000D+00 E= 1.554110D-02 MO Center= -1.2D+00, 9.9D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -4.355411 9 C s 140 4.304801 6 C s 72 -2.990646 3 C s 169 -2.705584 8 H s 120 2.415959 5 H s 208 1.552775 10 H s 43 1.527296 2 C s 101 -1.425056 4 C s 102 1.424942 4 C px 228 1.053560 11 C s Vector 49 Occ=0.000000D+00 E= 1.735715D-02 MO Center= -2.8D-01, 1.7D+00, -2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.861328 7 H s 140 -2.193025 6 C s 169 -1.986516 8 H s 228 1.866689 11 C s 143 1.657585 6 C pz 373 -1.665816 17 H s 189 -1.591991 9 C s 191 1.463984 9 C py 43 1.415454 2 C s 208 1.260444 10 H s Vector 50 Occ=0.000000D+00 E= 2.984060D-02 MO Center= -1.7D+00, -9.2D-01, 8.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 5.454423 5 H s 373 -4.980449 17 H s 75 3.589418 3 C pz 102 3.102763 4 C px 228 2.731704 11 C s 140 -2.668746 6 C s 103 2.608957 4 C py 286 -2.196995 13 N s 208 -2.121905 10 H s 74 -2.047555 3 C py Vector 51 Occ=0.000000D+00 E= 3.929571D-02 MO Center= -3.5D-01, 7.2D-01, -4.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.886642 9 C s 159 4.328842 7 H s 208 -3.876927 10 H s 169 -3.724293 8 H s 43 -3.267186 2 C s 373 3.085720 17 H s 143 3.023029 6 C pz 228 -3.026175 11 C s 192 -2.538415 9 C pz 73 2.312392 3 C px Vector 52 Occ=0.000000D+00 E= 5.075829D-02 MO Center= -6.4D-02, 2.8D-01, -2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.373692 6 C s 208 -4.478570 10 H s 192 -4.260080 9 C pz 189 -4.113136 9 C s 43 3.504534 2 C s 228 2.655770 11 C s 169 -2.575971 8 H s 159 2.217063 7 H s 73 -2.184296 3 C px 141 1.947882 6 C px Vector 53 Occ=0.000000D+00 E= 6.426672D-02 MO Center= 5.4D-01, 1.1D+00, 8.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 5.147142 6 C s 159 4.333443 7 H s 169 -3.467293 8 H s 141 2.709357 6 C px 192 -2.613182 9 C pz 208 -2.496849 10 H s 189 -2.188865 9 C s 229 2.160082 11 C px 142 -2.094809 6 C py 143 2.065991 6 C pz Vector 54 Occ=0.000000D+00 E= 6.637241D-02 MO Center= 2.4D-01, -4.1D-01, 7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.806025 9 C s 140 -10.534156 6 C s 43 -8.797572 2 C s 228 -6.935479 11 C s 72 6.554705 3 C s 45 3.894180 2 C py 192 3.125724 9 C pz 73 2.894897 3 C px 286 2.610404 13 N s 141 -2.590607 6 C px Vector 55 Occ=0.000000D+00 E= 7.430943D-02 MO Center= -5.3D-02, 1.1D+00, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.065278 9 C s 140 -9.683556 6 C s 72 7.919216 3 C s 43 -7.258616 2 C s 228 -5.480221 11 C s 120 -3.136106 5 H s 192 3.126288 9 C pz 141 -2.469519 6 C px 373 2.438838 17 H s 73 2.263928 3 C px Vector 56 Occ=0.000000D+00 E= 8.156860D-02 MO Center= -1.0D-01, -1.2D+00, 8.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -12.020536 9 C s 140 11.414542 6 C s 43 9.543988 2 C s 228 7.429879 11 C s 72 -6.543433 3 C s 75 4.333359 3 C pz 373 -4.338259 17 H s 45 -4.310264 2 C py 192 -3.979219 9 C pz 286 3.307044 13 N s Vector 57 Occ=0.000000D+00 E= 8.474294D-02 MO Center= -2.2D-01, 7.1D-01, 4.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.352168 6 C s 189 -3.328680 9 C s 75 2.548245 3 C pz 102 -2.546286 4 C px 120 -2.414128 5 H s 373 -2.384719 17 H s 383 2.109369 18 H s 230 -1.996027 11 C py 43 1.974547 2 C s 74 -1.950151 3 C py Vector 58 Occ=0.000000D+00 E= 8.980292D-02 MO Center= 9.5D-02, 3.1D-01, 6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.904955 6 C s 228 -4.607992 11 C s 231 3.310885 11 C pz 141 3.046011 6 C px 43 -3.016583 2 C s 101 -3.013118 4 C s 230 -2.799695 11 C py 104 2.740272 4 C pz 189 -2.730157 9 C s 142 -2.277541 6 C py Vector 59 Occ=0.000000D+00 E= 9.817377D-02 MO Center= -3.0D-01, -6.2D-01, 1.1D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.147365 9 C s 72 8.803235 3 C s 228 -6.627585 11 C s 43 -6.270847 2 C s 140 -4.818944 6 C s 373 -4.545401 17 H s 230 -4.172010 11 C py 286 -3.509354 13 N s 192 3.112843 9 C pz 75 2.989413 3 C pz Vector 60 Occ=0.000000D+00 E= 9.932673D-02 MO Center= 2.4D-01, 6.0D-01, 4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.529885 6 C s 44 -4.712852 2 C px 102 -4.409033 4 C px 120 -4.358595 5 H s 286 3.854809 13 N s 229 3.615460 11 C px 230 3.122287 11 C py 257 -2.813468 12 O s 228 2.790092 11 C s 189 -2.611635 9 C s Vector 61 Occ=0.000000D+00 E= 1.035549D-01 MO Center= -2.7D-01, 1.1D+00, -7.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.531293 11 C s 189 -8.210181 9 C s 43 7.812028 2 C s 72 -6.807728 3 C s 192 -5.375450 9 C pz 208 -4.017398 10 H s 315 3.840984 14 O s 230 3.747892 11 C py 286 -3.363908 13 N s 102 3.100306 4 C px Vector 62 Occ=0.000000D+00 E= 1.091497D-01 MO Center= 9.3D-01, -5.9D-02, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.654947 6 C s 228 -10.055802 11 C s 43 -8.966176 2 C s 72 7.227082 3 C s 229 7.062810 11 C px 230 -6.620173 11 C py 190 5.355492 9 C px 189 4.855819 9 C s 286 -3.892791 13 N s 44 -3.521595 2 C px Vector 63 Occ=0.000000D+00 E= 1.161357D-01 MO Center= 1.1D-03, -1.1D-01, 9.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.638056 9 C s 72 10.095775 3 C s 228 -9.221041 11 C s 43 -8.577723 2 C s 44 6.000627 2 C px 75 -4.525225 3 C pz 159 -3.600550 7 H s 141 -3.434753 6 C px 120 -3.417170 5 H s 74 2.798014 3 C py Vector 64 Occ=0.000000D+00 E= 1.240004D-01 MO Center= -6.8D-01, -5.5D-02, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 14.633723 6 C s 228 -8.722553 11 C s 43 -6.639686 2 C s 190 6.524350 9 C px 230 -4.879510 11 C py 101 -3.981015 4 C s 120 3.771165 5 H s 191 -3.772046 9 C py 286 -3.725371 13 N s 103 3.526310 4 C py Vector 65 Occ=0.000000D+00 E= 1.272825D-01 MO Center= 1.7D-02, 1.4D+00, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.571730 6 C s 190 10.138105 9 C px 208 -7.889391 10 H s 192 -7.271988 9 C pz 231 6.285266 11 C pz 191 -5.570729 9 C py 189 -5.023456 9 C s 169 4.285702 8 H s 141 4.039424 6 C px 228 -4.052963 11 C s Vector 66 Occ=0.000000D+00 E= 1.290665D-01 MO Center= 5.0D-01, 3.9D-01, 4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 28.181010 9 C s 140 -22.533322 6 C s 72 16.070725 3 C s 43 -11.970502 2 C s 44 7.776341 2 C px 228 -7.463382 11 C s 190 -5.464483 9 C px 141 -5.361950 6 C px 73 4.701587 3 C px 45 4.042495 2 C py Vector 67 Occ=0.000000D+00 E= 1.304703D-01 MO Center= -1.2D+00, -2.2D-01, 6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -11.154192 9 C s 140 10.140705 6 C s 43 8.808483 2 C s 228 7.033619 11 C s 373 -6.432780 17 H s 72 -6.313426 3 C s 169 -5.927508 8 H s 75 5.877427 3 C pz 192 -5.834891 9 C pz 73 -5.040219 3 C px Vector 68 Occ=0.000000D+00 E= 1.331323D-01 MO Center= -1.2D+00, 2.6D+00, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -9.604030 9 C s 43 9.414841 2 C s 228 9.317207 11 C s 72 -7.687428 3 C s 140 7.187169 6 C s 159 -5.269731 7 H s 190 -3.703333 9 C px 192 -3.592888 9 C pz 169 -3.566878 8 H s 44 -3.520942 2 C px Vector 69 Occ=0.000000D+00 E= 1.391562D-01 MO Center= -5.0D-01, -7.3D-01, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 10.750139 11 C s 286 -9.261687 13 N s 43 8.028812 2 C s 140 -7.828295 6 C s 120 7.626935 5 H s 75 6.771884 3 C pz 102 6.081623 4 C px 189 -6.069998 9 C s 104 -6.031661 4 C pz 229 -5.551300 11 C px Vector 70 Occ=0.000000D+00 E= 1.466054D-01 MO Center= -3.0D-01, 9.6D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.010446 9 C s 72 10.632314 3 C s 43 -8.922945 2 C s 140 -8.776116 6 C s 228 -6.438170 11 C s 143 6.332889 6 C pz 229 6.063788 11 C px 169 -5.900610 8 H s 73 5.100613 3 C px 192 -4.267114 9 C pz Vector 71 Occ=0.000000D+00 E= 1.504741D-01 MO Center= -4.1D-01, 1.2D+00, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 19.282843 6 C s 228 -17.275863 11 C s 43 -13.500102 2 C s 190 12.405588 9 C px 143 -10.551965 6 C pz 191 -10.138349 9 C py 192 8.408190 9 C pz 231 8.311808 11 C pz 208 8.140517 10 H s 72 7.749731 3 C s Vector 72 Occ=0.000000D+00 E= 1.543117D-01 MO Center= -2.8D-01, -1.6D-01, 8.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 12.060452 11 C s 43 10.103486 2 C s 189 -10.100293 9 C s 231 -7.707244 11 C pz 120 7.077445 5 H s 373 -6.917655 17 H s 72 -6.820210 3 C s 102 6.306058 4 C px 190 -6.307191 9 C px 140 -6.260628 6 C s Vector 73 Occ=0.000000D+00 E= 1.598330D-01 MO Center= -5.4D-01, 7.4D-02, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.889619 9 C s 140 -15.168598 6 C s 43 -11.295874 2 C s 72 10.398996 3 C s 228 -9.168713 11 C s 192 7.594308 9 C pz 73 6.961540 3 C px 45 6.280500 2 C py 286 5.991688 13 N s 315 -4.578451 14 O s Vector 74 Occ=0.000000D+00 E= 1.723486D-01 MO Center= -6.9D-01, -2.8D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 22.515273 6 C s 228 -11.320730 11 C s 286 10.769167 13 N s 75 -7.922019 3 C pz 190 7.784440 9 C px 101 -7.345460 4 C s 104 6.716583 4 C pz 344 -6.489977 15 O s 43 -5.879550 2 C s 74 5.827448 3 C py Vector 75 Occ=0.000000D+00 E= 1.821373D-01 MO Center= 5.6D-01, 9.8D-02, 4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 26.311940 11 C s 189 -25.541233 9 C s 43 23.976596 2 C s 72 -17.634114 3 C s 230 12.688726 11 C py 190 -10.518007 9 C px 286 -9.829712 13 N s 231 -9.331054 11 C pz 45 -7.257070 2 C py 73 -6.142842 3 C px Vector 76 Occ=0.000000D+00 E= 1.843520D-01 MO Center= 9.9D-02, 1.5D-01, 8.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 45.735848 9 C s 228 -41.210664 11 C s 43 -40.250832 2 C s 72 34.945110 3 C s 230 -11.439286 11 C py 190 10.948664 9 C px 231 10.424662 11 C pz 191 -10.216073 9 C py 73 10.138050 3 C px 229 8.686096 11 C px Vector 77 Occ=0.000000D+00 E= 1.873051D-01 MO Center= -5.7D-02, -7.4D-02, 2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 35.085901 6 C s 189 -24.577027 9 C s 190 11.803111 9 C px 72 -11.418266 3 C s 141 7.296425 6 C px 142 -6.554138 6 C py 192 -6.251940 9 C pz 44 -6.107423 2 C px 43 5.283349 2 C s 231 5.234335 11 C pz Vector 78 Occ=0.000000D+00 E= 1.987145D-01 MO Center= 1.5D-01, 9.1D-01, 4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 41.424898 6 C s 189 -25.878947 9 C s 190 14.774548 9 C px 72 -10.634680 3 C s 141 9.361248 6 C px 192 -8.732257 9 C pz 73 -8.566913 3 C px 231 8.531732 11 C pz 286 -8.414990 13 N s 191 -7.870389 9 C py Vector 79 Occ=0.000000D+00 E= 1.997994D-01 MO Center= 7.7D-03, 4.8D-01, 4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 38.055884 6 C s 190 16.017030 9 C px 189 -12.234209 9 C s 228 -11.271449 11 C s 231 10.643146 11 C pz 44 -8.079663 2 C px 230 -7.543289 11 C py 229 6.661961 11 C px 192 -5.543663 9 C pz 43 -4.890071 2 C s Vector 80 Occ=0.000000D+00 E= 2.156620D-01 MO Center= -4.0D-01, 2.1D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 15.368737 6 C s 189 -11.439633 9 C s 43 4.988636 2 C s 142 -4.741749 6 C py 192 -4.703446 9 C pz 141 4.610523 6 C px 169 -4.562533 8 H s 286 -4.562005 13 N s 143 4.464805 6 C pz 44 -4.294593 2 C px Vector 81 Occ=0.000000D+00 E= 2.232907D-01 MO Center= -3.1D-01, -6.0D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 14.681467 13 N s 72 -5.327855 3 C s 104 3.791130 4 C pz 143 3.746960 6 C pz 45 3.708716 2 C py 73 3.587213 3 C px 315 -3.338121 14 O s 44 -3.295961 2 C px 189 -3.276725 9 C s 192 -2.933946 9 C pz Vector 82 Occ=0.000000D+00 E= 2.315060D-01 MO Center= -3.1D-01, -4.1D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 29.490482 6 C s 189 -16.476657 9 C s 286 15.351889 13 N s 72 -9.099362 3 C s 229 8.546113 11 C px 190 7.907857 9 C px 101 -7.456676 4 C s 45 -7.193812 2 C py 44 -6.766566 2 C px 141 6.480605 6 C px Vector 83 Occ=0.000000D+00 E= 2.435517D-01 MO Center= 7.7D-01, 3.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 19.027223 11 C s 43 15.487479 2 C s 189 -14.327828 9 C s 190 -11.126631 9 C px 72 -10.399099 3 C s 191 9.442004 9 C py 286 -8.930193 13 N s 192 -8.225082 9 C pz 140 -7.333564 6 C s 143 7.171869 6 C pz Vector 84 Occ=0.000000D+00 E= 2.450547D-01 MO Center= 3.3D-01, 3.6D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.939992 9 C s 72 9.340162 3 C s 43 -8.062819 2 C s 229 7.599166 11 C px 73 7.559291 3 C px 228 -6.585696 11 C s 286 5.873987 13 N s 74 5.765271 3 C py 44 -5.368910 2 C px 102 -5.377691 4 C px Vector 85 Occ=0.000000D+00 E= 2.525863D-01 MO Center= -9.3D-01, -8.8D-01, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 42.120599 6 C s 189 -26.112673 9 C s 190 14.497270 9 C px 286 14.328114 13 N s 72 -12.736150 3 C s 102 -8.479076 4 C px 231 8.012165 11 C pz 44 -7.677620 2 C px 45 -7.690521 2 C py 120 -7.370669 5 H s Vector 86 Occ=0.000000D+00 E= 2.556498D-01 MO Center= 1.0D+00, 3.4D-01, 5.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.141249 9 C s 72 14.842607 3 C s 43 -13.565454 2 C s 228 -13.042603 11 C s 286 -8.085287 13 N s 191 -4.731822 9 C py 44 4.707426 2 C px 231 4.601375 11 C pz 224 -4.099465 11 C s 315 3.384636 14 O s Vector 87 Occ=0.000000D+00 E= 2.673904D-01 MO Center= -7.8D-01, -8.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 9.438165 3 C pz 189 -7.805364 9 C s 43 7.756140 2 C s 286 7.399811 13 N s 373 -6.963958 17 H s 228 6.910232 11 C s 68 5.238585 3 C s 72 -4.530867 3 C s 315 -3.731640 14 O s 73 -3.605531 3 C px Vector 88 Occ=0.000000D+00 E= 2.792861D-01 MO Center= -4.7D-01, -1.6D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 18.474222 6 C s 189 -15.637842 9 C s 287 -8.637867 13 N px 190 6.876248 9 C px 72 -6.595106 3 C s 315 6.582469 14 O s 344 -6.370878 15 O s 101 -6.282574 4 C s 143 -5.270515 6 C pz 44 -5.129645 2 C px Vector 89 Occ=0.000000D+00 E= 2.859364D-01 MO Center= -1.2D-01, -3.6D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 9.389075 6 C s 75 5.447218 3 C pz 46 -4.003106 2 C pz 190 4.022567 9 C px 230 -3.892216 11 C py 231 3.443643 11 C pz 191 -3.179020 9 C py 228 -3.147758 11 C s 373 -2.980667 17 H s 68 2.393949 3 C s Vector 90 Occ=0.000000D+00 E= 2.924234D-01 MO Center= -1.9D-01, 2.9D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 14.546721 11 C s 43 13.193975 2 C s 140 -11.579689 6 C s 192 -8.054086 9 C pz 72 -7.221527 3 C s 189 -7.165826 9 C s 191 6.551898 9 C py 229 -6.131656 11 C px 143 5.732720 6 C pz 230 5.229135 11 C py Vector 91 Occ=0.000000D+00 E= 2.965983D-01 MO Center= 1.0D+00, 2.5D-01, 8.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.765015 9 C s 43 -16.515074 2 C s 140 -16.321366 6 C s 228 -14.724961 11 C s 72 12.552388 3 C s 192 7.674381 9 C pz 44 6.854101 2 C px 73 6.437896 3 C px 75 -5.711224 3 C pz 74 5.472967 3 C py Vector 92 Occ=0.000000D+00 E= 3.037415D-01 MO Center= -4.3D-01, -9.2D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 25.281941 11 C s 43 22.563253 2 C s 189 -18.809026 9 C s 72 -16.154528 3 C s 140 -13.239353 6 C s 230 10.629227 11 C py 190 -9.111438 9 C px 102 9.058377 4 C px 231 -7.320562 11 C pz 287 -7.020943 13 N px Vector 93 Occ=0.000000D+00 E= 3.061490D-01 MO Center= -3.2D-01, -1.9D-01, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 20.311893 6 C s 228 -9.164872 11 C s 75 -6.841263 3 C pz 44 -6.788327 2 C px 43 -5.302619 2 C s 189 -5.229473 9 C s 229 5.203646 11 C px 190 4.667252 9 C px 230 -4.590247 11 C py 104 4.537262 4 C pz Vector 94 Occ=0.000000D+00 E= 3.186283D-01 MO Center= 2.0D-01, -7.1D-01, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 16.543280 11 C s 43 13.747353 2 C s 140 -10.028249 6 C s 72 -9.052943 3 C s 231 -8.563322 11 C pz 190 -8.170362 9 C px 189 -6.432866 9 C s 289 6.136571 13 N pz 75 5.525064 3 C pz 230 4.994971 11 C py Vector 95 Occ=0.000000D+00 E= 3.207940D-01 MO Center= 2.2D-01, 3.4D-01, -8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 8.428605 11 C px 230 -6.431719 11 C py 14 -6.200057 1 O s 228 -4.916139 11 C s 44 -4.672592 2 C px 288 4.523049 13 N py 192 4.358258 9 C pz 207 3.883312 10 H s 208 3.710441 10 H s 191 3.599669 9 C py Vector 96 Occ=0.000000D+00 E= 3.251085D-01 MO Center= 6.5D-01, 4.5D-01, 7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 14.037655 9 C s 140 -11.163158 6 C s 43 -9.131164 2 C s 72 8.452241 3 C s 75 -6.853729 3 C pz 228 -6.494965 11 C s 229 6.316567 11 C px 192 5.707607 9 C pz 74 4.973080 3 C py 73 4.946425 3 C px Vector 97 Occ=0.000000D+00 E= 3.353523D-01 MO Center= -5.0D-01, -2.3D-01, -9.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 20.666652 6 C s 189 -14.017995 9 C s 190 10.385256 9 C px 230 -7.920855 11 C py 143 -7.363501 6 C pz 72 -6.182117 3 C s 228 -5.348845 11 C s 231 5.208459 11 C pz 101 -4.938563 4 C s 286 4.129605 13 N s Vector 98 Occ=0.000000D+00 E= 3.379203D-01 MO Center= 1.6D+00, 1.5D-01, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 30.873736 9 C s 72 22.386632 3 C s 43 -20.187947 2 C s 228 -20.060576 11 C s 44 8.713512 2 C px 231 8.045632 11 C pz 230 -6.040571 11 C py 190 5.562543 9 C px 191 -5.135327 9 C py 257 -3.812790 12 O s Vector 99 Occ=0.000000D+00 E= 3.418069D-01 MO Center= 7.9D-01, 2.0D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 22.629188 11 C s 43 19.066441 2 C s 189 -15.988931 9 C s 140 -13.948003 6 C s 72 -13.628555 3 C s 231 -13.028031 11 C pz 230 8.517814 11 C py 286 -8.172739 13 N s 257 -8.064076 12 O s 46 7.596558 2 C pz Vector 100 Occ=0.000000D+00 E= 3.432167D-01 MO Center= 4.7D-01, 6.2D-01, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.261006 12 O s 97 5.605581 4 C s 382 -5.479054 18 H s 192 5.382291 9 C pz 143 -5.340467 6 C pz 289 -5.326052 13 N pz 46 4.860118 2 C pz 229 -4.441993 11 C px 140 -4.377553 6 C s 44 4.272130 2 C px Vector 101 Occ=0.000000D+00 E= 3.547585D-01 MO Center= -8.1D-01, -4.2D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 8.729474 13 N px 75 8.572335 3 C pz 315 -8.550525 14 O s 228 8.358336 11 C s 104 -7.647870 4 C pz 43 6.712636 2 C s 189 -6.611683 9 C s 140 -6.247494 6 C s 344 5.376273 15 O s 74 -5.237111 3 C py Vector 102 Occ=0.000000D+00 E= 3.619477D-01 MO Center= 5.5D-01, 3.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 26.070739 6 C s 192 -9.733281 9 C pz 286 -9.622040 13 N s 190 8.002917 9 C px 189 -6.723642 9 C s 230 -6.720007 11 C py 141 6.422721 6 C px 208 -6.313087 10 H s 142 -5.363841 6 C py 44 -5.186073 2 C px Vector 103 Occ=0.000000D+00 E= 3.770986D-01 MO Center= -8.4D-02, 1.2D+00, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.808017 9 C s 43 -18.543055 2 C s 228 -17.754358 11 C s 72 17.269934 3 C s 140 -9.599540 6 C s 286 -8.905734 13 N s 185 7.646004 9 C s 44 7.293354 2 C px 136 -7.112323 6 C s 191 -6.392868 9 C py Vector 104 Occ=0.000000D+00 E= 3.843832D-01 MO Center= 6.4D-01, -3.3D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -14.033015 9 C s 43 13.149117 2 C s 72 -11.914205 3 C s 228 11.624216 11 C s 14 -8.651677 1 O s 140 8.163150 6 C s 286 7.833279 13 N s 257 -7.054825 12 O s 104 5.963528 4 C pz 230 5.423156 11 C py Vector 105 Occ=0.000000D+00 E= 3.866199D-01 MO Center= 7.0D-02, -1.8D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.754931 6 C s 189 -9.172370 9 C s 192 -9.011461 9 C pz 72 -6.804999 3 C s 315 -6.499845 14 O s 286 6.444280 13 N s 230 -6.037379 11 C py 208 -5.791057 10 H s 143 4.741944 6 C pz 142 -4.528392 6 C py Vector 106 Occ=0.000000D+00 E= 3.968503D-01 MO Center= -3.4D-01, -3.7D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 21.382591 13 N s 189 17.032167 9 C s 315 -12.836331 14 O s 43 -11.549364 2 C s 228 -10.974876 11 C s 140 -10.603498 6 C s 72 7.243768 3 C s 73 7.079943 3 C px 39 -5.100216 2 C s 104 4.978509 4 C pz Vector 107 Occ=0.000000D+00 E= 4.147294D-01 MO Center= 2.3D-02, 4.4D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.856138 13 N s 189 8.946265 9 C s 344 -7.556990 15 O s 140 -6.519548 6 C s 43 -6.361970 2 C s 228 -5.579469 11 C s 72 5.456456 3 C s 14 4.280693 1 O s 46 -3.885284 2 C pz 229 3.706440 11 C px Vector 108 Occ=0.000000D+00 E= 4.299283D-01 MO Center= -8.4D-02, -2.9D-01, 3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 18.224463 13 N s 189 14.049139 9 C s 43 -9.955978 2 C s 228 -9.937868 11 C s 344 -9.076322 15 O s 72 8.222777 3 C s 73 8.182477 3 C px 68 -8.087451 3 C s 140 -8.003992 6 C s 104 7.102296 4 C pz Vector 109 Occ=0.000000D+00 E= 4.368336D-01 MO Center= 3.1D-01, 4.7D-01, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -14.676374 13 N s 228 13.391015 11 C s 257 -9.682561 12 O s 68 -8.713216 3 C s 140 -8.708033 6 C s 43 8.585187 2 C s 230 7.717728 11 C py 315 6.052887 14 O s 189 -5.941225 9 C s 190 -5.906860 9 C px Vector 110 Occ=0.000000D+00 E= 4.540336D-01 MO Center= -1.8D-01, -6.7D-02, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 29.089830 9 C s 72 17.746052 3 C s 43 -17.235428 2 C s 140 -16.653238 6 C s 286 -15.464258 13 N s 228 -13.202948 11 C s 344 8.501650 15 O s 44 8.287343 2 C px 45 7.855360 2 C py 192 6.799845 9 C pz Vector 111 Occ=0.000000D+00 E= 4.647498D-01 MO Center= -4.5D-01, 3.0D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.228206 9 C s 228 -16.916112 11 C s 344 -15.026669 15 O s 43 -14.725447 2 C s 72 12.008844 3 C s 286 11.293763 13 N s 287 -9.324809 13 N px 315 6.955827 14 O s 185 -6.771707 9 C s 140 6.618306 6 C s Vector 112 Occ=0.000000D+00 E= 4.805961D-01 MO Center= -7.0D-01, -9.8D-02, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 12.777130 15 O s 287 10.882638 13 N px 315 -10.165609 14 O s 97 -6.609455 4 C s 101 5.900507 4 C s 140 -5.914814 6 C s 228 5.807947 11 C s 288 5.649478 13 N py 39 5.453796 2 C s 43 4.747575 2 C s Vector 113 Occ=0.000000D+00 E= 4.847045D-01 MO Center= 3.4D-01, 8.9D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 30.958952 9 C s 140 -24.669069 6 C s 72 18.222017 3 C s 43 -15.337626 2 C s 228 -10.908428 11 C s 39 -9.713477 2 C s 185 -8.982835 9 C s 44 8.502123 2 C px 192 7.269596 9 C pz 286 -6.976550 13 N s Vector 114 Occ=0.000000D+00 E= 4.901269D-01 MO Center= -1.7D-02, 3.2D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 21.225598 11 C s 43 19.428538 2 C s 189 -16.566374 9 C s 72 -15.523715 3 C s 140 -13.284456 6 C s 344 -11.343707 15 O s 315 8.869645 14 O s 229 -8.547754 11 C px 231 -8.499802 11 C pz 287 -8.302701 13 N px Vector 115 Occ=0.000000D+00 E= 4.969076D-01 MO Center= 9.8D-02, 1.9D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.780948 9 C s 140 -19.037438 6 C s 72 13.116324 3 C s 43 -11.317312 2 C s 68 -8.964175 3 C s 228 -7.999594 11 C s 315 -7.946536 14 O s 192 6.143272 9 C pz 44 5.966067 2 C px 73 5.045962 3 C px Vector 116 Occ=0.000000D+00 E= 5.017118D-01 MO Center= -5.4D-01, 2.3D-02, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 11.068688 15 O s 224 -7.218901 11 C s 286 -6.282007 13 N s 287 6.295144 13 N px 315 -5.228182 14 O s 69 4.723098 3 C px 228 4.570859 11 C s 43 4.308942 2 C s 136 -4.218340 6 C s 97 3.759404 4 C s Vector 117 Occ=0.000000D+00 E= 5.122666D-01 MO Center= -3.8D-01, 1.2D+00, 4.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 9.002562 6 C s 43 -6.582143 2 C s 228 -6.269188 11 C s 97 5.863507 4 C s 189 5.678181 9 C s 224 -5.447859 11 C s 72 5.373213 3 C s 39 4.692395 2 C s 185 -4.677684 9 C s 315 4.300125 14 O s Vector 118 Occ=0.000000D+00 E= 5.207270D-01 MO Center= 1.2D-01, 9.4D-02, 5.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.805326 9 C s 43 -10.505965 2 C s 72 9.737377 3 C s 228 -9.306118 11 C s 224 7.823749 11 C s 97 7.186025 4 C s 344 7.057081 15 O s 315 -6.632781 14 O s 68 -6.024616 3 C s 140 -5.441316 6 C s Vector 119 Occ=0.000000D+00 E= 5.314042D-01 MO Center= 8.2D-01, 3.3D-01, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.896190 9 C s 382 4.212875 18 H s 72 3.941008 3 C s 14 -3.875841 1 O s 41 -2.885708 2 C py 228 -2.765976 11 C s 185 2.750312 9 C s 226 -2.742254 11 C py 68 -2.579957 3 C s 191 -2.562056 9 C py Vector 120 Occ=0.000000D+00 E= 5.414227D-01 MO Center= -7.6D-01, 1.2D+00, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 22.588405 6 C s 228 -12.103835 11 C s 190 9.467905 9 C px 136 -9.113696 6 C s 43 -7.524588 2 C s 231 6.496186 11 C pz 97 6.180760 4 C s 230 -5.164548 11 C py 191 -4.277568 9 C py 185 3.831573 9 C s Vector 121 Occ=0.000000D+00 E= 5.502110D-01 MO Center= 4.8D-01, 2.2D-02, 6.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -8.388229 9 C s 140 7.922729 6 C s 43 5.930339 2 C s 344 -5.458704 15 O s 44 -5.144495 2 C px 72 -4.812039 3 C s 228 4.729225 11 C s 192 -4.697104 9 C pz 185 4.584453 9 C s 68 -4.210712 3 C s Vector 122 Occ=0.000000D+00 E= 5.527511D-01 MO Center= -8.7D-02, 7.9D-01, -5.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 13.940273 11 C s 189 -13.243224 9 C s 43 12.964650 2 C s 72 -10.744939 3 C s 39 7.767952 2 C s 136 7.007295 6 C s 140 -6.077017 6 C s 191 5.675745 9 C py 190 -5.048693 9 C px 231 -4.813248 11 C pz Vector 123 Occ=0.000000D+00 E= 5.599358D-01 MO Center= -6.6D-01, -1.0D+00, 1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 14.371525 13 N s 97 -12.791502 4 C s 140 -11.795183 6 C s 189 9.177732 9 C s 282 5.360689 13 N s 289 4.373100 13 N pz 73 3.974178 3 C px 344 -3.851593 15 O s 75 3.452183 3 C pz 100 3.447890 4 C pz Vector 124 Occ=0.000000D+00 E= 5.690826D-01 MO Center= 1.8D-01, 1.2D+00, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 35.819689 6 C s 189 -32.363539 9 C s 72 -17.319996 3 C s 43 9.914248 2 C s 44 -9.856745 2 C px 224 8.877579 11 C s 190 7.843893 9 C px 136 7.702724 6 C s 286 7.325754 13 N s 39 -7.125490 2 C s Vector 125 Occ=0.000000D+00 E= 5.717432D-01 MO Center= -1.2D-01, 4.3D-01, 1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.343548 2 C s 185 5.992126 9 C s 68 -5.624259 3 C s 97 -5.528092 4 C s 228 -4.747164 11 C s 43 -4.699637 2 C s 229 3.844013 11 C px 75 -3.447664 3 C pz 289 2.968548 13 N pz 373 2.842626 17 H s Vector 126 Occ=0.000000D+00 E= 5.798027D-01 MO Center= -5.0D-02, 1.0D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 17.188617 9 C s 72 11.859535 3 C s 43 -8.405353 2 C s 286 -8.422757 13 N s 224 -8.148167 11 C s 344 7.801627 15 O s 140 -7.483166 6 C s 228 -6.196141 11 C s 287 5.465348 13 N px 315 -5.236321 14 O s Vector 127 Occ=0.000000D+00 E= 6.050930D-01 MO Center= -1.4D-01, 1.8D-01, 6.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.181845 9 C s 43 -5.710658 2 C s 228 -5.563337 11 C s 72 4.712058 3 C s 39 -4.598708 2 C s 140 2.478662 6 C s 68 -2.362702 3 C s 191 -2.341181 9 C py 45 2.255562 2 C py 288 -2.092284 13 N py Vector 128 Occ=0.000000D+00 E= 6.066417D-01 MO Center= -8.0D-02, 4.7D-01, 2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 12.005706 11 C s 43 11.856730 2 C s 189 -11.854427 9 C s 72 -8.319207 3 C s 39 -5.802424 2 C s 229 -5.699162 11 C px 73 -4.684210 3 C px 287 -4.535511 13 N px 230 4.457995 11 C py 192 -4.420903 9 C pz Vector 129 Occ=0.000000D+00 E= 6.182204D-01 MO Center= 2.8D-01, 5.5D-01, -4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.522117 2 C s 228 -6.814054 11 C s 43 -6.295811 2 C s 68 -5.774567 3 C s 229 5.781348 11 C px 207 4.612014 10 H s 230 -4.005969 11 C py 75 -3.420731 3 C pz 362 3.320858 16 H s 72 3.290671 3 C s Vector 130 Occ=0.000000D+00 E= 6.354589D-01 MO Center= -1.9D-01, 1.1D+00, 2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.978477 9 C s 43 -7.560138 2 C s 228 -6.861003 11 C s 72 6.606731 3 C s 68 -4.818281 3 C s 75 -4.198724 3 C pz 224 -4.134615 11 C s 39 4.045490 2 C s 140 -3.529088 6 C s 97 -3.356396 4 C s Vector 131 Occ=0.000000D+00 E= 6.438417D-01 MO Center= -1.8D-02, 3.8D-01, 3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.762217 6 C s 224 10.164316 11 C s 97 7.444454 4 C s 189 -5.796740 9 C s 190 5.616044 9 C px 40 3.859615 2 C px 39 -3.554325 2 C s 191 -3.233620 9 C py 289 -3.175131 13 N pz 188 -3.100228 9 C pz Vector 132 Occ=0.000000D+00 E= 6.496060D-01 MO Center= 4.0D-01, 8.7D-01, 2.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 23.201453 9 C s 224 -15.163383 11 C s 43 -13.716376 2 C s 140 -12.690034 6 C s 72 12.552872 3 C s 228 -11.775977 11 C s 68 -9.568657 3 C s 73 7.404509 3 C px 75 -6.556136 3 C pz 39 6.181688 2 C s Vector 133 Occ=0.000000D+00 E= 6.517596D-01 MO Center= -1.0D+00, -1.2D+00, 8.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.800242 13 N s 75 -8.243207 3 C pz 104 8.006758 4 C pz 102 -7.445821 4 C px 103 -6.525960 4 C py 74 6.370162 3 C py 119 -6.275119 5 H s 120 -6.226409 5 H s 315 -6.205596 14 O s 185 -6.075992 9 C s Vector 134 Occ=0.000000D+00 E= 6.709199D-01 MO Center= -2.3D-01, 1.6D-01, 3.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 25.018429 6 C s 224 -15.000889 11 C s 189 -12.371868 9 C s 39 11.553153 2 C s 185 11.138125 9 C s 190 7.313064 9 C px 231 6.551920 11 C pz 97 5.906728 4 C s 45 -5.264369 2 C py 102 -5.249473 4 C px Vector 135 Occ=0.000000D+00 E= 6.791105D-01 MO Center= 3.2D-01, 1.6D-01, 6.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.044362 2 C s 185 -9.241896 9 C s 224 -8.751927 11 C s 68 -7.033602 3 C s 286 -6.996876 13 N s 140 -6.856626 6 C s 136 6.479862 6 C s 315 5.430674 14 O s 102 4.988697 4 C px 226 3.795916 11 C py Vector 136 Occ=0.000000D+00 E= 6.854040D-01 MO Center= 4.0D-02, 3.6D-01, 6.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.515059 6 C s 68 -12.693766 3 C s 228 -11.773586 11 C s 97 9.213942 4 C s 43 -8.408845 2 C s 190 7.507167 9 C px 231 5.118926 11 C pz 191 -5.086257 9 C py 224 4.764430 11 C s 75 -4.266024 3 C pz Vector 137 Occ=0.000000D+00 E= 6.875643D-01 MO Center= -4.3D-01, 2.0D+00, -2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 13.548901 9 C pz 140 -10.877203 6 C s 143 -9.641714 6 C pz 208 7.387248 10 H s 207 7.011991 10 H s 169 6.178455 8 H s 168 5.909423 8 H s 159 -5.841569 7 H s 142 5.481922 6 C py 43 -5.030792 2 C s Vector 138 Occ=0.000000D+00 E= 6.975662D-01 MO Center= -1.5D-01, 3.6D-01, 1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 5.250992 14 O s 68 5.208666 3 C s 97 -4.887518 4 C s 286 -4.671507 13 N s 225 4.323970 11 C px 69 -4.156679 3 C px 39 4.023732 2 C s 257 -4.023958 12 O s 100 -3.970539 4 C pz 75 -3.694312 3 C pz Vector 139 Occ=0.000000D+00 E= 7.130315D-01 MO Center= -3.1D-01, 7.2D-01, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.179041 9 C s 228 -13.667041 11 C s 43 -13.555039 2 C s 136 -11.492736 6 C s 97 -9.607852 4 C s 72 9.361825 3 C s 186 -5.568213 9 C px 68 4.702303 3 C s 230 -4.281832 11 C py 45 4.226675 2 C py Vector 140 Occ=0.000000D+00 E= 7.292314D-01 MO Center= -3.8D-01, -4.4D-01, -3.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.793579 13 N s 68 11.122528 3 C s 189 -9.602002 9 C s 140 8.700310 6 C s 282 -8.441659 13 N s 75 7.825759 3 C pz 97 -7.376765 4 C s 72 -6.869314 3 C s 43 5.596361 2 C s 287 4.719704 13 N px Vector 141 Occ=0.000000D+00 E= 7.421222D-01 MO Center= -4.1D-01, -2.6D-01, 3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.264434 6 C s 39 -6.256573 2 C s 68 5.061405 3 C s 136 -4.406167 6 C s 315 4.154228 14 O s 189 -4.095170 9 C s 40 3.734390 2 C px 224 3.360418 11 C s 287 -3.022770 13 N px 190 2.832823 9 C px Vector 142 Occ=0.000000D+00 E= 7.491085D-01 MO Center= -3.5D-01, 1.5D-01, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.989267 9 C s 97 -7.246653 4 C s 43 -7.200999 2 C s 185 6.999878 9 C s 228 -6.990461 11 C s 39 -6.807985 2 C s 136 -5.757230 6 C s 72 5.407313 3 C s 282 -5.325841 13 N s 286 3.859508 13 N s Vector 143 Occ=0.000000D+00 E= 7.598873D-01 MO Center= -1.5D-01, -7.7D-02, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.613308 9 C s 97 12.755266 4 C s 43 -10.367555 2 C s 72 10.128751 3 C s 68 -9.595993 3 C s 228 -8.867174 11 C s 136 -7.251724 6 C s 286 -6.377668 13 N s 69 5.635533 3 C px 185 5.453932 9 C s Vector 144 Occ=0.000000D+00 E= 7.646980D-01 MO Center= -1.2D-01, -4.6D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.881880 2 C s 282 5.592657 13 N s 228 4.287629 11 C s 140 -3.910308 6 C s 43 3.884329 2 C s 14 -3.719216 1 O s 224 -3.485440 11 C s 97 -3.309913 4 C s 40 2.838471 2 C px 136 -2.719643 6 C s Vector 145 Occ=0.000000D+00 E= 7.774667D-01 MO Center= 6.7D-02, 1.7D-01, 6.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.533125 9 C s 97 9.474251 4 C s 69 7.086548 3 C px 140 -6.942951 6 C s 72 6.307622 3 C s 39 -6.143858 2 C s 40 5.451707 2 C px 43 -5.438302 2 C s 286 -5.285278 13 N s 70 4.105874 3 C py Vector 146 Occ=0.000000D+00 E= 8.090323D-01 MO Center= -4.1D-02, 3.7D-01, 3.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 8.832723 11 C s 41 -5.256966 2 C py 39 -4.681999 2 C s 226 -3.948130 11 C py 69 -3.196397 3 C px 42 2.715118 2 C pz 227 2.655337 11 C pz 40 -1.948548 2 C px 70 -1.760392 3 C py 102 -1.519607 4 C px Vector 147 Occ=0.000000D+00 E= 8.305212D-01 MO Center= -3.0D-01, 2.6D-01, -3.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.274441 13 N s 226 5.914990 11 C py 140 5.561611 6 C s 189 -5.519544 9 C s 41 5.287796 2 C py 227 -4.823683 11 C pz 72 -4.420319 3 C s 224 -4.386440 11 C s 136 -3.887510 6 C s 68 3.805126 3 C s Vector 148 Occ=0.000000D+00 E= 8.559817D-01 MO Center= 3.0D-01, 3.4D-01, 2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 -7.208411 9 C s 140 7.102219 6 C s 68 6.444185 3 C s 286 4.643766 13 N s 41 4.269715 2 C py 228 -4.272619 11 C s 282 4.213507 13 N s 69 4.082972 3 C px 190 4.083386 9 C px 40 3.963889 2 C px Vector 149 Occ=0.000000D+00 E= 8.689849D-01 MO Center= 6.5D-02, 2.6D-01, -3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 12.044177 11 C s 228 10.674895 11 C s 97 -9.078415 4 C s 43 8.863082 2 C s 140 -8.620736 6 C s 257 -7.375509 12 O s 189 -7.268442 9 C s 72 -6.368838 3 C s 39 -5.261425 2 C s 225 4.895788 11 C px Vector 150 Occ=0.000000D+00 E= 8.777911D-01 MO Center= 2.3D-01, -4.7D-01, 5.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.036954 13 N s 189 -6.177928 9 C s 228 6.125715 11 C s 43 5.857067 2 C s 97 -5.854135 4 C s 39 -5.804569 2 C s 185 5.678809 9 C s 72 -5.166720 3 C s 68 4.049291 3 C s 225 3.930284 11 C px Vector 151 Occ=0.000000D+00 E= 8.898572D-01 MO Center= 3.1D-01, 4.1D-01, 4.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.777628 9 C s 43 -10.654811 2 C s 228 -10.413080 11 C s 72 9.494940 3 C s 140 -8.827876 6 C s 286 8.305926 13 N s 97 -7.260043 4 C s 68 7.059338 3 C s 192 5.397354 9 C pz 14 -4.933935 1 O s Vector 152 Occ=0.000000D+00 E= 8.935235D-01 MO Center= -4.0D-01, -5.5D-02, 1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.525006 13 N s 189 8.424238 9 C s 140 -5.498748 6 C s 228 -5.128872 11 C s 43 -4.963465 2 C s 315 -4.607872 14 O s 136 -4.075922 6 C s 39 3.946291 2 C s 72 3.695637 3 C s 344 -3.681633 15 O s Vector 153 Occ=0.000000D+00 E= 9.045902D-01 MO Center= -1.1D-01, 4.8D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 8.907692 13 N s 224 6.312876 11 C s 189 5.261562 9 C s 14 -5.032123 1 O s 228 -4.567513 11 C s 188 -4.224073 9 C pz 68 4.018520 3 C s 185 -3.944972 9 C s 136 3.726889 6 C s 43 -3.705291 2 C s Vector 154 Occ=0.000000D+00 E= 9.181062D-01 MO Center= -1.3D-02, 5.2D-02, -8.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.545004 3 C s 224 -8.506569 11 C s 40 8.448444 2 C px 226 8.310904 11 C py 41 7.641463 2 C py 227 -6.670963 11 C pz 69 5.247495 3 C px 39 4.759695 2 C s 185 -4.000675 9 C s 225 -4.011104 11 C px Vector 155 Occ=0.000000D+00 E= 9.345332D-01 MO Center= -5.2D-01, -4.0D-01, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.139171 9 C s 286 -9.716690 13 N s 140 -7.852715 6 C s 72 7.646003 3 C s 315 7.422938 14 O s 97 -6.808737 4 C s 43 -5.805765 2 C s 224 4.525196 11 C s 185 -4.363197 9 C s 228 -3.759464 11 C s Vector 156 Occ=0.000000D+00 E= 9.621307D-01 MO Center= -1.5D-01, 2.6D-01, 3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.018963 9 C s 39 -5.965433 2 C s 43 -4.945917 2 C s 140 -4.444618 6 C s 72 4.301028 3 C s 136 -4.046714 6 C s 228 -4.035924 11 C s 68 3.144353 3 C s 40 3.057491 2 C px 185 2.584811 9 C s Vector 157 Occ=0.000000D+00 E= 9.687386D-01 MO Center= 3.4D-01, 6.6D-01, 5.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.802148 4 C s 39 6.562135 2 C s 71 5.448032 3 C pz 185 -4.511501 9 C s 224 -3.924791 11 C s 42 -3.885751 2 C pz 282 -3.593817 13 N s 41 3.468860 2 C py 226 3.192427 11 C py 136 2.819438 6 C s Vector 158 Occ=0.000000D+00 E= 9.779782D-01 MO Center= 1.8D-01, 2.4D-01, 2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -15.467051 9 C s 39 15.165774 2 C s 43 10.807662 2 C s 72 -9.788672 3 C s 228 9.010358 11 C s 140 8.438285 6 C s 45 -4.757811 2 C py 226 4.407924 11 C py 14 -4.059417 1 O s 97 3.740595 4 C s Vector 159 Occ=0.000000D+00 E= 1.000851D+00 MO Center= 1.8D-01, -6.2D-03, 3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 10.753054 6 C s 185 -8.951654 9 C s 68 6.721397 3 C s 228 -5.734082 11 C s 40 5.590223 2 C px 225 -4.990163 11 C px 227 -4.883016 11 C pz 226 4.718278 11 C py 41 4.425651 2 C py 190 4.349053 9 C px Vector 160 Occ=0.000000D+00 E= 1.013532D+00 MO Center= -3.3D-01, 5.7D-01, 7.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -7.645247 13 N s 185 7.079185 9 C s 315 6.198526 14 O s 68 -4.420529 3 C s 40 -3.646971 2 C px 39 -2.973415 2 C s 140 2.961938 6 C s 287 -2.865700 13 N px 288 -2.760569 13 N py 225 2.411721 11 C px Vector 161 Occ=0.000000D+00 E= 1.016927D+00 MO Center= 1.5D-02, 2.7D-01, 3.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.284310 6 C s 228 -6.926800 11 C s 230 -4.943911 11 C py 190 4.876615 9 C px 226 -4.718304 11 C py 10 4.639289 1 O s 43 -4.325252 2 C s 231 4.100777 11 C pz 257 3.994466 12 O s 41 -3.713161 2 C py Vector 162 Occ=0.000000D+00 E= 1.046176D+00 MO Center= 2.9D-01, 3.3D-04, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.750633 11 C s 257 -8.456758 12 O s 140 -7.653733 6 C s 43 6.787678 2 C s 185 6.079412 9 C s 225 5.450353 11 C px 230 5.407334 11 C py 39 5.040390 2 C s 286 -4.360395 13 N s 100 -3.805576 4 C pz Vector 163 Occ=0.000000D+00 E= 1.051302D+00 MO Center= 4.8D-01, -1.2D-01, 4.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.083911 3 C s 189 -9.383731 9 C s 40 9.323090 2 C px 72 -6.836752 3 C s 140 6.530504 6 C s 286 6.308705 13 N s 41 6.243855 2 C py 43 5.849029 2 C s 69 5.875883 3 C px 185 -5.845072 9 C s Vector 164 Occ=0.000000D+00 E= 1.061997D+00 MO Center= -2.1D-01, 1.2D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 -4.700644 13 N s 14 4.373819 1 O s 140 4.335925 6 C s 189 -3.831150 9 C s 68 3.058235 3 C s 226 2.924447 11 C py 41 2.615272 2 C py 44 -2.538447 2 C px 185 -2.272784 9 C s 46 -2.139153 2 C pz Vector 165 Occ=0.000000D+00 E= 1.077921D+00 MO Center= 8.8D-01, 5.4D-01, 1.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.092560 6 C s 257 8.211893 12 O s 68 7.290483 3 C s 189 -6.531271 9 C s 253 -6.073366 12 O s 230 -4.397698 11 C py 190 4.066994 9 C px 97 -3.537004 4 C s 228 -3.485691 11 C s 98 -3.403026 4 C px Vector 166 Occ=0.000000D+00 E= 1.091143D+00 MO Center= -5.1D-01, -3.9D-01, -6.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.109334 15 O s 97 -4.655935 4 C s 315 4.123473 14 O s 136 3.911776 6 C s 286 -3.817421 13 N s 68 -3.425085 3 C s 43 -3.071602 2 C s 282 -2.903666 13 N s 228 -2.632941 11 C s 229 2.608200 11 C px Vector 167 Occ=0.000000D+00 E= 1.099184D+00 MO Center= -1.5D+00, -8.8D-01, -1.2D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.611410 3 C s 140 -4.463995 6 C s 224 -3.485091 11 C s 228 3.007608 11 C s 40 2.892417 2 C px 231 -2.792965 11 C pz 190 -2.565874 9 C px 43 2.467858 2 C s 229 -2.305242 11 C px 230 2.167599 11 C py Vector 168 Occ=0.000000D+00 E= 1.104093D+00 MO Center= 6.1D-01, 2.8D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.275732 2 C s 140 -8.228010 6 C s 224 -6.268358 11 C s 185 5.989293 9 C s 68 -5.738188 3 C s 229 -5.638738 11 C px 136 -5.391421 6 C s 228 4.413828 11 C s 43 3.920946 2 C s 44 3.903963 2 C px Vector 169 Occ=0.000000D+00 E= 1.104804D+00 MO Center= 3.3D-02, -2.9D-02, 5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.917584 2 C s 68 -5.380285 3 C s 224 4.968817 11 C s 189 4.208626 9 C s 228 -4.150122 11 C s 72 4.084640 3 C s 43 -4.015583 2 C s 286 -3.073513 13 N s 282 -2.933153 13 N s 315 2.738495 14 O s Vector 170 Occ=0.000000D+00 E= 1.114078D+00 MO Center= -8.7D-01, -2.6D-01, -3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 6.970581 11 C s 68 6.187823 3 C s 43 5.749654 2 C s 189 -5.536694 9 C s 344 4.918736 15 O s 10 -4.684638 1 O s 72 -4.273597 3 C s 224 4.286949 11 C s 286 -4.036364 13 N s 140 -3.947461 6 C s Vector 171 Occ=0.000000D+00 E= 1.119969D+00 MO Center= 2.6D-01, 4.7D-01, 3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.398987 3 C s 39 -7.044653 2 C s 40 4.888626 2 C px 69 4.130076 3 C px 189 -3.363968 9 C s 344 3.321534 15 O s 228 3.215971 11 C s 41 2.980587 2 C py 70 2.856445 3 C py 43 2.602849 2 C s Vector 172 Occ=0.000000D+00 E= 1.126976D+00 MO Center= 1.7D-01, -1.6D-01, -1.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.644542 15 O s 228 6.371337 11 C s 286 -6.228688 13 N s 43 5.715557 2 C s 189 -5.080782 9 C s 39 -4.947167 2 C s 282 -4.708125 13 N s 68 4.453605 3 C s 229 -4.109714 11 C px 14 -3.755169 1 O s Vector 173 Occ=0.000000D+00 E= 1.131927D+00 MO Center= 3.7D-01, 8.4D-04, 7.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 14.433215 9 C s 72 9.805215 3 C s 43 -9.277125 2 C s 228 -8.647736 11 C s 286 -6.789302 13 N s 185 -6.654057 9 C s 44 5.861749 2 C px 282 -4.298736 13 N s 140 -4.226305 6 C s 225 -3.583037 11 C px Vector 174 Occ=0.000000D+00 E= 1.147422D+00 MO Center= 4.9D-01, 2.4D-01, 3.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.276329 2 C s 68 -6.866917 3 C s 228 6.202047 11 C s 43 6.104659 2 C s 224 -6.088509 11 C s 189 -5.488238 9 C s 72 -5.003203 3 C s 282 -4.726612 13 N s 40 -4.600509 2 C px 97 3.713636 4 C s Vector 175 Occ=0.000000D+00 E= 1.162792D+00 MO Center= 1.9D-01, -1.3D-01, 3.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.683045 9 C s 224 -9.116308 11 C s 43 -8.939351 2 C s 72 8.021072 3 C s 228 -8.060019 11 C s 344 7.471092 15 O s 315 -5.156464 14 O s 68 -4.222279 3 C s 287 4.066194 13 N px 140 -3.930152 6 C s Vector 176 Occ=0.000000D+00 E= 1.164253D+00 MO Center= -5.6D-01, -2.3D-01, -8.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.126070 9 C s 344 -11.093242 15 O s 140 -9.471033 6 C s 286 9.066480 13 N s 43 -7.252762 2 C s 72 7.160213 3 C s 228 -6.858311 11 C s 311 6.402910 14 O s 287 -6.262666 13 N px 283 -5.207260 13 N px Vector 177 Occ=0.000000D+00 E= 1.175584D+00 MO Center= -1.3D-01, -6.7D-01, 2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.729800 6 C s 189 -4.390327 9 C s 97 4.210122 4 C s 185 -3.779079 9 C s 286 3.316710 13 N s 282 3.232125 13 N s 72 -3.082838 3 C s 136 3.001444 6 C s 224 2.956247 11 C s 289 -2.875134 13 N pz Vector 178 Occ=0.000000D+00 E= 1.192837D+00 MO Center= 8.8D-01, 3.2D-01, 3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.225260 9 C s 43 -16.442293 2 C s 228 -16.489979 11 C s 72 13.357127 3 C s 224 10.239957 11 C s 231 5.216384 11 C pz 229 5.048902 11 C px 68 -4.474051 3 C s 253 -4.284560 12 O s 41 -3.724972 2 C py Vector 179 Occ=0.000000D+00 E= 1.197573D+00 MO Center= 2.3D-01, 2.3D-01, 9.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.015851 3 C s 225 -6.337308 11 C px 10 -6.256051 1 O s 40 5.706691 2 C px 185 -5.677986 9 C s 42 5.400633 2 C pz 97 -5.313855 4 C s 224 4.517975 11 C s 41 -4.174496 2 C py 44 4.175712 2 C px Vector 180 Occ=0.000000D+00 E= 1.202020D+00 MO Center= 1.4D-01, -1.3D-03, 1.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.499324 11 C s 68 6.023213 3 C s 40 5.296991 2 C px 69 4.899388 3 C px 41 4.710137 2 C py 286 4.225719 13 N s 226 3.773992 11 C py 227 -3.443487 11 C pz 344 -2.878904 15 O s 136 -2.815183 6 C s Vector 181 Occ=0.000000D+00 E= 1.212057D+00 MO Center= 4.7D-02, 4.7D-01, -4.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 10.368004 14 O s 287 -5.916580 13 N px 228 5.303115 11 C s 286 -5.208889 13 N s 283 -4.946749 13 N px 186 4.370966 9 C px 43 4.071227 2 C s 344 -3.951430 15 O s 189 -3.894041 9 C s 288 -3.857570 13 N py Vector 182 Occ=0.000000D+00 E= 1.225286D+00 MO Center= -2.1D-01, -8.2D-02, -5.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.283581 13 N s 315 -7.151396 14 O s 185 5.450213 9 C s 344 -5.047562 15 O s 140 4.310510 6 C s 311 4.257917 14 O s 189 -4.135430 9 C s 68 -3.434546 3 C s 289 -3.338377 13 N pz 226 -3.104461 11 C py Vector 183 Occ=0.000000D+00 E= 1.238265D+00 MO Center= -4.3D-01, -2.8D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.748885 9 C s 224 -9.498218 11 C s 140 -9.105608 6 C s 344 -7.131672 15 O s 72 6.675384 3 C s 43 -6.209734 2 C s 225 5.474590 11 C px 228 -5.096847 11 C s 286 5.037365 13 N s 185 4.978177 9 C s Vector 184 Occ=0.000000D+00 E= 1.252401D+00 MO Center= -6.3D-03, -1.4D-01, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 12.795149 14 O s 189 -8.006328 9 C s 286 -7.461393 13 N s 253 7.161059 12 O s 287 -7.070427 13 N px 68 6.955364 3 C s 344 -5.656592 15 O s 311 -5.206640 14 O s 43 4.537653 2 C s 228 4.455804 11 C s Vector 185 Occ=0.000000D+00 E= 1.261542D+00 MO Center= -4.2D-01, -3.2D-01, -7.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 12.597866 14 O s 189 -11.417943 9 C s 97 10.343856 4 C s 228 8.170960 11 C s 344 -8.103793 15 O s 43 7.999407 2 C s 287 -7.764253 13 N px 68 -7.695631 3 C s 72 -7.079009 3 C s 39 6.885540 2 C s Vector 186 Occ=0.000000D+00 E= 1.270683D+00 MO Center= -1.4D-01, -9.9D-03, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.643201 2 C s 68 -7.595290 3 C s 69 -6.257015 3 C px 140 5.046793 6 C s 70 -4.033066 3 C py 311 3.806986 14 O s 229 3.685704 11 C px 189 -3.658271 9 C s 315 -3.558195 14 O s 344 3.442152 15 O s Vector 187 Occ=0.000000D+00 E= 1.282677D+00 MO Center= -9.2D-02, 1.9D-01, 2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.059521 2 C s 97 -7.933933 4 C s 189 -7.476967 9 C s 68 6.108026 3 C s 43 5.584548 2 C s 228 4.809771 11 C s 72 -4.159151 3 C s 69 -4.010270 3 C px 344 4.011092 15 O s 98 -3.973013 4 C px Vector 188 Occ=0.000000D+00 E= 1.302138D+00 MO Center= 4.8D-02, 4.0D-02, 3.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.961143 9 C s 72 6.691829 3 C s 43 -6.539276 2 C s 286 -6.131376 13 N s 136 -5.990854 6 C s 228 -5.206681 11 C s 39 5.069072 2 C s 253 4.852661 12 O s 68 -4.488201 3 C s 224 -4.326717 11 C s Vector 189 Occ=0.000000D+00 E= 1.310625D+00 MO Center= 9.4D-02, 8.5D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.713514 6 C s 39 9.238635 2 C s 97 -9.001965 4 C s 189 -8.460033 9 C s 68 8.311235 3 C s 286 8.080846 13 N s 136 -6.973310 6 C s 226 5.351974 11 C py 344 -5.317077 15 O s 340 5.058629 15 O s Vector 190 Occ=0.000000D+00 E= 1.319461D+00 MO Center= -2.7D-01, -3.8D-01, -2.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -8.801974 15 O s 286 8.561783 13 N s 340 7.194747 15 O s 185 -6.122704 9 C s 39 5.400376 2 C s 69 -5.391983 3 C px 311 -5.010366 14 O s 283 4.949826 13 N px 287 -4.645879 13 N px 40 -4.559205 2 C px Vector 191 Occ=0.000000D+00 E= 1.323234D+00 MO Center= -1.2D-01, -4.7D-02, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.537646 3 C s 344 8.155651 15 O s 140 6.510288 6 C s 340 -6.178463 15 O s 189 -5.933688 9 C s 286 -5.657990 13 N s 253 -5.225531 12 O s 185 -4.945591 9 C s 97 4.639977 4 C s 64 -4.402857 3 C s Vector 192 Occ=0.000000D+00 E= 1.336521D+00 MO Center= 2.8D-01, 3.5D-01, 2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -12.569440 11 C s 189 12.217115 9 C s 140 -7.854299 6 C s 72 7.245684 3 C s 68 7.084644 3 C s 43 -5.410115 2 C s 311 -4.722271 14 O s 97 4.665968 4 C s 44 4.566534 2 C px 69 4.415321 3 C px Vector 193 Occ=0.000000D+00 E= 1.358609D+00 MO Center= -6.3D-01, -3.6D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.842612 11 C s 97 -6.892842 4 C s 189 -6.460698 9 C s 286 6.330020 13 N s 344 -6.122868 15 O s 41 -6.087484 2 C py 340 6.064629 15 O s 282 -4.764651 13 N s 72 -4.711207 3 C s 140 3.958479 6 C s Vector 194 Occ=0.000000D+00 E= 1.367772D+00 MO Center= -3.7D-01, -2.2D-02, -2.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.011028 9 C s 39 8.485455 2 C s 228 -7.509153 11 C s 43 -7.039988 2 C s 136 -6.772251 6 C s 69 -6.683991 3 C px 72 6.262148 3 C s 68 -5.088705 3 C s 40 -4.907408 2 C px 100 -4.214470 4 C pz Vector 195 Occ=0.000000D+00 E= 1.369514D+00 MO Center= -8.2D-02, 3.4D-01, 1.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 18.908289 11 C s 185 -11.169902 9 C s 39 -8.838554 2 C s 225 -7.413855 11 C px 68 5.618509 3 C s 136 -5.434580 6 C s 253 4.773699 12 O s 43 -4.223467 2 C s 220 -4.159005 11 C s 228 -4.102999 11 C s Vector 196 Occ=0.000000D+00 E= 1.384955D+00 MO Center= -5.4D-01, 2.0D-01, -1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 14.655617 6 C s 224 -10.662889 11 C s 185 -6.813213 9 C s 186 5.258210 9 C px 68 4.796173 3 C s 140 -4.616998 6 C s 41 3.971111 2 C py 137 3.789587 6 C px 311 3.644614 14 O s 132 -3.599607 6 C s Vector 197 Occ=0.000000D+00 E= 1.392048D+00 MO Center= 4.6D-01, 1.2D-01, 4.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.855915 9 C s 136 -8.765210 6 C s 97 -8.407296 4 C s 228 -6.870001 11 C s 43 -6.696114 2 C s 72 5.964458 3 C s 185 5.474696 9 C s 286 5.272390 13 N s 68 5.006066 3 C s 69 -4.292313 3 C px Vector 198 Occ=0.000000D+00 E= 1.403201D+00 MO Center= -1.1D-02, 2.2D-01, 2.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.492050 4 C s 39 -11.884351 2 C s 286 -8.330697 13 N s 140 8.023762 6 C s 69 4.921090 3 C px 224 4.780851 11 C s 344 4.669171 15 O s 10 -4.364528 1 O s 190 4.197651 9 C px 40 3.690876 2 C px Vector 199 Occ=0.000000D+00 E= 1.424931D+00 MO Center= 3.4D-01, 3.3D-01, 3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.050720 2 C s 224 -17.023473 11 C s 68 -14.859807 3 C s 97 10.830264 4 C s 286 -9.604818 13 N s 140 -8.809682 6 C s 189 6.703235 9 C s 136 6.031817 6 C s 226 5.155839 11 C py 72 4.785422 3 C s Vector 200 Occ=0.000000D+00 E= 1.430332D+00 MO Center= 1.9D-01, 6.6D-01, 3.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.135420 3 C s 185 6.123423 9 C s 140 4.421954 6 C s 41 3.508683 2 C py 229 3.107530 11 C px 224 -3.078113 11 C s 228 -2.911500 11 C s 286 -2.800204 13 N s 43 -2.342364 2 C s 257 -2.212537 12 O s Vector 201 Occ=0.000000D+00 E= 1.432588D+00 MO Center= -4.6D-01, 4.0D-01, 7.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.215390 2 C s 68 -8.534171 3 C s 228 -4.943228 11 C s 43 -4.747757 2 C s 189 4.558866 9 C s 72 3.970311 3 C s 224 -2.851606 11 C s 35 -2.633681 2 C s 40 -2.589073 2 C px 192 2.489873 9 C pz Vector 202 Occ=0.000000D+00 E= 1.464720D+00 MO Center= -4.6D-01, 5.2D-01, 4.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.549417 9 C s 97 9.670453 4 C s 136 -8.845020 6 C s 40 5.924218 2 C px 140 5.652172 6 C s 224 -5.412185 11 C s 39 -5.157845 2 C s 189 -4.902798 9 C s 10 -4.753681 1 O s 181 -4.150767 9 C s Vector 203 Occ=0.000000D+00 E= 1.475838D+00 MO Center= -2.0D-01, 4.9D-01, 3.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.520831 4 C s 136 -8.532330 6 C s 185 7.446273 9 C s 68 -5.808319 3 C s 140 4.617947 6 C s 286 -4.224207 13 N s 98 4.002776 4 C px 189 -3.859811 9 C s 14 -3.819707 1 O s 39 3.670051 2 C s Vector 204 Occ=0.000000D+00 E= 1.479956D+00 MO Center= -1.1D-01, 7.7D-01, -3.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 13.907482 11 C s 97 12.577130 4 C s 39 -11.373645 2 C s 185 -9.914543 9 C s 68 -7.773463 3 C s 225 -6.461599 11 C px 69 4.738555 3 C px 253 4.483885 12 O s 40 4.285399 2 C px 98 3.959281 4 C px Vector 205 Occ=0.000000D+00 E= 1.488067D+00 MO Center= -7.3D-01, 1.2D+00, 6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.848466 4 C s 185 -4.818835 9 C s 189 4.749752 9 C s 72 3.872845 3 C s 168 3.847580 8 H s 69 3.735353 3 C px 40 3.402832 2 C px 43 -3.301756 2 C s 39 -3.217300 2 C s 167 3.213080 8 H s Vector 206 Occ=0.000000D+00 E= 1.499074D+00 MO Center= -1.7D-01, 8.9D-02, 3.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.988313 9 C s 39 11.655984 2 C s 224 -9.880030 11 C s 97 -8.896765 4 C s 140 -8.018034 6 C s 72 6.860268 3 C s 43 -6.424006 2 C s 136 -5.548714 6 C s 228 -5.333722 11 C s 68 -4.743278 3 C s Vector 207 Occ=0.000000D+00 E= 1.516702D+00 MO Center= -6.2D-01, -2.7D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -8.341228 6 C s 68 7.655615 3 C s 97 -7.017763 4 C s 185 -6.112053 9 C s 39 -5.901113 2 C s 224 5.475842 11 C s 228 4.769270 11 C s 102 4.008747 4 C px 119 3.548974 5 H s 41 3.376155 2 C py Vector 208 Occ=0.000000D+00 E= 1.535783D+00 MO Center= -8.0D-01, 1.5D+00, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.929573 9 C s 136 -9.637985 6 C s 39 5.927431 2 C s 140 -3.646535 6 C s 224 -3.451345 11 C s 188 2.776857 9 C pz 158 2.692875 7 H s 204 -2.523826 9 C dzz 157 2.479313 7 H s 181 -2.379757 9 C s Vector 209 Occ=0.000000D+00 E= 1.539885D+00 MO Center= -3.8D-01, -7.5D-01, 1.3D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.997890 3 C s 97 -9.392610 4 C s 228 9.123309 11 C s 189 -9.073077 9 C s 43 8.872365 2 C s 75 6.960168 3 C pz 372 -5.734910 17 H s 136 5.437696 6 C s 72 -5.304224 3 C s 74 -4.452109 3 C py Vector 210 Occ=0.000000D+00 E= 1.553694D+00 MO Center= 1.4D-01, 1.4D+00, -5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 12.520379 9 C s 207 -6.430991 10 H s 192 -5.631044 9 C pz 136 -5.044612 6 C s 140 4.541122 6 C s 189 4.407966 9 C s 39 3.894536 2 C s 97 3.870471 4 C s 208 -3.647724 10 H s 286 -3.580940 13 N s Vector 211 Occ=0.000000D+00 E= 1.584891D+00 MO Center= 2.4D-02, -3.3D-01, 3.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -8.062690 9 C s 68 7.508076 3 C s 140 6.620834 6 C s 43 4.453689 2 C s 72 -4.322768 3 C s 282 -4.172843 13 N s 225 -3.867059 11 C px 75 3.490748 3 C pz 97 -3.096663 4 C s 286 3.109903 13 N s Vector 212 Occ=0.000000D+00 E= 1.598148D+00 MO Center= 2.3D-01, 6.1D-01, 1.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.818875 3 C s 189 -9.532797 9 C s 40 8.475239 2 C px 225 -6.401132 11 C px 72 -6.223080 3 C s 43 5.805047 2 C s 185 -5.823752 9 C s 224 5.262687 11 C s 41 5.020655 2 C py 228 4.992983 11 C s Vector 213 Occ=0.000000D+00 E= 1.602106D+00 MO Center= -4.3D-01, 1.7D-01, -5.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.877740 3 C s 185 -6.215991 9 C s 140 5.659341 6 C s 226 5.583514 11 C py 189 -4.801183 9 C s 227 -4.734736 11 C pz 40 4.388191 2 C px 41 4.151698 2 C py 192 -3.594398 9 C pz 186 -3.428742 9 C px Vector 214 Occ=0.000000D+00 E= 1.644299D+00 MO Center= -9.7D-02, 7.3D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.805306 9 C s 39 -9.616058 2 C s 97 -8.773798 4 C s 136 -7.468978 6 C s 68 7.175660 3 C s 282 6.883590 13 N s 224 -6.615782 11 C s 189 5.199150 9 C s 140 -4.324081 6 C s 315 4.107811 14 O s Vector 215 Occ=0.000000D+00 E= 1.674560D+00 MO Center= 2.3D-01, 2.6D-01, -1.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.054472 9 C s 189 -7.988938 9 C s 140 5.688628 6 C s 72 -4.089048 3 C s 226 -3.992004 11 C py 41 -3.968840 2 C py 43 3.937094 2 C s 68 -3.432319 3 C s 228 2.938341 11 C s 199 -2.917645 9 C dxx Vector 216 Occ=0.000000D+00 E= 1.711351D+00 MO Center= -3.4D-01, -3.5D-01, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.415942 13 N s 285 6.697888 13 N pz 100 6.622146 4 C pz 97 -4.276140 4 C s 39 -3.959739 2 C s 69 3.933309 3 C px 40 3.345706 2 C px 140 2.534684 6 C s 315 2.378545 14 O s 70 2.256141 3 C py Vector 217 Occ=0.000000D+00 E= 1.740141D+00 MO Center= 4.4D-01, -5.2D-02, 4.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -10.668513 9 C s 39 10.431299 2 C s 140 8.156774 6 C s 72 -5.775604 3 C s 43 5.700257 2 C s 224 -5.302199 11 C s 228 3.934688 11 C s 97 3.586229 4 C s 282 -3.526856 13 N s 136 3.467537 6 C s Vector 218 Occ=0.000000D+00 E= 1.776375D+00 MO Center= -2.1D-01, -2.8D-01, -5.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.290704 9 C s 136 -5.627858 6 C s 181 -3.383788 9 C s 204 -2.995021 9 C dzz 68 2.773710 3 C s 253 2.357570 12 O s 285 -2.083143 13 N pz 189 -2.054664 9 C s 100 -1.999626 4 C pz 43 1.977636 2 C s Vector 219 Occ=0.000000D+00 E= 1.805098D+00 MO Center= 2.7D-01, -1.0D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.951622 2 C px 68 4.743989 3 C s 69 4.215402 3 C px 100 3.431805 4 C pz 41 3.143829 2 C py 185 -3.055967 9 C s 157 2.797406 7 H s 204 2.778767 9 C dzz 206 -2.721672 10 H s 225 -2.586939 11 C px Vector 220 Occ=0.000000D+00 E= 1.834240D+00 MO Center= -5.6D-01, -1.5D-01, -6.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.490206 2 C s 283 4.351591 13 N px 206 -3.341241 10 H s 311 -3.340628 14 O s 97 -3.115987 4 C s 157 3.120678 7 H s 340 2.835676 15 O s 315 -2.718395 14 O s 69 -2.693419 3 C px 152 -2.566224 6 C dxz Vector 221 Occ=0.000000D+00 E= 1.845848D+00 MO Center= 1.8D-01, -4.0D-01, 3.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 4.344039 9 C s 97 3.748656 4 C s 69 3.485282 3 C px 181 -3.297590 9 C s 100 3.195590 4 C pz 224 -3.197994 11 C s 35 -3.130435 2 C s 220 3.043978 11 C s 53 -3.025862 2 C dxx 68 -2.743278 3 C s Vector 222 Occ=0.000000D+00 E= 1.862249D+00 MO Center= -7.4D-01, -5.4D-01, -6.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.384926 11 C s 282 4.388060 13 N s 286 -4.362670 13 N s 206 -3.030659 10 H s 204 2.765955 9 C dzz 157 2.731450 7 H s 315 2.536904 14 O s 185 -2.440439 9 C s 201 -2.124025 9 C dxz 93 -2.108388 4 C s Vector 223 Occ=0.000000D+00 E= 1.893612D+00 MO Center= -5.0D-01, -4.2D-01, -2.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.395782 9 C s 282 6.231529 13 N s 68 -4.351754 3 C s 97 4.236354 4 C s 225 3.961459 11 C px 40 -3.740811 2 C px 189 -3.408373 9 C s 227 2.664241 11 C pz 206 -2.599823 10 H s 238 -2.442942 11 C dxx Vector 224 Occ=0.000000D+00 E= 1.906048D+00 MO Center= 7.9D-01, 5.1D-01, 2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.676380 6 C s 185 6.551976 9 C s 282 -4.585421 13 N s 40 -3.862834 2 C px 227 3.502389 11 C pz 41 -3.374356 2 C py 167 -3.143613 8 H s 226 -3.144035 11 C py 201 -3.022764 9 C dxz 189 -3.001548 9 C s Vector 225 Occ=0.000000D+00 E= 1.926566D+00 MO Center= -5.6D-01, -4.2D-01, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.473488 13 N s 185 -4.420630 9 C s 140 3.218235 6 C s 224 3.111761 11 C s 286 -2.403922 13 N s 278 -2.304571 13 N s 157 -2.273410 7 H s 189 -2.253862 9 C s 206 1.911299 10 H s 299 -1.851237 13 N dyy Vector 226 Occ=0.000000D+00 E= 1.947427D+00 MO Center= 2.9D-01, -4.4D-01, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 10.922747 13 N s 185 -5.500494 9 C s 40 4.850451 2 C px 64 4.368701 3 C s 93 -4.151238 4 C s 116 -4.141383 4 C dzz 286 -3.993844 13 N s 82 3.934795 3 C dxx 72 3.873338 3 C s 68 3.592614 3 C s Vector 227 Occ=0.000000D+00 E= 1.983520D+00 MO Center= -1.7D-01, 1.2D+00, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.732745 6 C dzz 282 6.561496 13 N s 132 6.295154 6 C s 167 -6.007993 8 H s 140 5.005417 6 C s 189 -4.549488 9 C s 199 -4.558685 9 C dxx 181 -4.442441 9 C s 200 4.105994 9 C dxy 204 -3.718742 9 C dzz Vector 228 Occ=0.000000D+00 E= 2.014522D+00 MO Center= 4.8D-01, 1.3D-01, 4.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.176810 10 H s 204 3.978912 9 C dzz 97 -3.487052 4 C s 40 -3.196825 2 C px 157 3.119437 7 H s 87 -2.929085 3 C dzz 69 -2.703538 3 C px 39 2.685774 2 C s 118 -2.589201 5 H s 152 -2.511434 6 C dxz Vector 229 Occ=0.000000D+00 E= 2.045947D+00 MO Center= 4.0D-01, -1.5D-01, 5.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.572338 9 C s 43 -4.442202 2 C s 72 4.449465 3 C s 228 -4.451852 11 C s 83 3.759425 3 C dxy 116 -3.576254 4 C dzz 286 -3.165026 13 N s 185 -2.821091 9 C s 82 2.519057 3 C dxx 206 2.522605 10 H s Vector 230 Occ=0.000000D+00 E= 2.102169D+00 MO Center= -1.0D+00, -7.9D-01, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.899307 11 C s 185 -5.346646 9 C s 140 3.484365 6 C s 189 -2.605073 9 C s 39 -2.454644 2 C s 225 -2.436058 11 C px 10 -2.133779 1 O s 187 1.985347 9 C py 181 1.904258 9 C s 82 -1.782602 3 C dxx Vector 231 Occ=0.000000D+00 E= 2.120881D+00 MO Center= 1.9D-01, -4.0D-02, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 4.787809 2 C dxy 224 4.416623 11 C s 82 -3.940594 3 C dxx 35 3.493745 2 C s 55 -3.434327 2 C dxz 239 2.888190 11 C dxy 371 -2.742623 17 H s 41 -2.702748 2 C py 242 2.687633 11 C dyz 116 2.617966 4 C dzz Vector 232 Occ=0.000000D+00 E= 2.168705D+00 MO Center= 1.2D+00, 1.3D-01, 7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.846826 9 C s 39 -2.873800 2 C s 41 -2.599426 2 C py 204 -2.358398 9 C dzz 206 2.285743 10 H s 97 -2.052731 4 C s 181 -2.026769 9 C s 371 1.856201 17 H s 87 -1.833990 3 C dzz 240 -1.829195 11 C dxz Vector 233 Occ=0.000000D+00 E= 2.211126D+00 MO Center= 1.5D+00, -4.5D-02, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.597403 1 O s 68 4.542121 3 C s 361 -4.259027 16 H s 224 -3.238701 11 C s 97 -3.177002 4 C s 12 -2.972488 1 O py 57 2.670523 2 C dyz 253 2.644607 12 O s 84 2.025680 3 C dxz 368 -1.758546 16 H py Vector 234 Occ=0.000000D+00 E= 2.255001D+00 MO Center= -1.0D+00, -9.3D-01, -8.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.811473 13 N s 286 3.593381 13 N s 296 -3.561557 13 N dxx 315 -3.294711 14 O s 301 -2.963466 13 N dzz 278 -2.399227 13 N s 68 2.284812 3 C s 93 2.155394 4 C s 185 -2.165721 9 C s 64 -1.768949 3 C s Vector 235 Occ=0.000000D+00 E= 2.279555D+00 MO Center= 1.4D+00, -1.1D-01, 9.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.758654 11 C s 361 4.621343 16 H s 253 4.395396 12 O s 43 4.310148 2 C s 189 -3.839733 9 C s 72 -3.543697 3 C s 12 3.224826 1 O py 39 -3.178465 2 C s 230 2.123171 11 C py 254 -2.086714 12 O px Vector 236 Occ=0.000000D+00 E= 2.291971D+00 MO Center= -2.4D-01, -7.2D-01, -4.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.763164 9 C s 361 -3.553525 16 H s 286 3.407082 13 N s 228 -3.160248 11 C s 43 -3.044445 2 C s 68 3.037710 3 C s 10 2.967532 1 O s 72 2.849890 3 C s 97 -2.792317 4 C s 253 -2.691697 12 O s Vector 237 Occ=0.000000D+00 E= 2.333580D+00 MO Center= 1.6D+00, 9.6D-01, 7.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 -7.406607 18 H s 253 6.947440 12 O s 189 -5.568643 9 C s 255 4.554762 12 O py 43 4.525229 2 C s 228 4.409234 11 C s 72 -4.042435 3 C s 224 -3.561996 11 C s 68 3.360877 3 C s 388 2.754353 18 H py Vector 238 Occ=0.000000D+00 E= 2.377577D+00 MO Center= 7.5D-01, -4.1D-02, 2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.933494 12 O s 286 -3.707418 13 N s 381 -3.233920 18 H s 361 -3.032500 16 H s 340 -2.727216 15 O s 10 2.573802 1 O s 113 -2.446393 4 C dxz 225 -2.434365 11 C px 254 -2.187914 12 O px 189 -2.076321 9 C s Vector 239 Occ=0.000000D+00 E= 2.427250D+00 MO Center= 7.6D-01, 1.2D-01, 1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 9.260185 12 O s 225 -5.886772 11 C px 140 -5.722285 6 C s 10 -5.459332 1 O s 40 4.379497 2 C px 189 4.091276 9 C s 254 -3.847431 12 O px 238 -3.377883 11 C dxx 113 3.131367 4 C dxz 311 -3.019569 14 O s Vector 240 Occ=0.000000D+00 E= 2.502904D+00 MO Center= -7.5D-01, -1.1D+00, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.365892 15 O s 282 6.005085 13 N s 10 -4.451494 1 O s 118 -3.705788 5 H s 68 3.287899 3 C s 283 -3.080053 13 N px 371 2.747109 17 H s 224 -2.712782 11 C s 87 -2.573917 3 C dzz 341 -2.468482 15 O px Vector 241 Occ=0.000000D+00 E= 2.514549D+00 MO Center= 1.3D+00, 3.6D-01, 5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 5.279060 11 C dxy 54 5.199833 2 C dxy 140 5.050895 6 C s 228 -4.421743 11 C s 55 -3.995417 2 C dxz 10 3.885122 1 O s 311 -3.302614 14 O s 43 -3.278464 2 C s 68 -2.890494 3 C s 40 -2.687060 2 C px Vector 242 Occ=0.000000D+00 E= 2.535836D+00 MO Center= -4.1D-01, -7.0D-01, -5.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -5.011316 14 O s 340 -4.892937 15 O s 282 4.763467 13 N s 10 4.572947 1 O s 286 -4.324398 13 N s 40 -3.974592 2 C px 285 -3.096045 13 N pz 225 3.036887 11 C px 253 -2.957502 12 O s 39 2.819555 2 C s Vector 243 Occ=0.000000D+00 E= 2.574115D+00 MO Center= -6.5D-01, -7.4D-01, -1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.797827 14 O s 283 -5.054450 13 N px 312 -3.615986 14 O px 39 -3.500310 2 C s 340 -3.239646 15 O s 97 3.070259 4 C s 298 2.974172 13 N dxz 98 2.844514 4 C px 282 -2.778116 13 N s 344 -2.541619 15 O s Vector 244 Occ=0.000000D+00 E= 2.664099D+00 MO Center= -1.1D+00, -9.1D-01, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.494079 13 N s 228 -3.312260 11 C s 189 3.127473 9 C s 43 -2.873822 2 C s 344 -2.827267 15 O s 315 -2.475664 14 O s 311 2.333228 14 O s 111 -2.114515 4 C dxx 285 2.041693 13 N pz 104 2.023845 4 C pz Vector 245 Occ=0.000000D+00 E= 2.719870D+00 MO Center= 1.3D+00, -6.1D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.991519 9 C s 68 5.564988 3 C s 43 -5.466168 2 C s 39 -5.437371 2 C s 97 -5.223452 4 C s 72 4.700113 3 C s 228 -4.705085 11 C s 10 -4.579513 1 O s 140 -3.203712 6 C s 371 2.915284 17 H s Vector 246 Occ=0.000000D+00 E= 2.767790D+00 MO Center= 1.7D+00, 1.4D+00, 2.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.719938 11 C s 140 6.397211 6 C s 228 -6.149865 11 C s 43 -4.454310 2 C s 257 3.920204 12 O s 230 -3.660992 11 C py 190 3.247364 9 C px 239 -3.160641 11 C dxy 41 2.573766 2 C py 39 2.536097 2 C s Vector 247 Occ=0.000000D+00 E= 2.781174D+00 MO Center= -7.5D-01, 4.2D-01, 2.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.080356 6 C s 189 -2.810753 9 C s 43 1.727860 2 C s 206 1.713953 10 H s 72 -1.599143 3 C s 167 -1.213755 8 H s 286 1.177772 13 N s 311 1.141287 14 O s 228 1.095163 11 C s 45 -1.058387 2 C py Vector 248 Occ=0.000000D+00 E= 2.822780D+00 MO Center= -9.2D-01, 1.0D+00, 2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.691445 11 C s 43 3.901027 2 C s 189 -3.424464 9 C s 140 -3.289720 6 C s 286 -2.562555 13 N s 72 -2.441845 3 C s 190 -2.190271 9 C px 185 2.055818 9 C s 10 -1.720980 1 O s 230 1.665822 11 C py Vector 249 Occ=0.000000D+00 E= 2.838994D+00 MO Center= -3.6D-01, 6.2D-01, 5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.480731 9 C s 140 -5.741885 6 C s 72 4.055320 3 C s 206 3.595684 10 H s 167 -3.379736 8 H s 97 -3.276515 4 C s 282 2.290961 13 N s 43 -2.228270 2 C s 224 2.020994 11 C s 132 1.943679 6 C s Vector 250 Occ=0.000000D+00 E= 2.876245D+00 MO Center= -4.6D-01, 1.0D+00, 3.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 4.386183 7 H s 68 -3.967517 3 C s 140 3.673817 6 C s 371 -3.127657 17 H s 315 -3.001670 14 O s 40 -2.952797 2 C px 69 -2.676130 3 C px 132 -2.551741 6 C s 39 2.441924 2 C s 70 -2.254063 3 C py Vector 251 Occ=0.000000D+00 E= 2.883132D+00 MO Center= -2.1D-01, 8.0D-01, 5.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 4.711249 7 H s 371 3.786605 17 H s 140 3.510197 6 C s 132 -3.475297 6 C s 155 -2.709056 6 C dzz 181 2.620165 9 C s 167 2.362076 8 H s 68 2.126901 3 C s 10 -2.074203 1 O s 150 -2.028863 6 C dxx Vector 252 Occ=0.000000D+00 E= 2.898823D+00 MO Center= -2.2D-01, 5.0D-01, 6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 3.393747 8 H s 189 2.321305 9 C s 39 2.304588 2 C s 224 -2.309008 11 C s 225 2.056951 11 C px 139 -1.774142 6 C pz 188 1.644057 9 C pz 118 1.601616 5 H s 371 1.567715 17 H s 132 -1.479764 6 C s Vector 253 Occ=0.000000D+00 E= 2.941138D+00 MO Center= -1.8D-01, 6.2D-01, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.574599 6 C s 136 1.800378 6 C s 189 -1.699756 9 C s 68 1.433821 3 C s 185 -1.405439 9 C s 315 -1.366870 14 O s 253 -1.351290 12 O s 231 1.294123 11 C pz 190 1.224580 9 C px 188 -1.185781 9 C pz Vector 254 Occ=0.000000D+00 E= 2.967306D+00 MO Center= -5.0D-01, -3.2D-01, 4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.803895 4 C s 118 3.965232 5 H s 98 3.613797 4 C px 93 -2.643060 4 C s 340 -2.417534 15 O s 39 2.340136 2 C s 226 2.350901 11 C py 283 -2.339797 13 N px 188 -2.275866 9 C pz 68 -2.258561 3 C s Vector 255 Occ=0.000000D+00 E= 2.993959D+00 MO Center= -4.5D-02, 3.1D-01, 2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.020703 3 C s 97 -2.670692 4 C s 98 -2.594509 4 C px 118 -1.894384 5 H s 185 -1.839824 9 C s 311 -1.803030 14 O s 206 1.700953 10 H s 283 1.668838 13 N px 54 -1.620443 2 C dxy 99 -1.624785 4 C py Vector 256 Occ=0.000000D+00 E= 3.061964D+00 MO Center= 1.2D-01, 3.4D-01, 4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.999737 3 C s 185 1.604139 9 C s 188 1.379210 9 C pz 98 -1.319370 4 C px 139 -1.306202 6 C pz 167 1.294894 8 H s 283 1.285710 13 N px 315 -1.103575 14 O s 311 -1.055627 14 O s 113 1.018252 4 C dxz Vector 257 Occ=0.000000D+00 E= 3.079801D+00 MO Center= -2.0D-01, 3.7D-01, 3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.808073 3 C s 39 -3.915166 2 C s 97 -3.898372 4 C s 286 3.805222 13 N s 185 -2.835024 9 C s 188 -2.629839 9 C pz 206 -2.474132 10 H s 118 -2.363082 5 H s 98 -2.347650 4 C px 64 -2.228272 3 C s Vector 258 Occ=0.000000D+00 E= 3.124848D+00 MO Center= -3.2D-02, 6.2D-01, -5.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.357694 9 C s 315 -6.026014 14 O s 286 5.158374 13 N s 185 -3.978260 9 C s 140 -3.491853 6 C s 43 -3.252450 2 C s 72 3.085159 3 C s 228 -3.027914 11 C s 68 2.903514 3 C s 311 2.826236 14 O s Vector 259 Occ=0.000000D+00 E= 3.140813D+00 MO Center= -9.4D-02, 4.0D-01, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.848104 2 C s 189 -3.443660 9 C s 140 2.996414 6 C s 185 -2.455328 9 C s 10 -1.982356 1 O s 72 -1.790051 3 C s 226 1.558830 11 C py 136 1.513390 6 C s 93 1.450278 4 C s 116 1.335520 4 C dzz Vector 260 Occ=0.000000D+00 E= 3.183679D+00 MO Center= -2.3D-01, 9.1D-01, -2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.610115 14 O s 286 7.252360 13 N s 97 -4.450034 4 C s 311 4.283522 14 O s 140 4.176738 6 C s 68 3.047534 3 C s 287 2.879614 13 N px 136 2.566852 6 C s 10 2.294992 1 O s 71 -2.282748 3 C pz Vector 261 Occ=0.000000D+00 E= 3.194309D+00 MO Center= 5.5D-01, 6.3D-01, 2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.452604 12 O s 344 4.164556 15 O s 286 -3.461371 13 N s 257 -3.304025 12 O s 340 -2.479631 15 O s 140 -2.048719 6 C s 225 -1.972373 11 C px 224 1.918067 11 C s 270 -1.918428 12 O dyy 272 -1.784522 12 O dzz Vector 262 Occ=0.000000D+00 E= 3.211641D+00 MO Center= -2.8D-01, 1.4D-01, 2.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.535412 15 O s 340 -3.818404 15 O s 287 3.796207 13 N px 286 -3.588949 13 N s 253 -3.512036 12 O s 10 -3.128957 1 O s 315 -3.115554 14 O s 185 2.748382 9 C s 140 2.649563 6 C s 224 2.468731 11 C s Vector 263 Occ=0.000000D+00 E= 3.233359D+00 MO Center= -9.7D-01, -7.7D-02, -4.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.538842 13 N s 344 -8.937294 15 O s 340 8.374621 15 O s 253 -3.225275 12 O s 97 -3.191024 4 C s 228 -2.836277 11 C s 287 -2.455705 13 N px 140 2.276144 6 C s 104 2.088592 4 C pz 224 2.016714 11 C s Vector 264 Occ=0.000000D+00 E= 3.247154D+00 MO Center= -3.7D-01, -3.8D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.862089 15 O s 10 5.388427 1 O s 315 -4.686712 14 O s 39 4.408138 2 C s 224 -4.216509 11 C s 340 -3.965004 15 O s 253 -3.611063 12 O s 287 3.205211 13 N px 41 2.214124 2 C py 136 -2.054426 6 C s Vector 265 Occ=0.000000D+00 E= 3.257824D+00 MO Center= -1.1D-01, -4.4D-01, 1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.029227 1 O s 311 -3.835437 14 O s 39 -3.743526 2 C s 97 -3.147287 4 C s 340 -3.106272 15 O s 315 2.689353 14 O s 344 2.465673 15 O s 286 -2.414202 13 N s 14 -2.239656 1 O s 68 2.146799 3 C s Vector 266 Occ=0.000000D+00 E= 3.266537D+00 MO Center= -5.2D-01, 4.8D-01, 1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.137614 15 O s 253 -4.488883 12 O s 340 -4.399110 15 O s 315 -3.305554 14 O s 68 -2.911006 3 C s 311 2.869744 14 O s 287 2.761138 13 N px 286 -2.150196 13 N s 189 -1.942033 9 C s 225 1.753445 11 C px Vector 267 Occ=0.000000D+00 E= 3.298109D+00 MO Center= 3.4D-01, 4.0D-01, 4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.366770 2 C s 253 -4.666700 12 O s 315 -3.815208 14 O s 136 3.489269 6 C s 10 3.253899 1 O s 225 2.336846 11 C px 189 -2.231361 9 C s 40 -2.214943 2 C px 14 -2.145017 1 O s 287 2.083007 13 N px Vector 268 Occ=0.000000D+00 E= 3.311815D+00 MO Center= -2.4D-01, 7.5D-02, 3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.617675 1 O s 344 -6.063849 15 O s 68 -4.688547 3 C s 340 4.647210 15 O s 140 -4.362606 6 C s 40 -3.895156 2 C px 315 3.636015 14 O s 287 -3.412188 13 N px 253 -3.322164 12 O s 39 3.187471 2 C s Vector 269 Occ=0.000000D+00 E= 3.318850D+00 MO Center= -1.2D-01, -2.9D-02, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.091794 9 C s 43 -5.838214 2 C s 228 -5.801683 11 C s 68 -5.107245 3 C s 311 5.088796 14 O s 72 4.300864 3 C s 185 3.052441 9 C s 315 -2.947838 14 O s 286 2.851420 13 N s 253 -2.694236 12 O s Vector 270 Occ=0.000000D+00 E= 3.346707D+00 MO Center= -3.0D-01, 6.9D-01, -4.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.913377 14 O s 136 3.843964 6 C s 39 -3.213889 2 C s 185 -2.915807 9 C s 68 -2.479068 3 C s 315 -2.334297 14 O s 132 -1.805399 6 C s 199 1.422164 9 C dxx 155 -1.357141 6 C dzz 192 -1.226822 9 C pz Vector 271 Occ=0.000000D+00 E= 3.361755D+00 MO Center= -2.3D-02, 1.5D-01, 5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.626810 9 C s 39 4.581444 2 C s 68 -4.133777 3 C s 136 -3.333890 6 C s 10 3.236257 1 O s 97 3.152218 4 C s 71 2.823923 3 C pz 282 -2.481569 13 N s 188 2.004130 9 C pz 40 -1.882727 2 C px Vector 272 Occ=0.000000D+00 E= 3.368509D+00 MO Center= 2.1D-01, -1.2D-01, 5.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.658590 3 C s 311 -3.330681 14 O s 97 -2.791327 4 C s 188 -2.418393 9 C pz 315 2.299126 14 O s 10 -2.234910 1 O s 71 -2.105301 3 C pz 136 1.943726 6 C s 344 -1.679864 15 O s 206 -1.658081 10 H s Vector 273 Occ=0.000000D+00 E= 3.387908D+00 MO Center= -5.2D-02, 8.3D-01, 4.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 7.138006 11 C s 140 5.334717 6 C s 39 4.898322 2 C s 185 -4.866976 9 C s 188 -3.007807 9 C pz 220 -2.280353 11 C s 181 2.264342 9 C s 189 -2.205940 9 C s 186 -1.954093 9 C px 206 -1.952995 10 H s Vector 274 Occ=0.000000D+00 E= 3.417470D+00 MO Center= -1.7D-01, 2.8D-03, 3.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 -5.409299 9 C s 68 5.331431 3 C s 39 -3.111500 2 C s 40 2.106051 2 C px 253 -1.979614 12 O s 315 -1.855859 14 O s 69 1.838048 3 C px 286 1.671363 13 N s 225 -1.615151 11 C px 113 1.578617 4 C dxz Vector 275 Occ=0.000000D+00 E= 3.425394D+00 MO Center= -5.4D-01, -2.6D-01, 3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.852273 4 C s 286 -4.716078 13 N s 340 -3.862880 15 O s 344 3.683046 15 O s 311 3.289583 14 O s 189 2.937655 9 C s 140 -2.573958 6 C s 39 -2.475103 2 C s 93 -2.294630 4 C s 157 -2.213163 7 H s Vector 276 Occ=0.000000D+00 E= 3.453758D+00 MO Center= -1.2D-01, 1.0D+00, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.787814 2 C s 189 3.777487 9 C s 185 -3.183497 9 C s 72 2.550086 3 C s 43 -2.477711 2 C s 136 2.409925 6 C s 228 -2.087318 11 C s 188 -1.792005 9 C pz 315 1.673981 14 O s 226 1.566635 11 C py Vector 277 Occ=0.000000D+00 E= 3.463809D+00 MO Center= -2.5D-02, 5.1D-01, 1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.848234 6 C s 68 -2.832539 3 C s 192 -2.328700 9 C pz 311 -2.302389 14 O s 188 -2.103405 9 C pz 185 2.092254 9 C s 139 1.956203 6 C pz 207 -1.692550 10 H s 239 -1.675943 11 C dxy 54 -1.497964 2 C dxy Vector 278 Occ=0.000000D+00 E= 3.473158D+00 MO Center= 6.2D-02, 6.6D-01, 4.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.083900 6 C s 253 -3.980177 12 O s 157 2.452071 7 H s 224 2.383971 11 C s 189 -2.206112 9 C s 68 -2.056489 3 C s 132 -1.915081 6 C s 155 -1.908212 6 C dzz 40 -1.791326 2 C px 206 -1.784014 10 H s Vector 279 Occ=0.000000D+00 E= 3.494988D+00 MO Center= -2.4D-01, -8.8D-02, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.820785 3 C s 185 -5.779811 9 C s 40 4.569906 2 C px 225 -3.828747 11 C px 189 -3.778110 9 C s 140 2.559383 6 C s 282 -2.255611 13 N s 227 -2.093672 11 C pz 41 1.969748 2 C py 72 -1.936744 3 C s Vector 280 Occ=0.000000D+00 E= 3.525688D+00 MO Center= 2.4D-01, 3.4D-01, 5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 4.753638 11 C s 136 -4.205164 6 C s 253 4.085628 12 O s 140 3.646529 6 C s 97 -2.825337 4 C s 225 -2.751749 11 C px 286 2.708160 13 N s 189 -2.395364 9 C s 315 -2.271292 14 O s 186 -2.130895 9 C px Vector 281 Occ=0.000000D+00 E= 3.550732D+00 MO Center= -2.3D-01, 3.8D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.232173 11 C s 185 -2.543286 9 C s 10 -2.467091 1 O s 41 -1.892988 2 C py 189 -1.817255 9 C s 136 1.697621 6 C s 69 -1.579055 3 C px 68 -1.526597 3 C s 135 -1.434418 6 C pz 286 -1.311267 13 N s Vector 282 Occ=0.000000D+00 E= 3.576008D+00 MO Center= 1.9D-02, 7.4D-01, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.950675 2 C s 68 -3.856292 3 C s 140 3.642910 6 C s 253 -3.369858 12 O s 282 -2.510945 13 N s 186 -2.224223 9 C px 228 -2.205705 11 C s 226 2.137057 11 C py 40 -2.120396 2 C px 167 2.113970 8 H s Vector 283 Occ=0.000000D+00 E= 3.607371D+00 MO Center= -3.5D-01, -7.7D-02, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 2.177025 8 H s 68 1.836297 3 C s 185 -1.673932 9 C s 140 1.470247 6 C s 132 -1.398961 6 C s 155 -1.358037 6 C dzz 239 1.293262 11 C dxy 206 1.221310 10 H s 97 -1.188382 4 C s 118 1.089963 5 H s Vector 284 Occ=0.000000D+00 E= 3.616058D+00 MO Center= -3.0D-01, 4.8D-02, 4.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.684654 3 C px 97 4.556971 4 C s 39 -4.256004 2 C s 40 2.910337 2 C px 41 2.752141 2 C py 140 2.697938 6 C s 68 2.651155 3 C s 70 2.632641 3 C py 136 -2.073084 6 C s 167 1.970670 8 H s Vector 285 Occ=0.000000D+00 E= 3.645467D+00 MO Center= -8.4D-03, 1.3D+00, 9.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.961566 6 C s 189 -3.519922 9 C s 132 -2.549276 6 C s 157 2.125231 7 H s 253 -1.686572 12 O s 150 -1.670667 6 C dxx 167 1.657131 8 H s 155 -1.571636 6 C dzz 68 -1.551029 3 C s 136 1.534282 6 C s Vector 286 Occ=0.000000D+00 E= 3.656790D+00 MO Center= 7.9D-03, 9.2D-01, 2.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.906943 2 C s 224 -4.900997 11 C s 226 3.084631 11 C py 167 -2.794479 8 H s 155 2.213812 6 C dzz 185 -2.044487 9 C s 54 1.974208 2 C dxy 157 -1.977468 7 H s 132 1.745942 6 C s 227 -1.734819 11 C pz Vector 287 Occ=0.000000D+00 E= 3.670219D+00 MO Center= -1.4D-01, -1.1D-01, 4.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.084540 11 C s 39 -4.112347 2 C s 41 -3.202069 2 C py 136 -2.823832 6 C s 189 2.631210 9 C s 43 -2.395247 2 C s 226 -2.390030 11 C py 228 -2.328353 11 C s 118 -2.206558 5 H s 72 2.161199 3 C s Vector 288 Occ=0.000000D+00 E= 3.700409D+00 MO Center= 2.0D-01, 1.0D+00, 3.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.867326 11 C s 189 -2.848230 9 C s 136 2.756710 6 C s 185 -2.396783 9 C s 97 2.113612 4 C s 43 1.922728 2 C s 228 1.826797 11 C s 72 -1.794106 3 C s 140 1.763107 6 C s 253 1.727833 12 O s Vector 289 Occ=0.000000D+00 E= 3.715694D+00 MO Center= 5.7D-01, 3.6D-01, 4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.286380 9 C s 224 -2.071684 11 C s 68 1.792851 3 C s 240 -1.705221 11 C dxz 371 -1.501150 17 H s 39 -1.420725 2 C s 227 1.372041 11 C pz 97 1.347104 4 C s 118 1.312610 5 H s 186 1.275438 9 C px Vector 290 Occ=0.000000D+00 E= 3.736184D+00 MO Center= 7.3D-01, 1.2D+00, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.733210 10 H s 39 4.484533 2 C s 204 3.635882 9 C dzz 224 -3.560991 11 C s 184 -2.427210 9 C pz 41 2.026235 2 C py 157 2.020287 7 H s 225 1.963850 11 C px 152 -1.791564 6 C dxz 214 -1.712588 10 H pz Vector 291 Occ=0.000000D+00 E= 3.763127D+00 MO Center= 1.9D-01, -1.9D-01, 6.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.134571 6 C s 68 3.238466 3 C s 224 2.845463 11 C s 189 -2.693323 9 C s 69 2.347539 3 C px 10 2.324742 1 O s 206 -2.267474 10 H s 113 2.212589 4 C dxz 39 -2.058526 2 C s 84 -2.056384 3 C dxz Vector 292 Occ=0.000000D+00 E= 3.784172D+00 MO Center= -4.3D-01, -3.3D-01, -2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 2.422604 4 C s 118 -2.384511 5 H s 206 2.099766 10 H s 253 -2.033406 12 O s 64 -1.982755 3 C s 111 1.931147 4 C dxx 226 1.829748 11 C py 87 -1.702282 3 C dzz 371 1.685120 17 H s 69 1.647058 3 C px Vector 293 Occ=0.000000D+00 E= 3.809431D+00 MO Center= 2.6D-01, 3.5D-01, 1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.898364 6 C s 87 2.812834 3 C dzz 111 -2.179058 4 C dxx 228 -2.071608 11 C s 118 1.998505 5 H s 190 1.978796 9 C px 371 -1.974680 17 H s 315 -1.937347 14 O s 112 -1.888566 4 C dxy 64 1.873270 3 C s Vector 294 Occ=0.000000D+00 E= 3.814157D+00 MO Center= 1.6D-01, 2.6D-01, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.007133 9 C s 39 3.545960 2 C s 224 -3.190038 11 C s 35 -2.266088 2 C s 113 -2.123180 4 C dxz 167 2.103433 8 H s 118 -1.862142 5 H s 155 -1.855636 6 C dzz 203 -1.857852 9 C dyz 82 1.838753 3 C dxx Vector 295 Occ=0.000000D+00 E= 3.829809D+00 MO Center= 2.6D-01, 2.1D-01, 5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.596079 2 C py 226 2.470685 11 C py 140 2.161519 6 C s 257 -2.115154 12 O s 57 -2.001673 2 C dyz 225 1.937979 11 C px 241 -1.911567 11 C dyy 35 1.868274 2 C s 42 -1.809781 2 C pz 14 1.772496 1 O s Vector 296 Occ=0.000000D+00 E= 3.846734D+00 MO Center= 4.3D-01, 9.2D-01, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.550404 9 C s 140 -4.060361 6 C s 39 2.697272 2 C s 72 2.614553 3 C s 239 2.580492 11 C dxy 157 -2.238129 7 H s 371 -2.179810 17 H s 152 2.144576 6 C dxz 97 -2.097553 4 C s 35 -1.984328 2 C s Vector 297 Occ=0.000000D+00 E= 3.858736D+00 MO Center= 5.9D-01, 2.4D-01, 4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.182654 9 C s 228 -3.782419 11 C s 43 -3.762723 2 C s 72 3.497234 3 C s 286 -3.003354 13 N s 185 -2.789040 9 C s 157 -2.632000 7 H s 39 2.412308 2 C s 220 2.253617 11 C s 371 2.130251 17 H s Vector 298 Occ=0.000000D+00 E= 3.904700D+00 MO Center= 7.4D-01, 1.1D-01, 7.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.385624 9 C s 185 3.291209 9 C s 224 -3.202217 11 C s 55 2.812138 2 C dxz 97 2.527407 4 C s 43 -2.304780 2 C s 72 2.238397 3 C s 228 -2.141483 11 C s 84 2.092480 3 C dxz 282 -2.048803 13 N s Vector 299 Occ=0.000000D+00 E= 3.922536D+00 MO Center= 3.9D-01, -5.7D-01, 7.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 371 3.247181 17 H s 189 3.175834 9 C s 118 -2.747531 5 H s 72 2.129069 3 C s 140 -2.125309 6 C s 64 -2.030067 3 C s 181 1.909262 9 C s 87 -1.894233 3 C dzz 43 -1.784136 2 C s 86 1.720896 3 C dyz Vector 300 Occ=0.000000D+00 E= 3.944211D+00 MO Center= -1.8D-01, -1.6D-01, 6.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.491362 2 C dxy 64 -3.077185 3 C s 82 -3.004241 3 C dxx 83 -2.969881 3 C dxy 239 2.828799 11 C dxy 53 2.653781 2 C dxx 35 2.611450 2 C s 181 2.483430 9 C s 43 -2.452254 2 C s 189 2.427375 9 C s Vector 301 Occ=0.000000D+00 E= 3.952597D+00 MO Center= -3.0D-01, -1.3D-01, 6.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.182982 11 C s 43 3.965336 2 C s 189 -3.679153 9 C s 72 -3.394462 3 C s 185 3.379056 9 C s 68 -2.715344 3 C s 40 -2.282099 2 C px 82 -2.246640 3 C dxx 286 2.110909 13 N s 118 2.006220 5 H s Vector 302 Occ=0.000000D+00 E= 3.975342D+00 MO Center= -5.5D-01, -1.9D-01, 7.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.388508 9 C s 140 -3.254897 6 C s 224 -3.194432 11 C s 43 -2.669773 2 C s 72 2.645041 3 C s 228 -2.182607 11 C s 39 1.806900 2 C s 68 -1.781851 3 C s 54 -1.500819 2 C dxy 44 1.377189 2 C px Vector 303 Occ=0.000000D+00 E= 3.982618D+00 MO Center= -1.2D+00, 2.1D+00, -9.9D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.834206 6 C s 68 2.587601 3 C s 286 -1.327207 13 N s 39 -1.136390 2 C s 344 0.991399 15 O s 185 0.982445 9 C s 189 -0.898163 9 C s 161 -0.851564 7 H py 118 -0.817555 5 H s 98 -0.753026 4 C px Vector 304 Occ=0.000000D+00 E= 3.994147D+00 MO Center= -9.9D-01, 4.5D-01, 7.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.383154 9 C s 224 -2.841764 11 C s 140 -2.746101 6 C s 72 1.780724 3 C s 43 -1.722601 2 C s 228 -1.317237 11 C s 97 -1.306019 4 C s 239 -1.273348 11 C dxy 41 1.099518 2 C py 10 1.076195 1 O s Vector 305 Occ=0.000000D+00 E= 4.005946D+00 MO Center= -6.7D-01, 9.0D-01, 7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.269358 9 C s 286 -2.479465 13 N s 72 2.188782 3 C s 43 -2.044390 2 C s 140 -1.900772 6 C s 10 -1.735962 1 O s 228 -1.573727 11 C s 224 -1.226176 11 C s 54 -1.163416 2 C dxy 185 1.117686 9 C s Vector 306 Occ=0.000000D+00 E= 4.038013D+00 MO Center= -3.1D-01, 8.4D-01, 4.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.648478 9 C s 43 -2.648524 2 C s 228 -2.638909 11 C s 72 2.261402 3 C s 185 1.963333 9 C s 140 -1.460681 6 C s 152 -1.419436 6 C dxz 68 -1.371819 3 C s 201 -1.307141 9 C dxz 64 1.294071 3 C s Vector 307 Occ=0.000000D+00 E= 4.051058D+00 MO Center= 5.1D-01, -2.3D-01, 9.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.571663 2 C s 68 -2.802994 3 C s 97 2.349668 4 C s 185 -2.303542 9 C s 64 1.920298 3 C s 371 -1.555718 17 H s 87 1.512035 3 C dzz 35 -1.408940 2 C s 54 -1.299712 2 C dxy 93 -1.290665 4 C s Vector 308 Occ=0.000000D+00 E= 4.061648D+00 MO Center= 3.7D-02, 1.2D+00, -3.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.155453 6 C s 189 -2.511112 9 C s 224 2.518698 11 C s 225 -1.997255 11 C px 39 -1.667768 2 C s 242 -1.610991 11 C dyz 35 -1.376057 2 C s 200 1.357361 9 C dxy 41 -1.327241 2 C py 181 -1.318233 9 C s Vector 309 Occ=0.000000D+00 E= 4.090857D+00 MO Center= -3.1D-01, -9.8D-01, 8.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -2.870314 11 C s 39 2.683105 2 C s 228 2.389929 11 C s 282 2.286125 13 N s 43 2.150649 2 C s 68 -2.146861 3 C s 189 -2.046621 9 C s 72 -1.750015 3 C s 100 1.625550 4 C pz 41 1.356232 2 C py Vector 310 Occ=0.000000D+00 E= 4.141347D+00 MO Center= 1.1D+00, 1.7D+00, -2.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.064756 9 C s 189 -4.519984 9 C s 68 -3.633996 3 C s 43 3.263855 2 C s 72 -2.993054 3 C s 228 2.958852 11 C s 224 -2.612832 11 C s 181 -2.153682 9 C s 220 2.147588 11 C s 97 2.029096 4 C s Vector 311 Occ=0.000000D+00 E= 4.196748D+00 MO Center= -5.4D-01, 1.9D+00, 3.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 7.667099 6 C s 185 -7.098273 9 C s 224 2.685473 11 C s 137 2.579878 6 C px 132 -2.431294 6 C s 181 2.420739 9 C s 186 1.918693 9 C px 204 1.636874 9 C dzz 138 -1.595275 6 C py 150 -1.517100 6 C dxx Vector 312 Occ=0.000000D+00 E= 4.226604D+00 MO Center= 6.6D-01, 1.6D-01, 9.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -6.321749 3 C s 39 6.133002 2 C s 97 2.179654 4 C s 40 -1.719025 2 C px 362 1.534618 16 H s 140 -1.524662 6 C s 206 1.516450 10 H s 132 1.427660 6 C s 64 1.391272 3 C s 69 -1.346501 3 C px Vector 313 Occ=0.000000D+00 E= 4.257612D+00 MO Center= 1.6D+00, 1.2D+00, 2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.538138 4 C s 225 -2.801110 11 C px 68 -2.734827 3 C s 253 2.638683 12 O s 239 -2.599336 11 C dxy 39 2.417418 2 C s 226 2.272530 11 C py 54 -2.134569 2 C dxy 82 2.100163 3 C dxx 185 -2.090154 9 C s Vector 314 Occ=0.000000D+00 E= 4.276059D+00 MO Center= 5.8D-01, 1.4D+00, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.862078 11 C s 185 -5.552061 9 C s 39 -5.088363 2 C s 68 4.666062 3 C s 186 -4.607875 9 C px 136 -3.884155 6 C s 187 3.344288 9 C py 97 -3.247048 4 C s 225 -3.152838 11 C px 140 3.097850 6 C s Vector 315 Occ=0.000000D+00 E= 4.299474D+00 MO Center= 1.1D+00, 4.5D-01, 5.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.764735 9 C s 43 -2.583388 2 C s 228 -2.451447 11 C s 55 -2.417877 2 C dxz 54 2.385207 2 C dxy 185 2.232652 9 C s 72 2.145144 3 C s 136 -2.051176 6 C s 68 1.740632 3 C s 206 -1.649995 10 H s Vector 316 Occ=0.000000D+00 E= 4.319957D+00 MO Center= 4.6D-01, 4.8D-03, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 3.449950 11 C dxy 54 3.381151 2 C dxy 39 3.144850 2 C s 68 -3.125037 3 C s 97 2.915022 4 C s 181 2.315037 9 C s 240 -2.136002 11 C dxz 242 2.122831 11 C dyz 224 -1.651477 11 C s 204 1.527850 9 C dzz Vector 317 Occ=0.000000D+00 E= 4.355587D+00 MO Center= -9.5D-01, -1.3D+00, 1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.693845 4 C s 69 6.536731 3 C px 39 -5.321801 2 C s 40 4.765667 2 C px 100 3.963551 4 C pz 98 3.611351 4 C px 70 3.399872 3 C py 185 -3.139612 9 C s 225 -2.943071 11 C px 71 2.767633 3 C pz Vector 318 Occ=0.000000D+00 E= 4.398719D+00 MO Center= -7.8D-01, -7.5D-01, -7.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 4.172145 9 C s 189 3.292349 9 C s 136 -3.164840 6 C s 344 2.234000 15 O s 39 -2.093631 2 C s 72 2.080564 3 C s 43 -2.031063 2 C s 286 -1.866308 13 N s 287 1.837800 13 N px 279 1.702702 13 N px Vector 319 Occ=0.000000D+00 E= 4.474513D+00 MO Center= -7.4D-01, -8.3D-01, 2.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.234122 4 C s 39 -3.424478 2 C s 224 3.075461 11 C s 68 -2.892796 3 C s 116 -1.885124 4 C dzz 93 -1.804626 4 C s 282 -1.671755 13 N s 311 1.642981 14 O s 228 -1.618050 11 C s 220 -1.540612 11 C s Vector 320 Occ=0.000000D+00 E= 4.562958D+00 MO Center= -4.6D-01, 1.1D+00, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.231348 11 C s 157 2.968188 7 H s 167 2.822353 8 H s 220 -2.686306 11 C s 155 -2.524257 6 C dzz 185 2.206717 9 C s 136 -2.190025 6 C s 132 -2.144156 6 C s 97 -2.119625 4 C s 206 -2.051750 10 H s Vector 321 Occ=0.000000D+00 E= 4.659920D+00 MO Center= -3.3D-01, 5.6D-01, 2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.665910 3 C s 39 2.497537 2 C s 155 -1.702350 6 C dzz 167 1.676935 8 H s 157 1.665439 7 H s 181 1.638166 9 C s 140 -1.624172 6 C s 132 -1.460801 6 C s 40 1.439383 2 C px 253 1.374960 12 O s Vector 322 Occ=0.000000D+00 E= 4.794587D+00 MO Center= -1.1D+00, -8.1D-01, -5.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.616466 13 N s 118 2.641139 5 H s 286 -2.144799 13 N s 189 2.112833 9 C s 116 -1.990999 4 C dzz 93 -1.915244 4 C s 64 1.879991 3 C s 111 -1.825510 4 C dxx 315 1.793214 14 O s 43 -1.703282 2 C s Vector 323 Occ=0.000000D+00 E= 4.815092D+00 MO Center= -2.9D-01, 3.7D-01, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.698542 3 C pz 224 1.566264 11 C s 207 -1.553385 10 H s 140 1.481684 6 C s 372 -1.427642 17 H s 189 1.334998 9 C s 220 -1.292236 11 C s 192 -1.183434 9 C pz 315 -1.084955 14 O s 65 1.072932 3 C px Vector 324 Occ=0.000000D+00 E= 4.846852D+00 MO Center= -1.3D+00, -1.1D+00, -1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.919792 9 C s 189 1.475867 9 C s 118 -1.405780 5 H s 112 1.376167 4 C dxy 297 -1.318579 13 N dxy 291 1.285839 13 N dxy 228 -1.183763 11 C s 136 -1.076527 6 C s 43 -1.055111 2 C s 72 0.926242 3 C s Vector 325 Occ=0.000000D+00 E= 4.866229D+00 MO Center= -1.3D+00, -1.1D+00, -1.1D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.653776 9 C s 224 -2.351416 11 C s 294 1.656856 13 N dyz 68 -1.496636 3 C s 136 -1.418670 6 C s 300 -1.406676 13 N dyz 225 1.163293 11 C px 189 1.125322 9 C s 39 1.038154 2 C s 181 -0.931915 9 C s Vector 326 Occ=0.000000D+00 E= 4.972210D+00 MO Center= 1.9D-01, 4.8D-01, 4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 2.002225 9 C s 189 1.958607 9 C s 53 1.774417 2 C dxx 64 -1.766746 3 C s 140 -1.760322 6 C s 37 -1.594430 2 C py 82 -1.514138 3 C dxx 222 -1.510350 11 C py 65 -1.495684 3 C px 240 -1.474506 11 C dxz Vector 327 Occ=0.000000D+00 E= 5.025025D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 1.383166 15 O py 185 -1.159700 9 C s 334 -1.119409 15 O py 342 -0.944983 15 O py 288 -0.823113 13 N py 344 -0.804051 15 O s 224 0.691504 11 C s 315 0.649286 14 O s 337 -0.635918 15 O px 286 0.608814 13 N s Vector 328 Occ=0.000000D+00 E= 5.029087D+00 MO Center= -1.5D+00, -1.2D+00, -1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 3.672481 13 N s 189 -2.824988 9 C s 344 -2.794546 15 O s 72 -2.440749 3 C s 43 1.980909 2 C s 298 -1.563549 13 N dxz 228 1.462456 11 C s 104 1.284999 4 C pz 287 -1.136757 13 N px 339 1.065985 15 O pz Vector 329 Occ=0.000000D+00 E= 5.048669D+00 MO Center= 1.5D+00, 1.5D+00, 2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.938745 9 C s 228 -2.623268 11 C s 43 -2.510410 2 C s 72 2.209432 3 C s 231 1.686460 11 C pz 39 1.544027 2 C s 252 -1.247289 12 O pz 344 1.077983 15 O s 248 0.985919 12 O pz 256 0.988187 12 O pz Vector 330 Occ=0.000000D+00 E= 5.078275D+00 MO Center= -7.5D-01, -8.1D-01, -1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.955619 9 C s 140 -3.189880 6 C s 286 2.777174 13 N s 72 1.996971 3 C s 43 -1.903375 2 C s 228 -1.612450 11 C s 344 -1.616650 15 O s 185 -1.561929 9 C s 104 1.326497 4 C pz 74 1.225707 3 C py Vector 331 Occ=0.000000D+00 E= 5.088781D+00 MO Center= -1.7D-01, 1.7D+00, 4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.919552 9 C s 43 -3.270809 2 C s 72 3.198378 3 C s 228 -3.127317 11 C s 192 2.289097 9 C pz 143 -2.109291 6 C pz 206 1.764940 10 H s 191 -1.534733 9 C py 204 -1.487088 9 C dzz 140 -1.471714 6 C s Vector 332 Occ=0.000000D+00 E= 5.104880D+00 MO Center= -1.2D+00, -1.2D+00, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.395018 13 N s 97 -2.436598 4 C s 94 1.450967 4 C px 102 -1.374765 4 C px 68 1.348999 3 C s 100 1.284620 4 C pz 119 -1.262186 5 H s 286 1.179922 13 N s 185 1.118075 9 C s 75 -1.103867 3 C pz Vector 333 Occ=0.000000D+00 E= 5.170345D+00 MO Center= -4.6D-01, 1.6D+00, -4.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.644590 9 C s 72 2.982575 3 C s 43 -2.775132 2 C s 140 -2.746829 6 C s 228 -2.409945 11 C s 133 -2.172487 6 C px 182 -1.871883 9 C px 181 1.629151 9 C s 185 -1.563536 9 C s 184 1.413102 9 C pz Vector 334 Occ=0.000000D+00 E= 5.181656D+00 MO Center= -3.9D-01, -3.5D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 2.832653 14 O s 189 2.153143 9 C s 185 -2.038128 9 C s 286 -1.754399 13 N s 287 -1.677951 13 N px 140 -1.496553 6 C s 44 1.238365 2 C px 282 -1.216387 13 N s 72 1.201162 3 C s 289 1.054230 13 N pz Vector 335 Occ=0.000000D+00 E= 5.236101D+00 MO Center= 1.4D+00, -3.9D-01, 1.4D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.144619 9 C s 228 -3.947585 11 C s 43 -3.651190 2 C s 40 -3.361360 2 C px 68 -3.155579 3 C s 69 -2.986056 3 C px 41 -2.786886 2 C py 72 2.793917 3 C s 226 -2.106861 11 C py 239 1.962256 11 C dxy Vector 336 Occ=0.000000D+00 E= 5.253341D+00 MO Center= -1.1D+00, -1.1D+00, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.991810 13 N s 93 -3.071511 4 C s 189 2.903793 9 C s 286 -2.618272 13 N s 72 2.476492 3 C s 64 2.337733 3 C s 111 -2.341170 4 C dxx 43 -2.080233 2 C s 185 -1.845969 9 C s 40 1.823504 2 C px Vector 337 Occ=0.000000D+00 E= 5.476078D+00 MO Center= -1.2D+00, -1.0D+00, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 2.168662 13 N pz 118 -2.135265 5 H s 301 2.037129 13 N dzz 112 1.997260 4 C dxy 297 -1.922606 13 N dxy 100 1.807089 4 C pz 39 -1.668234 2 C s 96 1.522225 4 C pz 296 -1.448861 13 N dxx 111 1.397726 4 C dxx Vector 338 Occ=0.000000D+00 E= 5.533545D+00 MO Center= -1.5D+00, -1.2D+00, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 3.982919 13 N dxz 113 3.771794 4 C dxz 286 2.041452 13 N s 300 1.963380 13 N dyz 189 -1.813909 9 C s 115 1.608650 4 C dyz 292 -1.508229 13 N dxz 118 1.489339 5 H s 72 -1.460846 3 C s 116 1.387428 4 C dzz Vector 339 Occ=0.000000D+00 E= 5.563920D+00 MO Center= 1.9D+00, 2.7D-01, 1.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.773221 11 C s 39 1.744158 2 C s 140 1.174692 6 C s 10 -1.153567 1 O s 250 -1.123375 12 O px 286 -0.970890 13 N s 9 -0.935114 1 O pz 228 -0.880686 11 C s 226 0.859894 11 C py 7 -0.819983 1 O px Vector 340 Occ=0.000000D+00 E= 5.746602D+00 MO Center= 2.0D+00, 4.3D-01, 9.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.581877 11 C s 54 2.393475 2 C dxy 225 -2.267219 11 C px 39 -2.182453 2 C s 239 2.101324 11 C dxy 55 -1.949283 2 C dxz 41 -1.802336 2 C py 42 1.663703 2 C pz 226 -1.535063 11 C py 40 1.263424 2 C px Vector 341 Occ=0.000000D+00 E= 5.999257D+00 MO Center= 1.9D+00, -2.6D-01, 1.4D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.346743 9 C s 43 -2.327897 2 C s 72 2.257157 3 C s 228 -2.007094 11 C s 8 -1.656170 1 O py 361 -1.401982 16 H s 68 -1.375520 3 C s 140 -1.251243 6 C s 45 1.162212 2 C py 230 -1.050272 11 C py Vector 342 Occ=0.000000D+00 E= 6.166847D+00 MO Center= 2.1D+00, 9.7D-01, 5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.595860 2 C px 185 -2.035393 9 C s 41 1.907810 2 C py 68 1.846150 3 C s 140 1.720382 6 C s 225 -1.535340 11 C px 251 1.525650 12 O py 226 1.444118 11 C py 227 -1.382910 11 C pz 221 1.252741 11 C px Vector 343 Occ=0.000000D+00 E= 6.289543D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 -2.178049 13 N s 118 2.130901 5 H s 296 2.031731 13 N dxx 111 -1.749844 4 C dxx 278 1.707005 13 N s 112 -1.659369 4 C dxy 281 -1.445096 13 N pz 297 1.410030 13 N dxy 64 1.368349 3 C s 337 -1.298126 15 O px Vector 344 Occ=0.000000D+00 E= 6.408476D+00 MO Center= -1.3D+00, -1.1D+00, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 2.308665 13 N px 298 -2.043626 13 N dxz 315 -1.489687 14 O s 308 1.339484 14 O px 344 1.306119 15 O s 283 1.266961 13 N px 337 1.259714 15 O px 280 1.020325 13 N py 113 -1.001785 4 C dxz 327 1.000085 14 O dxz Vector 345 Occ=0.000000D+00 E= 6.741353D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 1.410574 15 O dyz 189 0.924848 9 C s 140 -0.792575 6 C s 350 -0.778886 15 O dxz 358 -0.696570 15 O dyz 351 -0.526395 15 O dyy 72 0.518892 3 C s 349 -0.460514 15 O dxy 39 0.439032 2 C s 356 0.391298 15 O dxz Vector 346 Occ=0.000000D+00 E= 6.839435D+00 MO Center= -1.1D+00, -9.7D-01, -1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -1.824290 13 N s 185 1.728553 9 C s 323 0.989274 14 O dyz 224 0.933047 11 C s 100 -0.906028 4 C pz 69 -0.847946 3 C px 344 0.830449 15 O s 320 0.799748 14 O dxy 349 0.780505 15 O dxy 41 -0.772619 2 C py Vector 347 Occ=0.000000D+00 E= 6.847189D+00 MO Center= -1.7D+00, -1.2D+00, -1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.696235 9 C s 68 -1.354683 3 C s 283 -1.299348 13 N px 100 1.272745 4 C pz 98 1.165072 4 C px 286 1.169344 13 N s 69 1.144282 3 C px 282 1.107957 13 N s 189 1.061331 9 C s 140 -1.042653 6 C s Vector 348 Occ=0.000000D+00 E= 6.863430D+00 MO Center= -4.4D-01, -6.1D-01, -1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.308131 9 C s 97 -2.239913 4 C s 189 2.211027 9 C s 286 1.850287 13 N s 224 -1.370962 11 C s 140 -1.333024 6 C s 315 -1.154953 14 O s 136 -1.084780 6 C s 43 -1.054700 2 C s 321 -1.057328 14 O dxz Vector 349 Occ=0.000000D+00 E= 6.908652D+00 MO Center= 2.2D+00, 1.3D+00, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 -0.977643 12 O dyz 40 0.942811 2 C px 140 -0.944293 6 C s 225 -0.913318 11 C px 185 -0.876968 9 C s 227 -0.877023 11 C pz 263 0.827338 12 O dxz 242 -0.760069 11 C dyz 253 0.740401 12 O s 69 0.723452 3 C px Vector 350 Occ=0.000000D+00 E= 6.930274D+00 MO Center= 2.0D+00, 2.4D-01, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.133624 1 O dxy 263 0.949248 12 O dxz 189 -0.812604 9 C s 97 0.786678 4 C s 228 0.749721 11 C s 43 0.744239 2 C s 72 -0.726137 3 C s 25 -0.718919 1 O dxy 265 0.695971 12 O dyz 269 -0.636645 12 O dxz Vector 351 Occ=0.000000D+00 E= 6.939533D+00 MO Center= -1.1D+00, -1.0D+00, -1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.222257 9 C s 228 -1.522813 11 C s 43 -1.499111 2 C s 72 1.360192 3 C s 185 1.266116 9 C s 323 0.971939 14 O dyz 136 -0.967032 6 C s 352 -0.778517 15 O dyz 349 -0.764891 15 O dxy 224 -0.740679 11 C s Vector 352 Occ=0.000000D+00 E= 6.947628D+00 MO Center= 1.9D+00, 2.4D-01, 9.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.795779 11 C s 40 -1.301344 2 C px 68 -1.290468 3 C s 185 1.061210 9 C s 263 -0.940193 12 O dxz 22 -0.877864 1 O dyz 41 -0.823041 2 C py 39 -0.756260 2 C s 54 0.704067 2 C dxy 226 -0.705928 11 C py Vector 353 Occ=0.000000D+00 E= 6.976101D+00 MO Center= -1.1D+00, -9.7D-01, -1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.771367 9 C s 140 -1.331683 6 C s 224 -1.088387 11 C s 320 0.967860 14 O dxy 68 -0.947450 3 C s 189 0.875486 9 C s 349 -0.876149 15 O dxy 225 0.706691 11 C px 186 0.696303 9 C px 187 -0.655062 9 C py Vector 354 Occ=0.000000D+00 E= 7.045728D+00 MO Center= -4.8D-01, -9.1D-01, -7.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.979788 3 C s 224 -0.866731 11 C s 40 0.758859 2 C px 283 -0.734337 13 N px 41 0.616833 2 C py 349 -0.618309 15 O dxy 350 0.573983 15 O dxz 228 0.545661 11 C s 320 0.508040 14 O dxy 319 0.500338 14 O dxx Vector 355 Occ=0.000000D+00 E= 7.047018D+00 MO Center= 9.8D-01, -5.8D-01, 6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.133844 11 C s 41 -1.486098 2 C py 39 -1.070916 2 C s 42 0.879807 2 C pz 226 -0.856722 11 C py 18 0.737757 1 O dxx 97 -0.739903 4 C s 23 -0.684564 1 O dzz 68 -0.638632 3 C s 185 0.636038 9 C s Vector 356 Occ=0.000000D+00 E= 7.113623D+00 MO Center= 1.9D+00, -2.0D-01, 1.3D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.177070 1 O s 185 1.948578 9 C s 97 -1.662334 4 C s 253 1.377981 12 O s 226 -1.200859 11 C py 22 -1.172099 1 O dyz 20 -1.121744 1 O dxz 361 -1.043824 16 H s 54 1.023279 2 C dxy 26 0.913535 1 O dxz Vector 357 Occ=0.000000D+00 E= 7.169536D+00 MO Center= -1.2D+00, -1.0D+00, -1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.338109 3 C s 97 -1.774315 4 C s 285 1.756690 13 N pz 286 1.765099 13 N s 282 1.698783 13 N s 228 -1.240900 11 C s 185 -1.057523 9 C s 350 1.053732 15 O dxz 189 1.032876 9 C s 356 -1.012165 15 O dxz Vector 358 Occ=0.000000D+00 E= 7.250596D+00 MO Center= 2.3D+00, 8.9D-01, 6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.491791 12 O s 39 -2.526431 2 C s 228 2.265998 11 C s 239 -2.037668 11 C dxy 43 1.807018 2 C s 381 -1.715435 18 H s 140 -1.611598 6 C s 54 -1.593055 2 C dxy 254 -1.590033 12 O px 189 -1.335783 9 C s Vector 359 Occ=0.000000D+00 E= 7.299292D+00 MO Center= 2.1D+00, 3.3D-01, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.374610 1 O s 253 2.780942 12 O s 185 -1.307813 9 C s 55 -1.180460 2 C dxz 262 -1.176189 12 O dxy 268 1.164873 12 O dxy 220 -1.148837 11 C s 225 -1.095125 11 C px 35 -0.976324 2 C s 254 -0.969729 12 O px Vector 360 Occ=0.000000D+00 E= 7.381746D+00 MO Center= 1.7D-01, -4.2D-01, -7.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.208949 14 O s 253 -2.587537 12 O s 10 2.421891 1 O s 286 2.096795 13 N s 285 1.722600 13 N pz 340 1.694601 15 O s 312 -1.409437 14 O px 68 -1.365129 3 C s 278 -1.106813 13 N s 100 1.039478 4 C pz Vector 361 Occ=0.000000D+00 E= 7.405187D+00 MO Center= -1.1D+00, -9.4D-01, -1.0D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.630803 15 O s 286 2.862746 13 N s 185 -2.618007 9 C s 253 2.544588 12 O s 283 2.496554 13 N px 68 2.109947 3 C s 97 -2.104729 4 C s 10 -2.086435 1 O s 39 -2.000712 2 C s 224 1.848765 11 C s Vector 362 Occ=0.000000D+00 E= 7.420618D+00 MO Center= 4.3D-01, -4.1D-01, -5.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.086376 14 O s 10 -3.436447 1 O s 253 2.919548 12 O s 283 -2.882298 13 N px 39 -2.685329 2 C s 340 -2.126956 15 O s 40 1.728197 2 C px 140 -1.676735 6 C s 312 -1.453886 14 O px 98 1.402691 4 C px Vector 363 Occ=0.000000D+00 E= 7.472630D+00 MO Center= 2.2D+00, 5.0D-01, 9.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 2.736075 11 C s 43 2.480129 2 C s 189 -2.224809 9 C s 72 -1.763360 3 C s 381 -1.598455 18 H s 230 1.386643 11 C py 255 1.276857 12 O py 361 -1.261405 16 H s 257 -1.119542 12 O s 140 -1.100374 6 C s Vector 364 Occ=0.000000D+00 E= 7.502337D+00 MO Center= 2.1D+00, 2.9D-01, 1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.050994 11 C px 40 -2.842495 2 C px 10 2.725547 1 O s 68 -2.499002 3 C s 253 -2.300417 12 O s 185 2.156643 9 C s 254 1.649773 12 O px 35 -1.620430 2 C s 255 1.498776 12 O py 220 1.459992 11 C s Vector 365 Occ=0.000000D+00 E= 8.646238D+00 MO Center= 2.4D-01, -2.9D-01, 7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.953125 9 C s 140 -4.702234 6 C s 35 -3.695201 2 C s 64 -3.704433 3 C s 68 -3.605623 3 C s 224 -3.438929 11 C s 72 3.281346 3 C s 43 -3.169326 2 C s 220 -2.970492 11 C s 39 -2.852502 2 C s Vector 366 Occ=0.000000D+00 E= 8.661512D+00 MO Center= -3.9D-01, 9.0D-01, 1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.654746 9 C s 132 -4.114043 6 C s 185 -3.450122 9 C s 181 -3.092688 9 C s 97 3.012507 4 C s 136 -2.993557 6 C s 72 2.872773 3 C s 93 2.744507 4 C s 140 -2.734003 6 C s 43 -2.667574 2 C s Vector 367 Occ=0.000000D+00 E= 8.689208D+00 MO Center= -4.7D-02, 6.8D-01, 3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.116086 9 C s 185 -4.145895 9 C s 132 -3.485417 6 C s 224 3.478153 11 C s 140 -3.451343 6 C s 43 -3.031064 2 C s 72 2.879649 3 C s 220 2.811436 11 C s 68 -2.753363 3 C s 97 -2.726260 4 C s Vector 368 Occ=0.000000D+00 E= 8.889743D+00 MO Center= 1.3D-01, 1.1D-01, 4.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.976576 4 C s 224 -4.973308 11 C s 39 4.923700 2 C s 136 3.095334 6 C s 220 -3.004579 11 C s 68 2.750899 3 C s 35 2.722378 2 C s 93 -2.685609 4 C s 64 2.231788 3 C s 185 -2.195909 9 C s Vector 369 Occ=0.000000D+00 E= 8.942230D+00 MO Center= -5.3D-01, 8.9D-01, 1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 -6.003803 9 C s 136 5.561045 6 C s 97 4.914465 4 C s 68 -4.123990 3 C s 181 -3.586893 9 C s 132 3.264207 6 C s 93 2.456064 4 C s 64 -2.254081 3 C s 193 1.886891 9 C dxx 196 1.877749 9 C dyy Vector 370 Occ=0.000000D+00 E= 9.011875D+00 MO Center= 2.2D-01, 1.7D-01, 5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.387544 2 C s 224 -6.182097 11 C s 68 -5.917788 3 C s 97 4.574337 4 C s 185 4.054764 9 C s 35 2.797105 2 C s 136 -2.653916 6 C s 64 -2.428662 3 C s 220 -2.363310 11 C s 181 2.104309 9 C s Vector 371 Occ=0.000000D+00 E= 1.272151D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.183243 13 N s 278 6.784410 13 N s 293 -3.243895 13 N dyy 290 -3.222357 13 N dxx 295 -3.237365 13 N dzz 296 -2.686225 13 N dxx 299 -2.686137 13 N dyy 301 -2.683029 13 N dzz 274 -1.857114 13 N s 185 -0.698365 9 C s Vector 372 Occ=0.000000D+00 E= 1.775260D+01 MO Center= 2.2D+00, 8.2D-01, 7.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 6.517752 12 O s 253 5.332631 12 O s 6 4.091904 1 O s 10 2.943160 1 O s 261 -2.810844 12 O dxx 266 -2.799736 12 O dzz 264 -2.784571 12 O dyy 257 -2.644403 12 O s 140 -2.339632 6 C s 270 -2.313122 12 O dyy Vector 373 Occ=0.000000D+00 E= 1.780190D+01 MO Center= -9.4D-01, -9.1D-01, -1.3D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.266217 13 N s 336 5.240507 15 O s 340 5.027531 15 O s 344 -4.544114 15 O s 307 4.521503 14 O s 311 4.125720 14 O s 315 -2.957628 14 O s 253 -2.318660 12 O s 348 -2.302802 15 O dxx 351 -2.298288 15 O dyy Vector 374 Occ=0.000000D+00 E= 1.781425D+01 MO Center= 1.5D+00, -3.2D-01, 9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.039448 1 O s 10 5.603596 1 O s 253 -3.596769 12 O s 249 -3.388872 12 O s 18 -2.650406 1 O dxx 23 -2.655631 1 O dzz 21 -2.636345 1 O dyy 14 -2.546754 1 O s 336 -2.434945 15 O s 340 -2.345569 15 O s Vector 375 Occ=0.000000D+00 E= 1.800183D+01 MO Center= -1.2D+00, -1.0D+00, -1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.484191 15 O s 315 -6.304562 14 O s 311 6.238416 14 O s 307 5.602549 14 O s 340 -5.435971 15 O s 336 -4.775931 15 O s 287 4.207505 13 N px 319 -2.516760 14 O dxx 322 -2.518047 14 O dyy 324 -2.519692 14 O dzz Vector 376 Occ=0.000000D+00 E= 3.499715D+01 MO Center= -7.3D-01, 1.7D+00, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -6.522122 9 C s 136 6.211779 6 C s 132 5.145889 6 C s 43 4.032005 2 C s 72 -3.965630 3 C s 128 -3.682678 6 C s 228 3.486068 11 C s 185 3.417192 9 C s 97 -2.856638 4 C s 140 2.764211 6 C s Vector 377 Occ=0.000000D+00 E= 3.541533D+01 MO Center= -3.7D-01, -4.6D-01, 5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.010359 9 C s 140 -7.199271 6 C s 72 4.992943 3 C s 97 -4.981822 4 C s 68 -4.907389 3 C s 43 -4.717096 2 C s 185 -4.243983 9 C s 64 -3.702427 3 C s 228 -3.426950 11 C s 93 -3.251573 4 C s Vector 378 Occ=0.000000D+00 E= 3.560071D+01 MO Center= 6.9D-01, 2.3D-01, 5.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.942808 11 C s 39 4.078806 2 C s 35 3.841164 2 C s 220 3.843295 11 C s 216 -3.002150 11 C s 185 -2.895122 9 C s 31 -2.806482 2 C s 97 -2.598506 4 C s 243 -2.083134 11 C dzz 241 -2.039347 11 C dyy Vector 379 Occ=0.000000D+00 E= 3.594084D+01 MO Center= -4.3D-01, 8.2D-01, 3.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.919203 9 C s 136 -5.766496 6 C s 97 -5.730182 4 C s 181 3.715195 9 C s 68 3.298045 3 C s 177 -3.038123 9 C s 93 -2.750936 4 C s 224 -2.537333 11 C s 132 -2.376926 6 C s 89 2.314015 4 C s Vector 380 Occ=0.000000D+00 E= 3.630458D+01 MO Center= -4.6D-01, -1.5D-01, 4.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.271564 3 C s 97 -6.673868 4 C s 185 -4.816366 9 C s 64 4.371509 3 C s 136 3.719698 6 C s 181 -3.463607 9 C s 60 -3.106355 3 C s 228 2.881650 11 C s 93 -2.720244 4 C s 43 2.455156 2 C s Vector 381 Occ=0.000000D+00 E= 3.653905D+01 MO Center= 9.3D-01, 3.3D-01, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.338634 2 C s 224 -7.984528 11 C s 220 -4.167460 11 C s 35 4.123753 2 C s 31 -3.219868 2 C s 68 -3.227133 3 C s 216 3.218524 11 C s 238 2.426499 11 C dxx 53 -2.403507 2 C dxx 58 -2.166107 2 C dzz Vector 382 Occ=0.000000D+00 E= 5.103947D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 8.405802 13 N s 278 5.400037 13 N s 274 -4.507827 13 N s 301 -2.871048 13 N dzz 299 -2.823725 13 N dyy 296 -2.724009 13 N dxx 273 2.650478 13 N s 293 -2.661510 13 N dyy 290 -2.629771 13 N dxx 295 -2.641247 13 N dzz Vector 383 Occ=0.000000D+00 E= 6.736070D+01 MO Center= 2.0D+00, 4.8D-01, 7.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.498703 12 O s 249 3.991190 12 O s 10 3.707957 1 O s 6 3.400581 1 O s 245 -3.222699 12 O s 2 -2.724316 1 O s 257 -2.515398 12 O s 140 -2.442659 6 C s 14 -2.007000 1 O s 244 2.007690 12 O s Vector 384 Occ=0.000000D+00 E= 6.755057D+01 MO Center= -1.5D+00, -1.1D+00, -1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 7.295629 13 N s 340 5.841480 15 O s 344 -5.632225 15 O s 336 4.104508 15 O s 311 4.065010 14 O s 332 -3.454778 15 O s 307 3.027390 14 O s 315 -2.925611 14 O s 303 -2.553509 14 O s 331 2.148656 15 O s Vector 385 Occ=0.000000D+00 E= 6.779322D+01 MO Center= 2.1D+00, 1.8D-01, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.637389 1 O s 253 -5.038851 12 O s 6 4.009682 1 O s 2 -3.376695 1 O s 249 -3.268136 12 O s 14 -2.815979 1 O s 245 2.802176 12 O s 39 2.676873 2 C s 257 2.240223 12 O s 1 2.093935 1 O s Vector 386 Occ=0.000000D+00 E= 6.827433D+01 MO Center= -1.0D+00, -9.4D-01, -1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.209753 14 O s 344 7.072392 15 O s 311 6.595912 14 O s 340 -5.396077 15 O s 287 4.759239 13 N px 307 3.974521 14 O s 303 -3.421161 14 O s 336 -3.128567 15 O s 332 2.708155 15 O s 288 2.238718 13 N py center of mass -------------- x = 0.00692857 y = -0.05262522 z = -0.04398372 moments of inertia (a.u.) ------------------ 1733.887361926204 -467.813109216252 -611.404255378282 -467.813109216252 2000.140582096572 -133.446331292279 -611.404255378282 -133.446331292279 2210.305095678688 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -41.000000 -41.000000 82.000000 1 1 0 0 0.220937 0.110469 0.110469 0.000000 1 0 1 0 0.618074 0.309037 0.309037 0.000000 1 0 0 1 1.055777 0.527888 0.527888 0.000000 2 2 0 0 -51.300585 -352.138542 -352.138542 652.976500 2 1 1 0 -2.156563 -118.506265 -118.506265 234.855968 2 1 0 1 -6.895443 -156.180169 -156.180169 305.464896 2 0 2 0 -39.451062 -289.231332 -289.231332 539.011601 2 0 1 1 -6.740266 -29.603125 -29.603125 52.465985 2 0 0 2 -52.800898 -227.089256 -227.089256 401.377613 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 18 No. of electrons : 82 Alpha electrons : 41 Beta electrons : 41 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 389 number of shells: 163 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 17.0 434 N 0.65 49 16.0 434 Grid pruning is: on Number of quadrature shells: 854 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.618139 -1.263818 3.476391 -0.000042 -0.000032 0.000065 2 C 1.707860 -0.395976 1.904104 0.000061 -0.000082 0.000004 3 C -0.634848 -1.782367 2.112873 0.000011 0.000049 0.000045 4 C -2.462300 -2.514182 0.502237 -0.000008 -0.000010 0.000025 5 H -4.079402 -3.571444 1.138533 -0.000008 -0.000038 -0.000024 6 C -1.762397 4.302530 0.289289 0.000040 -0.000050 -0.000059 7 H -3.051764 5.444823 -0.808961 0.000011 0.000042 -0.000005 8 H -2.199303 4.029398 2.266841 -0.000022 0.000022 0.000015 9 C 0.268026 3.264777 -0.766875 0.000011 -0.000048 0.000067 10 H 0.681509 3.593059 -2.748573 -0.000009 0.000024 0.000016 11 C 2.150598 1.766043 0.608425 -0.000034 0.000092 -0.000098 12 O 4.545290 2.697914 0.618489 -0.000030 0.000013 0.000021 13 N -2.553747 -2.142823 -2.185983 -0.000028 0.000030 -0.000050 14 O -0.740909 -1.202752 -3.297540 -0.000017 0.000004 0.000010 15 O -4.498254 -2.879026 -3.243064 0.000022 -0.000022 0.000002 16 H 3.911657 -3.029993 3.165072 0.000020 0.000043 -0.000022 17 H -0.914990 -2.517044 4.010792 0.000013 -0.000017 0.000026 18 H 4.532763 4.387463 -0.056353 0.000011 -0.000019 -0.000039 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.04 | 75.15 | ---------------------------------------- | WALL | 0.04 | 75.27 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -588.52728487 0.0D+00 0.00010 0.00004 0.00000 0.00000 1062.7 ok ok ok ok NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 18 No. of electrons : 82 Alpha electrons : 41 Beta electrons : 41 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 389 number of shells: 163 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 17.0 434 N 0.65 49 16.0 434 Grid pruning is: on Number of quadrature shells: 854 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 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34675E-06 Largest S eigenvalue : 8.03808E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: 4.35D-06 5.78D-06 8.04D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Time after variat. SCF: 1067.1 Time prior to 1st pass: 1067.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250006 Stack Space remaining (MW): 62.26 62256660 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -588.5272820343 -1.20D+03 3.76D-05 1.53D-05 1099.6 d= 0,ls=0.0,diis 2 -588.5272845121 -2.48D-06 6.61D-06 1.08D-06 1133.5 d= 0,ls=0.0,diis 3 -588.5272841783 3.34D-07 4.21D-06 3.89D-06 1167.7 Total DFT energy = -588.527284178324 One electron energy = -2020.840757009556 Coulomb energy = 894.626281548838 Exchange-Corr. energy = -76.372216710882 Nuclear repulsion energy = 614.059407993276 Numeric. integr. density = 81.999990463406 Total iterative time = 100.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.918722D+01 MO Center= 2.4D+00, 1.4D+00, 3.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.552705 12 O s 245 0.463269 12 O s 253 0.038542 12 O s Vector 2 Occ=2.000000D+00 E=-1.916636D+01 MO Center= 1.9D+00, -6.7D-01, 1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552714 1 O s 2 0.463252 1 O s 10 0.037672 1 O s Vector 3 Occ=2.000000D+00 E=-1.915867D+01 MO Center= -3.9D-01, -6.4D-01, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 0.552679 14 O s 303 0.463244 14 O s 315 -0.044783 14 O s 311 0.043262 14 O s Vector 4 Occ=2.000000D+00 E=-1.915762D+01 MO Center= -2.4D+00, -1.5D+00, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.552675 15 O s 332 0.463287 15 O s 344 -0.051426 15 O s 340 0.043542 15 O s 286 0.038963 13 N s Vector 5 Occ=2.000000D+00 E=-1.455239D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 0.559272 13 N s 274 0.457654 13 N s 282 0.051510 13 N s Vector 6 Occ=2.000000D+00 E=-1.026861D+01 MO Center= 1.1D+00, 9.3D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 0.565139 11 C s 216 0.452601 11 C s 224 0.065481 11 C s 220 0.034572 11 C s Vector 7 Occ=2.000000D+00 E=-1.025196D+01 MO Center= 9.0D-01, -2.1D-01, 1.0D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565127 2 C s 31 0.452528 2 C s 39 0.056434 2 C s 35 0.036283 2 C s Vector 8 Occ=2.000000D+00 E=-1.024018D+01 MO Center= -1.3D+00, -1.3D+00, 2.7D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564508 4 C s 89 0.452253 4 C s 97 0.070669 4 C s 93 0.032950 4 C s 140 0.028681 6 C s 59 0.027469 3 C s Vector 9 Occ=2.000000D+00 E=-1.023188D+01 MO Center= -3.4D-01, -9.4D-01, 1.1D+00, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.564495 3 C s 60 0.452154 3 C s 68 0.062264 3 C s 189 -0.041860 9 C s 64 0.037572 3 C s 43 0.029969 2 C s 88 -0.027643 4 C s 228 0.026487 11 C s 72 -0.025944 3 C s Vector 10 Occ=2.000000D+00 E=-1.020939D+01 MO Center= 1.4D-01, 1.7D+00, -4.0D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.564451 9 C s 177 0.452159 9 C s 185 0.074034 9 C s 189 -0.044688 9 C s 140 0.040610 6 C s 181 0.031780 9 C s 127 0.028254 6 C s Vector 11 Occ=2.000000D+00 E=-1.020026D+01 MO Center= -9.3D-01, 2.3D+00, 1.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 0.564406 6 C s 128 0.452458 6 C s 136 0.063179 6 C s 189 -0.046877 9 C s 132 0.035764 6 C s 43 0.029486 2 C s 176 -0.028453 9 C s 72 -0.028005 3 C s 228 0.026865 11 C s Vector 12 Occ=2.000000D+00 E=-1.226492D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.398019 13 N s 307 0.267201 14 O s 336 0.261120 15 O s 311 0.160163 14 O s 340 0.152835 15 O s 282 0.141977 13 N s 274 -0.140478 13 N s 286 0.111936 13 N s 273 -0.093095 13 N s 303 -0.091971 14 O s Vector 13 Occ=2.000000D+00 E=-1.097345D+00 MO Center= 2.1D+00, 1.2D+00, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.471016 12 O s 253 0.306830 12 O s 6 0.174561 1 O s 245 -0.158854 12 O s 220 0.153086 11 C s 10 0.105221 1 O s 244 -0.102999 12 O s 35 0.091516 2 C s 380 0.079940 18 H s 224 0.077565 11 C s Vector 14 Occ=2.000000D+00 E=-1.064473D+00 MO Center= 1.8D+00, -4.3D-01, 1.5D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475033 1 O s 10 0.333738 1 O s 249 -0.195150 12 O s 2 -0.161419 1 O s 253 -0.150394 12 O s 39 0.118930 2 C s 35 0.117975 2 C s 1 -0.104603 1 O s 360 0.084781 16 H s 224 -0.073727 11 C s Vector 15 Occ=2.000000D+00 E=-1.052286D+00 MO Center= -1.4D+00, -1.1D+00, -1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -0.357886 15 O s 307 0.355624 14 O s 311 0.259976 14 O s 340 -0.254867 15 O s 279 0.191656 13 N px 275 0.134573 13 N px 303 -0.121569 14 O s 332 0.121886 15 O s 280 0.085829 13 N py 302 -0.078742 14 O s Vector 16 Occ=2.000000D+00 E=-8.574291D-01 MO Center= -5.8D-01, -7.8D-01, 3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.312149 4 C s 64 0.268693 3 C s 35 0.159034 2 C s 281 0.130738 13 N pz 68 0.123439 3 C s 89 -0.113564 4 C s 307 -0.111487 14 O s 220 0.105826 11 C s 60 -0.102363 3 C s 97 0.099572 4 C s Vector 17 Occ=2.000000D+00 E=-8.241563D-01 MO Center= -5.8D-02, 1.0D+00, -3.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.285746 9 C s 132 0.233114 6 C s 220 0.224293 11 C s 93 -0.171309 4 C s 185 0.146146 9 C s 249 -0.118692 12 O s 177 -0.112053 9 C s 35 0.100804 2 C s 278 -0.086573 13 N s 128 -0.084902 6 C s Vector 18 Occ=2.000000D+00 E=-7.722967D-01 MO Center= 5.1D-03, 3.2D-01, 2.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.257716 2 C s 132 -0.222868 6 C s 181 -0.171880 9 C s 64 0.159264 3 C s 278 -0.128419 13 N s 220 0.127113 11 C s 6 -0.122748 1 O s 93 -0.111387 4 C s 281 -0.108244 13 N pz 336 0.103229 15 O s Vector 19 Occ=2.000000D+00 E=-7.255133D-01 MO Center= -9.4D-02, -2.5D-01, 3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.269091 3 C s 220 -0.223639 11 C s 278 -0.183886 13 N s 336 0.131635 15 O s 68 0.128574 3 C s 96 0.124745 4 C pz 132 0.125007 6 C s 281 -0.124358 13 N pz 340 0.115764 15 O s 307 0.104798 14 O s Vector 20 Occ=2.000000D+00 E=-6.499745D-01 MO Center= 2.1D-01, 7.5D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.242471 6 C s 35 0.197293 2 C s 220 -0.157419 11 C s 181 -0.156016 9 C s 136 0.116047 6 C s 278 0.114747 13 N s 182 -0.104591 9 C px 93 -0.100072 4 C s 8 0.095724 1 O py 128 -0.085767 6 C s Vector 21 Occ=2.000000D+00 E=-6.218545D-01 MO Center= 3.8D-01, 5.2D-01, 2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.164996 6 C s 251 -0.161790 12 O py 228 -0.148469 11 C s 189 0.147132 9 C s 93 0.142228 4 C s 278 -0.137096 13 N s 43 -0.134655 2 C s 181 -0.131212 9 C s 185 -0.122187 9 C s 221 0.117606 11 C px Vector 22 Occ=2.000000D+00 E=-5.785679D-01 MO Center= -7.3D-02, -4.7D-01, -4.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 0.232580 14 O s 307 0.213951 14 O s 278 -0.204651 13 N s 340 0.156865 15 O s 336 0.149891 15 O s 93 0.131917 4 C s 308 0.131758 14 O px 64 -0.128389 3 C s 281 0.119642 13 N pz 8 0.118995 1 O py Vector 23 Occ=2.000000D+00 E=-5.643131D-01 MO Center= 5.3D-01, -6.4D-02, 6.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.180472 1 O py 181 0.126462 9 C s 4 0.124362 1 O py 7 -0.124170 1 O px 361 -0.124197 16 H s 38 0.121298 2 C pz 12 0.115404 1 O py 340 -0.110906 15 O s 336 -0.105451 15 O s 360 -0.097773 16 H s Vector 24 Occ=2.000000D+00 E=-5.433573D-01 MO Center= 2.1D-01, 2.9D-02, 7.1D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.154476 12 O py 281 -0.150698 13 N pz 221 -0.127382 11 C px 37 0.118641 2 C py 65 -0.118133 3 C px 96 0.111462 4 C pz 340 -0.110598 15 O s 255 0.107257 12 O py 247 0.106236 12 O py 308 -0.101294 14 O px Vector 25 Occ=2.000000D+00 E=-5.360425D-01 MO Center= -1.2D+00, -9.7D-01, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.301933 13 N py 276 0.197961 13 N py 284 0.186963 13 N py 309 0.144512 14 O py 338 0.143463 15 O py 313 0.114053 14 O py 342 0.105175 15 O py 305 0.097623 14 O py 95 0.096644 4 C py 334 0.096019 15 O py Vector 26 Occ=2.000000D+00 E=-5.268908D-01 MO Center= -1.1D+00, -8.9D-01, -8.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.212464 13 N px 340 0.202376 15 O s 311 -0.184520 14 O s 336 0.175170 15 O s 307 -0.163610 14 O s 94 0.140467 4 C px 275 0.138765 13 N px 339 -0.119938 15 O pz 67 -0.107354 3 C pz 310 0.107597 14 O pz Vector 27 Occ=2.000000D+00 E=-5.159489D-01 MO Center= 1.1D-01, 6.7D-01, -4.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.156093 11 C py 340 0.132439 15 O s 184 0.125674 9 C pz 135 0.122432 6 C pz 189 -0.117702 9 C s 336 0.114118 15 O s 250 -0.113316 12 O px 228 0.112682 11 C s 337 -0.113080 15 O px 38 0.109397 2 C pz Vector 28 Occ=2.000000D+00 E=-4.821284D-01 MO Center= -5.0D-02, 1.6D+00, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.189943 6 C px 182 -0.146538 9 C px 129 0.138711 6 C px 157 -0.134728 7 H s 253 0.123602 12 O s 134 -0.119593 6 C py 252 0.116434 12 O pz 156 -0.105780 7 H s 178 -0.105098 9 C px 184 0.099947 9 C pz Vector 29 Occ=2.000000D+00 E=-4.754676D-01 MO Center= -9.4D-01, -8.5D-01, -6.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.177181 4 C px 118 -0.153489 5 H s 67 -0.132951 3 C pz 90 0.128631 4 C px 279 -0.126755 13 N px 311 0.126646 14 O s 308 0.121588 14 O px 117 -0.117015 5 H s 337 0.110369 15 O px 340 -0.110280 15 O s Vector 30 Occ=2.000000D+00 E=-4.551536D-01 MO Center= 3.9D-01, -2.6D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.166738 1 O pz 10 0.161106 1 O s 37 0.155030 2 C py 13 0.131710 1 O pz 67 0.131055 3 C pz 371 0.126267 17 H s 5 0.115101 1 O pz 6 0.107680 1 O s 7 0.107591 1 O px 33 0.106168 2 C py Vector 31 Occ=2.000000D+00 E=-4.367529D-01 MO Center= 9.0D-01, 1.2D+00, 3.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.200787 12 O px 254 0.161899 12 O px 135 0.145970 6 C pz 251 -0.144888 12 O py 140 0.140262 6 C s 253 0.139502 12 O s 246 0.138402 12 O px 167 0.132386 8 H s 223 -0.110541 11 C pz 255 -0.110184 12 O py Vector 32 Occ=2.000000D+00 E=-4.212753D-01 MO Center= 6.5D-01, -3.9D-01, 1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.206847 1 O pz 13 0.175302 1 O pz 36 -0.168862 2 C px 189 -0.147425 9 C s 5 0.142496 1 O pz 66 0.135941 3 C py 10 0.130169 1 O s 32 -0.114889 2 C px 371 -0.114096 17 H s 70 0.111085 3 C py Vector 33 Occ=2.000000D+00 E=-3.957164D-01 MO Center= 1.2D+00, 1.5D+00, 2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.285285 12 O pz 189 0.263462 9 C s 256 0.250203 12 O pz 248 0.194990 12 O pz 72 0.172197 3 C s 43 -0.160232 2 C s 140 -0.150615 6 C s 228 -0.138307 11 C s 206 0.131455 10 H s 135 0.129958 6 C pz Vector 34 Occ=2.000000D+00 E=-3.780545D-01 MO Center= 8.4D-01, 1.5D+00, 2.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.169379 12 O pz 250 0.166213 12 O px 221 -0.144801 11 C px 254 0.141252 12 O px 256 0.141260 12 O pz 253 0.137384 12 O s 157 0.122975 7 H s 248 0.117261 12 O pz 246 0.116039 12 O px 183 -0.108983 9 C py Vector 35 Occ=2.000000D+00 E=-3.459830D-01 MO Center= 1.5D+00, -5.2D-01, 1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.302685 1 O px 11 0.282031 1 O px 189 0.262509 9 C s 3 0.209418 1 O px 41 -0.170790 2 C py 8 0.167249 1 O py 72 0.167088 3 C s 140 -0.148443 6 C s 12 0.145734 1 O py 43 -0.145657 2 C s Vector 36 Occ=2.000000D+00 E=-3.288416D-01 MO Center= -3.0D-01, -9.2D-01, 6.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.205015 3 C py 95 0.201572 4 C py 9 -0.174074 1 O pz 140 0.163292 6 C s 99 0.158776 4 C py 13 -0.154964 1 O pz 62 0.136282 3 C py 69 -0.136298 3 C px 70 0.135665 3 C py 91 0.134772 4 C py Vector 37 Occ=2.000000D+00 E=-3.239294D-01 MO Center= -7.6D-01, 3.1D-02, -1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 -0.200667 15 O py 309 0.189478 14 O py 342 -0.186426 15 O py 313 0.176722 14 O py 310 0.157467 14 O pz 314 0.152190 14 O pz 334 -0.137682 15 O py 305 0.130618 14 O py 183 -0.128865 9 C py 134 -0.117216 6 C py Vector 38 Occ=2.000000D+00 E=-3.151074D-01 MO Center= -1.3D+00, -1.1D+00, -1.5D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 0.305812 9 C s 339 -0.260508 15 O pz 310 -0.233670 14 O pz 343 -0.234079 15 O pz 314 -0.210243 14 O pz 43 -0.203815 2 C s 72 0.192034 3 C s 228 -0.185786 11 C s 335 -0.183779 15 O pz 306 -0.165419 14 O pz Vector 39 Occ=2.000000D+00 E=-3.038656D-01 MO Center= -1.1D+00, -6.2D-02, -1.0D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 0.331642 9 C s 72 0.230929 3 C s 43 -0.227383 2 C s 338 -0.215862 15 O py 228 -0.209778 11 C s 342 -0.196453 15 O py 339 0.185434 15 O pz 343 0.172392 15 O pz 308 -0.149374 14 O px 334 -0.149095 15 O py Vector 40 Occ=2.000000D+00 E=-2.904312D-01 MO Center= -1.0D+00, -2.9D-01, -1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 0.223801 14 O pz 314 0.221926 14 O pz 339 -0.202581 15 O pz 343 -0.196149 15 O pz 189 -0.190899 9 C s 337 0.175915 15 O px 306 0.153674 14 O pz 308 0.152734 14 O px 72 -0.149123 3 C s 341 0.147383 15 O px Vector 41 Occ=2.000000D+00 E=-2.334694D-01 MO Center= 6.3D-01, 6.7D-02, 5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.189249 2 C pz 42 0.173789 2 C pz 223 0.160183 11 C pz 227 0.155827 11 C pz 252 -0.155163 12 O pz 256 -0.151896 12 O pz 99 -0.140446 4 C py 95 -0.137995 4 C py 9 -0.133625 1 O pz 13 -0.130137 1 O pz Vector 42 Occ=0.000000D+00 E=-1.091806D-01 MO Center= -6.9D-01, -6.0D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 0.228679 13 N py 280 0.205691 13 N py 70 -0.202491 3 C py 342 -0.193565 15 O py 74 -0.185368 3 C py 313 -0.178648 14 O py 338 -0.178461 15 O py 66 -0.166774 3 C py 69 0.166233 3 C px 309 -0.159332 14 O py Vector 43 Occ=0.000000D+00 E=-4.341382D-02 MO Center= -1.7D-01, 1.1D+00, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -0.589260 9 C s 140 0.571169 6 C s 43 0.516138 2 C s 228 0.512601 11 C s 192 -0.360031 9 C pz 72 -0.345606 3 C s 373 -0.321778 17 H s 142 0.291097 6 C py 208 -0.292417 10 H s 75 0.247258 3 C pz Vector 44 Occ=0.000000D+00 E=-1.716209D-02 MO Center= 4.4D-01, -8.0D-01, 1.6D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.231500 6 C s 43 2.056877 2 C s 228 1.658308 11 C s 373 -1.561609 17 H s 189 -1.525729 9 C s 75 1.056583 3 C pz 120 -0.980442 5 H s 363 -0.920799 16 H s 45 -0.897592 2 C py 169 -0.862837 8 H s Vector 45 Occ=0.000000D+00 E=-1.552216D-02 MO Center= 3.8D-01, 5.2D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 1.404828 11 C s 140 -1.210235 6 C s 230 1.022811 11 C py 43 1.000160 2 C s 383 -0.861215 18 H s 190 -0.844705 9 C px 72 -0.577212 3 C s 103 0.433068 4 C py 192 -0.429187 9 C pz 143 0.387840 6 C pz Vector 46 Occ=0.000000D+00 E=-8.660175D-03 MO Center= 6.1D-01, 1.7D+00, 9.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 1.402916 11 C s 373 1.261986 17 H s 230 1.254271 11 C py 383 -1.259192 18 H s 140 1.224771 6 C s 72 -1.209051 3 C s 208 -1.199349 10 H s 192 -1.001671 9 C pz 43 0.990048 2 C s 189 -0.923881 9 C s Vector 47 Occ=0.000000D+00 E=-2.884679D-03 MO Center= -3.7D-01, -5.5D-01, 1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.525384 6 C s 120 -1.842769 5 H s 189 -1.589946 9 C s 44 -1.481863 2 C px 102 -1.274304 4 C px 363 1.181689 16 H s 169 -1.047662 8 H s 192 -0.854528 9 C pz 159 -0.835165 7 H s 373 -0.827577 17 H s Vector 48 Occ=0.000000D+00 E= 1.554055D-02 MO Center= -1.2D+00, 9.9D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -4.371410 9 C s 140 4.306022 6 C s 72 -2.985160 3 C s 169 -2.709940 8 H s 120 2.416347 5 H s 208 1.555635 10 H s 43 1.536161 2 C s 102 1.426011 4 C px 101 -1.418645 4 C s 228 1.054620 11 C s Vector 49 Occ=0.000000D+00 E= 1.736716D-02 MO Center= -2.8D-01, 1.7D+00, -2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.860687 7 H s 140 -2.220935 6 C s 169 -1.976332 8 H s 228 1.850848 11 C s 373 -1.664384 17 H s 143 1.653947 6 C pz 189 -1.560745 9 C s 191 1.462715 9 C py 43 1.397191 2 C s 208 1.258287 10 H s Vector 50 Occ=0.000000D+00 E= 2.982756D-02 MO Center= -1.7D+00, -9.3D-01, 8.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 5.455869 5 H s 373 -4.986699 17 H s 75 3.594840 3 C pz 102 3.104944 4 C px 228 2.748012 11 C s 140 -2.645899 6 C s 103 2.607766 4 C py 286 -2.202787 13 N s 208 -2.119051 10 H s 74 -2.046730 3 C py Vector 51 Occ=0.000000D+00 E= 3.934930D-02 MO Center= -3.5D-01, 7.3D-01, -5.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.904185 9 C s 159 4.335494 7 H s 208 -3.895277 10 H s 169 -3.737607 8 H s 43 -3.265275 2 C s 373 3.067934 17 H s 143 3.031198 6 C pz 228 -3.019051 11 C s 192 -2.548842 9 C pz 73 2.306453 3 C px Vector 52 Occ=0.000000D+00 E= 5.079142D-02 MO Center= -6.4D-02, 2.7D-01, -2.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.347090 6 C s 208 -4.455571 10 H s 192 -4.239565 9 C pz 189 -4.114288 9 C s 43 3.498621 2 C s 228 2.643610 11 C s 169 -2.547614 8 H s 73 -2.185751 3 C px 159 2.189302 7 H s 141 1.936844 6 C px Vector 53 Occ=0.000000D+00 E= 6.424553D-02 MO Center= 5.3D-01, 1.2D+00, 8.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 5.217058 6 C s 159 4.342758 7 H s 169 -3.478952 8 H s 141 2.728169 6 C px 192 -2.637053 9 C pz 208 -2.510378 10 H s 189 -2.267741 9 C s 229 2.159186 11 C px 142 -2.107774 6 C py 143 2.069839 6 C pz Vector 54 Occ=0.000000D+00 E= 6.632627D-02 MO Center= 2.5D-01, -4.1D-01, 7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.832860 9 C s 140 -10.532819 6 C s 43 -8.806700 2 C s 228 -6.920604 11 C s 72 6.524898 3 C s 45 3.880751 2 C py 192 3.127077 9 C pz 73 2.887025 3 C px 286 2.607411 13 N s 141 -2.580166 6 C px Vector 55 Occ=0.000000D+00 E= 7.430960D-02 MO Center= -5.2D-02, 1.1D+00, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.136211 9 C s 140 -9.700613 6 C s 72 7.922951 3 C s 43 -7.305205 2 C s 228 -5.501217 11 C s 120 -3.137296 5 H s 192 3.142052 9 C pz 141 -2.471438 6 C px 373 2.447036 17 H s 73 2.267602 3 C px Vector 56 Occ=0.000000D+00 E= 8.158667D-02 MO Center= -1.0D-01, -1.2D+00, 8.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -12.056691 9 C s 140 11.464629 6 C s 43 9.538750 2 C s 228 7.392981 11 C s 72 -6.512437 3 C s 75 4.330427 3 C pz 373 -4.339374 17 H s 45 -4.296453 2 C py 192 -3.987754 9 C pz 286 3.312882 13 N s Vector 57 Occ=0.000000D+00 E= 8.475746D-02 MO Center= -2.2D-01, 7.1D-01, 4.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.360931 6 C s 189 -3.337410 9 C s 75 2.539947 3 C pz 102 -2.550425 4 C px 120 -2.419602 5 H s 373 -2.374810 17 H s 383 2.106425 18 H s 230 -1.988862 11 C py 43 1.975451 2 C s 74 -1.943000 3 C py Vector 58 Occ=0.000000D+00 E= 8.980131D-02 MO Center= 9.6D-02, 3.1D-01, 6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.882532 6 C s 228 -4.632420 11 C s 231 3.306540 11 C pz 43 -3.037078 2 C s 141 3.040877 6 C px 101 -3.009432 4 C s 230 -2.802784 11 C py 104 2.744711 4 C pz 189 -2.708295 9 C s 142 -2.273134 6 C py Vector 59 Occ=0.000000D+00 E= 9.815586D-02 MO Center= -3.0D-01, -6.1D-01, 1.1D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.234136 9 C s 72 8.826499 3 C s 228 -6.652374 11 C s 43 -6.316475 2 C s 140 -4.870342 6 C s 373 -4.551287 17 H s 230 -4.193893 11 C py 286 -3.510145 13 N s 192 3.140628 9 C pz 75 2.998307 3 C pz Vector 60 Occ=0.000000D+00 E= 9.933818D-02 MO Center= 2.4D-01, 6.1D-01, 4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.493413 6 C s 44 -4.699438 2 C px 102 -4.385836 4 C px 120 -4.334749 5 H s 286 3.838790 13 N s 229 3.573869 11 C px 230 3.163856 11 C py 228 2.866928 11 C s 257 -2.809599 12 O s 189 -2.695257 9 C s Vector 61 Occ=0.000000D+00 E= 1.035886D-01 MO Center= -2.8D-01, 1.1D+00, -7.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.464807 11 C s 189 -8.197061 9 C s 43 7.769820 2 C s 72 -6.743337 3 C s 192 -5.373375 9 C pz 208 -4.024828 10 H s 315 3.845032 14 O s 230 3.710986 11 C py 286 -3.405980 13 N s 102 3.105466 4 C px Vector 62 Occ=0.000000D+00 E= 1.091517D-01 MO Center= 9.3D-01, -6.1D-02, 2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.635089 6 C s 228 -10.126291 11 C s 43 -9.040671 2 C s 72 7.271876 3 C s 229 7.088595 11 C px 230 -6.636841 11 C py 190 5.357948 9 C px 189 4.965391 9 C s 286 -3.856542 13 N s 231 3.547012 11 C pz Vector 63 Occ=0.000000D+00 E= 1.161203D-01 MO Center= -7.1D-04, -1.1D-01, 9.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.657132 9 C s 72 10.050002 3 C s 228 -9.182133 11 C s 43 -8.568604 2 C s 44 5.985311 2 C px 75 -4.520461 3 C pz 159 -3.596182 7 H s 141 -3.441729 6 C px 120 -3.422516 5 H s 74 2.802545 3 C py Vector 64 Occ=0.000000D+00 E= 1.240010D-01 MO Center= -6.7D-01, -5.0D-02, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 14.655105 6 C s 228 -8.701173 11 C s 43 -6.602639 2 C s 190 6.540197 9 C px 230 -4.875476 11 C py 101 -3.956365 4 C s 120 3.779099 5 H s 191 -3.774872 9 C py 286 -3.738308 13 N s 103 3.537925 4 C py Vector 65 Occ=0.000000D+00 E= 1.273019D-01 MO Center= 1.5D-02, 1.4D+00, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.545096 6 C s 190 10.113709 9 C px 208 -7.889022 10 H s 192 -7.272875 9 C pz 231 6.275314 11 C pz 191 -5.570812 9 C py 189 -5.023736 9 C s 169 4.289379 8 H s 228 -4.060914 11 C s 141 4.033131 6 C px Vector 66 Occ=0.000000D+00 E= 1.290906D-01 MO Center= 4.9D-01, 3.8D-01, 4.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 28.049412 9 C s 140 -22.357581 6 C s 72 15.924853 3 C s 43 -11.851571 2 C s 44 7.709816 2 C px 228 -7.322355 11 C s 190 -5.431066 9 C px 141 -5.335281 6 C px 73 4.616472 3 C px 45 4.011140 2 C py Vector 67 Occ=0.000000D+00 E= 1.304786D-01 MO Center= -1.2D+00, -2.1D-01, 6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.488391 9 C s 140 -10.370727 6 C s 43 -8.972853 2 C s 228 -7.124746 11 C s 72 6.468767 3 C s 373 6.420312 17 H s 169 5.941699 8 H s 75 -5.860884 3 C pz 192 5.878937 9 C pz 73 5.094956 3 C px Vector 68 Occ=0.000000D+00 E= 1.331224D-01 MO Center= -1.2D+00, 2.6D+00, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -9.719510 9 C s 43 9.465894 2 C s 228 9.347585 11 C s 72 -7.726307 3 C s 140 7.222190 6 C s 159 -5.281966 7 H s 190 -3.711304 9 C px 169 -3.564241 8 H s 192 -3.578669 9 C pz 44 -3.526448 2 C px Vector 69 Occ=0.000000D+00 E= 1.391889D-01 MO Center= -5.0D-01, -7.3D-01, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 10.718689 11 C s 286 -9.259609 13 N s 43 8.000273 2 C s 140 -7.853679 6 C s 120 7.623693 5 H s 75 6.768544 3 C pz 102 6.075698 4 C px 104 -6.036081 4 C pz 189 -6.038808 9 C s 229 -5.546598 11 C px Vector 70 Occ=0.000000D+00 E= 1.466190D-01 MO Center= -3.0D-01, 9.5D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.102761 9 C s 72 10.677977 3 C s 43 -9.046276 2 C s 140 -8.684610 6 C s 228 -6.561877 11 C s 143 6.283364 6 C pz 229 6.118619 11 C px 169 -5.885693 8 H s 73 5.120193 3 C px 75 -4.222380 3 C pz Vector 71 Occ=0.000000D+00 E= 1.504703D-01 MO Center= -4.2D-01, 1.2D+00, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 19.315384 6 C s 228 -17.218382 11 C s 43 -13.431289 2 C s 190 12.407227 9 C px 143 -10.586603 6 C pz 191 -10.137687 9 C py 192 8.427722 9 C pz 231 8.293977 11 C pz 208 8.151675 10 H s 72 7.653951 3 C s Vector 72 Occ=0.000000D+00 E= 1.543310D-01 MO Center= -2.8D-01, -1.6D-01, 8.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 12.031834 11 C s 43 10.084418 2 C s 189 -10.081711 9 C s 231 -7.700211 11 C pz 120 7.061360 5 H s 373 -6.901849 17 H s 72 -6.763899 3 C s 102 6.289779 4 C px 190 -6.307924 9 C px 140 -6.250982 6 C s Vector 73 Occ=0.000000D+00 E= 1.597878D-01 MO Center= -5.4D-01, 7.6D-02, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.905474 9 C s 140 -15.252364 6 C s 43 -11.248352 2 C s 72 10.328759 3 C s 228 -9.067076 11 C s 192 7.613520 9 C pz 73 6.939298 3 C px 45 6.264896 2 C py 286 5.981949 13 N s 315 -4.570237 14 O s Vector 74 Occ=0.000000D+00 E= 1.723213D-01 MO Center= -6.9D-01, -2.8D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 22.506318 6 C s 228 -11.384910 11 C s 286 10.785855 13 N s 75 -7.913330 3 C pz 190 7.788827 9 C px 101 -7.331823 4 C s 104 6.728685 4 C pz 344 -6.502820 15 O s 43 -5.925793 2 C s 74 5.825679 3 C py Vector 75 Occ=0.000000D+00 E= 1.821995D-01 MO Center= 5.4D-01, 8.7D-02, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 25.638398 11 C s 189 -24.703956 9 C s 43 23.312666 2 C s 72 -16.942397 3 C s 230 12.567622 11 C py 190 -10.421557 9 C px 286 -9.871699 13 N s 231 -9.215624 11 C pz 45 -7.184078 2 C py 73 -5.952246 3 C px Vector 76 Occ=0.000000D+00 E= 1.843372D-01 MO Center= 1.1D-01, 1.5D-01, 8.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 45.979937 9 C s 228 -41.569106 11 C s 43 -40.582131 2 C s 72 34.989969 3 C s 230 -11.724981 11 C py 190 11.226676 9 C px 231 10.649827 11 C pz 191 -10.281749 9 C py 73 10.164904 3 C px 229 8.744690 11 C px Vector 77 Occ=0.000000D+00 E= 1.872506D-01 MO Center= -5.8D-02, -6.7D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 35.068792 6 C s 189 -25.289022 9 C s 72 -11.869028 3 C s 190 11.616471 9 C px 141 7.278652 6 C px 142 -6.540434 6 C py 192 -6.372250 9 C pz 44 -6.155985 2 C px 43 5.890558 2 C s 73 -5.267485 3 C px Vector 78 Occ=0.000000D+00 E= 1.987185D-01 MO Center= 1.5D-01, 9.1D-01, 4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 41.136379 6 C s 189 -25.797831 9 C s 190 14.645361 9 C px 72 -10.548329 3 C s 141 9.326474 6 C px 192 -8.696821 9 C pz 73 -8.522868 3 C px 231 8.443776 11 C pz 286 -8.435600 13 N s 191 -7.833945 9 C py Vector 79 Occ=0.000000D+00 E= 1.998014D-01 MO Center= 4.3D-03, 4.8D-01, 4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 38.284603 6 C s 190 16.065635 9 C px 189 -12.470040 9 C s 228 -11.252479 11 C s 231 10.660945 11 C pz 44 -8.057853 2 C px 230 -7.528692 11 C py 229 6.627045 11 C px 192 -5.611710 9 C pz 191 -4.951604 9 C py Vector 80 Occ=0.000000D+00 E= 2.155955D-01 MO Center= -4.0D-01, 2.1D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 15.284463 6 C s 189 -11.338515 9 C s 43 4.911626 2 C s 142 -4.735413 6 C py 192 -4.680995 9 C pz 141 4.593962 6 C px 169 -4.564167 8 H s 143 4.475384 6 C pz 286 -4.489522 13 N s 44 -4.295401 2 C px Vector 81 Occ=0.000000D+00 E= 2.232687D-01 MO Center= -3.2D-01, -6.1D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 14.743484 13 N s 72 -5.307822 3 C s 104 3.821075 4 C pz 143 3.736676 6 C pz 45 3.706806 2 C py 73 3.613545 3 C px 315 -3.334515 14 O s 44 -3.298354 2 C px 189 -3.244345 9 C s 192 -2.931683 9 C pz Vector 82 Occ=0.000000D+00 E= 2.315142D-01 MO Center= -3.1D-01, -4.1D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 29.479621 6 C s 189 -16.429048 9 C s 286 15.284847 13 N s 72 -9.019413 3 C s 229 8.532515 11 C px 190 7.922264 9 C px 101 -7.426114 4 C s 45 -7.178604 2 C py 44 -6.721025 2 C px 141 6.473528 6 C px Vector 83 Occ=0.000000D+00 E= 2.435631D-01 MO Center= 7.7D-01, 3.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 19.058871 11 C s 43 15.511114 2 C s 189 -14.307348 9 C s 190 -11.203071 9 C px 72 -10.356783 3 C s 191 9.487929 9 C py 286 -8.976090 13 N s 192 -8.196521 9 C pz 140 -7.481422 6 C s 143 7.206846 6 C pz Vector 84 Occ=0.000000D+00 E= 2.450604D-01 MO Center= 3.3D-01, 3.6D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.782472 9 C s 72 9.185319 3 C s 43 -7.921359 2 C s 229 7.608196 11 C px 73 7.515429 3 C px 228 -6.412476 11 C s 286 5.829251 13 N s 74 5.733296 3 C py 44 -5.433284 2 C px 102 -5.359636 4 C px Vector 85 Occ=0.000000D+00 E= 2.525491D-01 MO Center= -9.2D-01, -8.8D-01, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 42.185025 6 C s 189 -26.310677 9 C s 190 14.466659 9 C px 286 14.325536 13 N s 72 -12.799058 3 C s 102 -8.452413 4 C px 231 7.989395 11 C pz 44 -7.689640 2 C px 45 -7.657285 2 C py 120 -7.355424 5 H s Vector 86 Occ=0.000000D+00 E= 2.556461D-01 MO Center= 1.0D+00, 3.4D-01, 5.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.188264 9 C s 72 14.826537 3 C s 43 -13.606356 2 C s 228 -13.073022 11 C s 286 -8.072816 13 N s 191 -4.754102 9 C py 44 4.689710 2 C px 231 4.634340 11 C pz 224 -4.098641 11 C s 315 3.388896 14 O s Vector 87 Occ=0.000000D+00 E= 2.673747D-01 MO Center= -7.9D-01, -8.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 9.445189 3 C pz 189 -7.874197 9 C s 43 7.778925 2 C s 286 7.395943 13 N s 373 -6.966948 17 H s 228 6.907290 11 C s 68 5.225683 3 C s 72 -4.535721 3 C s 315 -3.730369 14 O s 73 -3.615466 3 C px Vector 88 Occ=0.000000D+00 E= 2.792306D-01 MO Center= -4.7D-01, -1.6D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 18.449751 6 C s 189 -15.718553 9 C s 287 -8.642162 13 N px 190 6.841583 9 C px 72 -6.627848 3 C s 315 6.595320 14 O s 344 -6.374822 15 O s 101 -6.265781 4 C s 143 -5.272583 6 C pz 44 -5.120634 2 C px Vector 89 Occ=0.000000D+00 E= 2.859361D-01 MO Center= -1.2D-01, -3.6D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 9.482888 6 C s 75 5.465526 3 C pz 190 4.039587 9 C px 46 -4.008684 2 C pz 230 -3.859180 11 C py 231 3.446411 11 C pz 191 -3.169943 9 C py 228 -3.033633 11 C s 373 -2.986865 17 H s 68 2.395798 3 C s Vector 90 Occ=0.000000D+00 E= 2.924749D-01 MO Center= -1.8D-01, 2.9D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 14.659739 11 C s 43 13.319162 2 C s 140 -11.510932 6 C s 192 -8.094122 9 C pz 189 -7.361551 9 C s 72 -7.296630 3 C s 191 6.572604 9 C py 229 -6.151159 11 C px 143 5.715915 6 C pz 230 5.266872 11 C py Vector 91 Occ=0.000000D+00 E= 2.965726D-01 MO Center= 1.0D+00, 2.5D-01, 8.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.877707 9 C s 43 -16.604095 2 C s 140 -16.269561 6 C s 228 -14.788428 11 C s 72 12.561925 3 C s 192 7.661311 9 C pz 44 6.823359 2 C px 73 6.425681 3 C px 75 -5.739395 3 C pz 74 5.486528 3 C py Vector 92 Occ=0.000000D+00 E= 3.037242D-01 MO Center= -4.3D-01, -9.2D-01, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 25.182027 11 C s 43 22.492375 2 C s 189 -18.769183 9 C s 72 -16.052981 3 C s 140 -13.222624 6 C s 230 10.623270 11 C py 190 -9.114883 9 C px 102 9.039711 4 C px 231 -7.342547 11 C pz 287 -7.018380 13 N px Vector 93 Occ=0.000000D+00 E= 3.061220D-01 MO Center= -3.2D-01, -1.9D-01, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 20.314142 6 C s 228 -9.158476 11 C s 75 -6.842539 3 C pz 44 -6.784777 2 C px 43 -5.287486 2 C s 189 -5.240959 9 C s 229 5.191093 11 C px 190 4.659241 9 C px 230 -4.571958 11 C py 104 4.537075 4 C pz Vector 94 Occ=0.000000D+00 E= 3.185995D-01 MO Center= 2.1D-01, -7.1D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 16.500447 11 C s 43 13.719440 2 C s 140 -10.086830 6 C s 72 -9.006362 3 C s 231 -8.593150 11 C pz 190 -8.185132 9 C px 189 -6.482552 9 C s 289 6.124626 13 N pz 75 5.516849 3 C pz 230 4.934678 11 C py Vector 95 Occ=0.000000D+00 E= 3.208032D-01 MO Center= 2.2D-01, 3.4D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 8.521699 11 C px 230 -6.440638 11 C py 14 -6.161184 1 O s 228 -5.074819 11 C s 44 -4.710754 2 C px 288 4.589572 13 N py 192 4.406755 9 C pz 207 3.912678 10 H s 208 3.754093 10 H s 191 3.562720 9 C py Vector 96 Occ=0.000000D+00 E= 3.251336D-01 MO Center= 6.4D-01, 4.5D-01, 7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 14.092526 9 C s 140 -11.258994 6 C s 43 -9.088814 2 C s 72 8.397926 3 C s 75 -6.850492 3 C pz 228 -6.396650 11 C s 229 6.247328 11 C px 192 5.696637 9 C pz 74 4.953843 3 C py 73 4.904727 3 C px Vector 97 Occ=0.000000D+00 E= 3.353051D-01 MO Center= -5.0D-01, -2.3D-01, -1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 20.598393 6 C s 189 -14.225272 9 C s 190 10.322367 9 C px 230 -7.860988 11 C py 143 -7.374937 6 C pz 72 -6.297371 3 C s 228 -5.222296 11 C s 231 5.133094 11 C pz 101 -4.880327 4 C s 286 4.125284 13 N s Vector 98 Occ=0.000000D+00 E= 3.379619D-01 MO Center= 1.6D+00, 1.5D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 30.726126 9 C s 72 22.205528 3 C s 43 -20.105473 2 C s 228 -19.962518 11 C s 44 8.659872 2 C px 231 8.035196 11 C pz 230 -6.089800 11 C py 190 5.600184 9 C px 191 -5.125303 9 C py 257 -3.831069 12 O s Vector 99 Occ=0.000000D+00 E= 3.417380D-01 MO Center= 8.0D-01, 2.1D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 22.642456 11 C s 43 19.101149 2 C s 189 -16.182779 9 C s 72 -13.714120 3 C s 140 -13.721899 6 C s 231 -12.994574 11 C pz 230 8.578857 11 C py 257 -8.178964 12 O s 286 -8.066158 13 N s 73 -7.582824 3 C px Vector 100 Occ=0.000000D+00 E= 3.431384D-01 MO Center= 4.6D-01, 6.0D-01, 6.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.063693 12 O s 97 5.575060 4 C s 192 5.381286 9 C pz 289 -5.391124 13 N pz 382 -5.396649 18 H s 143 -5.278525 6 C pz 46 5.019953 2 C pz 140 -4.840743 6 C s 229 -4.576990 11 C px 44 4.276317 2 C px Vector 101 Occ=0.000000D+00 E= 3.547690D-01 MO Center= -8.1D-01, -4.3D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 8.728204 13 N px 75 8.578882 3 C pz 315 -8.536836 14 O s 228 8.413325 11 C s 104 -7.674298 4 C pz 43 6.761525 2 C s 189 -6.656923 9 C s 140 -6.224854 6 C s 344 5.388618 15 O s 74 -5.246512 3 C py Vector 102 Occ=0.000000D+00 E= 3.619389D-01 MO Center= 5.5D-01, 3.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 26.064146 6 C s 192 -9.724920 9 C pz 286 -9.642130 13 N s 190 8.001395 9 C px 230 -6.737515 11 C py 189 -6.666777 9 C s 141 6.418093 6 C px 208 -6.313030 10 H s 142 -5.357728 6 C py 44 -5.161126 2 C px Vector 103 Occ=0.000000D+00 E= 3.770726D-01 MO Center= -8.5D-02, 1.2D+00, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.771806 9 C s 43 -18.495987 2 C s 228 -17.676272 11 C s 72 17.159720 3 C s 140 -9.566398 6 C s 286 -8.905713 13 N s 185 7.654761 9 C s 44 7.265281 2 C px 136 -7.102927 6 C s 191 -6.362926 9 C py Vector 104 Occ=0.000000D+00 E= 3.844269D-01 MO Center= 6.6D-01, -3.3D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -14.162175 9 C s 43 13.185335 2 C s 72 -11.959837 3 C s 228 11.582843 11 C s 14 -8.709610 1 O s 140 8.374881 6 C s 286 7.912608 13 N s 257 -6.987397 12 O s 104 5.952450 4 C pz 230 5.349596 11 C py Vector 105 Occ=0.000000D+00 E= 3.865650D-01 MO Center= 5.4D-02, -1.7D-01, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.639181 6 C s 189 -9.005520 9 C s 192 -8.993593 9 C pz 72 -6.632757 3 C s 315 -6.483167 14 O s 286 6.388207 13 N s 230 -6.103711 11 C py 208 -5.786457 10 H s 143 4.788709 6 C pz 142 -4.541492 6 C py Vector 106 Occ=0.000000D+00 E= 3.968901D-01 MO Center= -3.3D-01, -3.7D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 21.361188 13 N s 189 17.096251 9 C s 315 -12.832523 14 O s 43 -11.583750 2 C s 228 -10.973546 11 C s 140 -10.613074 6 C s 72 7.230983 3 C s 73 7.084876 3 C px 39 -5.114064 2 C s 104 4.982421 4 C pz Vector 107 Occ=0.000000D+00 E= 4.146764D-01 MO Center= 2.3D-02, 4.4D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.912802 13 N s 189 8.945565 9 C s 344 -7.563831 15 O s 140 -6.489909 6 C s 43 -6.378868 2 C s 228 -5.592770 11 C s 72 5.421991 3 C s 14 4.271782 1 O s 46 -3.863538 2 C pz 229 3.746166 11 C px Vector 108 Occ=0.000000D+00 E= 4.299002D-01 MO Center= -8.5D-02, -2.9D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 18.203272 13 N s 189 14.033807 9 C s 43 -9.898835 2 C s 228 -9.844611 11 C s 344 -9.064204 15 O s 72 8.146209 3 C s 73 8.154137 3 C px 68 -8.075402 3 C s 140 -8.081198 6 C s 104 7.095599 4 C pz Vector 109 Occ=0.000000D+00 E= 4.367207D-01 MO Center= 3.2D-01, 4.7D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -14.643251 13 N s 228 13.453294 11 C s 257 -9.700149 12 O s 68 -8.714135 3 C s 43 8.656827 2 C s 140 -8.681955 6 C s 230 7.759375 11 C py 189 -6.056901 9 C s 315 6.057948 14 O s 190 -5.934424 9 C px Vector 110 Occ=0.000000D+00 E= 4.541128D-01 MO Center= -1.8D-01, -7.7D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 28.987650 9 C s 72 17.598311 3 C s 43 -17.101832 2 C s 140 -16.817961 6 C s 286 -15.614029 13 N s 228 -12.970110 11 C s 344 8.655806 15 O s 44 8.197471 2 C px 45 7.846044 2 C py 192 6.824239 9 C pz Vector 111 Occ=0.000000D+00 E= 4.648253D-01 MO Center= -4.5D-01, 3.1D-01, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.506224 9 C s 228 -16.988218 11 C s 344 -14.969046 15 O s 43 -14.862843 2 C s 72 12.111302 3 C s 286 11.167966 13 N s 287 -9.326643 13 N px 315 6.971916 14 O s 185 -6.768307 9 C s 140 6.429655 6 C s Vector 112 Occ=0.000000D+00 E= 4.805805D-01 MO Center= -7.1D-01, -1.1D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 12.839175 15 O s 287 10.919714 13 N px 315 -10.157992 14 O s 97 -6.632158 4 C s 140 -6.105087 6 C s 101 5.927062 4 C s 228 5.745536 11 C s 288 5.649340 13 N py 39 5.352245 2 C s 43 4.641531 2 C s Vector 113 Occ=0.000000D+00 E= 4.848123D-01 MO Center= 3.5D-01, 8.9D-01, 5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 30.944338 9 C s 140 -24.779837 6 C s 72 18.066903 3 C s 43 -15.260621 2 C s 228 -10.769657 11 C s 39 -9.737825 2 C s 185 -8.952145 9 C s 44 8.497758 2 C px 192 7.300513 9 C pz 286 -6.857132 13 N s Vector 114 Occ=0.000000D+00 E= 4.901296D-01 MO Center= -9.0D-03, 3.2D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 21.421310 11 C s 43 19.690007 2 C s 189 -17.047099 9 C s 72 -15.739938 3 C s 140 -12.965506 6 C s 344 -11.259875 15 O s 315 8.790475 14 O s 229 -8.533814 11 C px 231 -8.495416 11 C pz 287 -8.246332 13 N px Vector 115 Occ=0.000000D+00 E= 4.969150D-01 MO Center= 1.0D-01, 1.9D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.922021 9 C s 140 -19.081690 6 C s 72 13.126953 3 C s 43 -11.397489 2 C s 68 -8.942227 3 C s 228 -8.028058 11 C s 315 -7.890752 14 O s 192 6.166965 9 C pz 44 5.954100 2 C px 73 5.051668 3 C px Vector 116 Occ=0.000000D+00 E= 5.017870D-01 MO Center= -5.4D-01, 3.2D-02, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 11.090813 15 O s 224 -7.219299 11 C s 287 6.328938 13 N px 286 -6.244075 13 N s 315 -5.300815 14 O s 69 4.705838 3 C px 228 4.460921 11 C s 136 -4.271770 6 C s 43 4.189598 2 C s 14 -3.721573 1 O s Vector 117 Occ=0.000000D+00 E= 5.122948D-01 MO Center= -3.8D-01, 1.2D+00, 4.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 8.972833 6 C s 43 -6.530630 2 C s 228 -6.192940 11 C s 97 5.858997 4 C s 189 5.671089 9 C s 224 -5.500742 11 C s 72 5.323616 3 C s 39 4.725988 2 C s 185 -4.667597 9 C s 315 4.287582 14 O s Vector 118 Occ=0.000000D+00 E= 5.207789D-01 MO Center= 1.2D-01, 9.7D-02, 5.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.808127 9 C s 43 -10.503802 2 C s 72 9.708269 3 C s 228 -9.291251 11 C s 224 7.807930 11 C s 97 7.201648 4 C s 344 7.039405 15 O s 315 -6.592722 14 O s 68 -6.032338 3 C s 140 -5.393461 6 C s Vector 119 Occ=0.000000D+00 E= 5.314443D-01 MO Center= 8.2D-01, 3.3D-01, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.854906 9 C s 382 4.209825 18 H s 14 -3.876280 1 O s 72 3.890440 3 C s 41 -2.886571 2 C py 226 -2.744518 11 C py 185 2.717033 9 C s 228 -2.706341 11 C s 191 -2.559342 9 C py 68 -2.543413 3 C s Vector 120 Occ=0.000000D+00 E= 5.414068D-01 MO Center= -7.6D-01, 1.2D+00, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 22.633349 6 C s 228 -12.136891 11 C s 190 9.491962 9 C px 136 -9.094504 6 C s 43 -7.538217 2 C s 231 6.524005 11 C pz 97 6.224116 4 C s 230 -5.176347 11 C py 191 -4.302943 9 C py 185 3.838502 9 C s Vector 121 Occ=0.000000D+00 E= 5.502694D-01 MO Center= 4.7D-01, 2.1D-02, 6.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -8.393979 9 C s 140 8.028399 6 C s 43 5.900931 2 C s 344 -5.451786 15 O s 44 -5.113181 2 C px 72 -4.766124 3 C s 192 -4.703417 9 C pz 228 4.666562 11 C s 185 4.611550 9 C s 287 -4.190518 13 N px Vector 122 Occ=0.000000D+00 E= 5.528313D-01 MO Center= -8.3D-02, 7.9D-01, 1.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 14.005935 11 C s 189 -13.483420 9 C s 43 13.080675 2 C s 72 -10.819138 3 C s 39 7.747146 2 C s 136 7.063161 6 C s 140 -5.852453 6 C s 191 5.674989 9 C py 190 -4.991867 9 C px 231 -4.792112 11 C pz Vector 123 Occ=0.000000D+00 E= 5.599985D-01 MO Center= -6.6D-01, -1.0D+00, 1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 14.399985 13 N s 97 -12.756279 4 C s 140 -11.849607 6 C s 189 9.166521 9 C s 282 5.369761 13 N s 289 4.358538 13 N pz 73 3.976674 3 C px 344 -3.904155 15 O s 75 3.435051 3 C pz 100 3.451309 4 C pz Vector 124 Occ=0.000000D+00 E= 5.691435D-01 MO Center= 1.9D-01, 1.2D+00, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 35.857937 6 C s 189 -32.493355 9 C s 72 -17.331446 3 C s 43 9.963180 2 C s 44 -9.832896 2 C px 224 8.934064 11 C s 190 7.828801 9 C px 136 7.689886 6 C s 286 7.458169 13 N s 39 -7.159648 2 C s Vector 125 Occ=0.000000D+00 E= 5.717875D-01 MO Center= -1.2D-01, 4.4D-01, 1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.435241 2 C s 185 6.045444 9 C s 68 -5.674978 3 C s 97 -5.423394 4 C s 228 -4.738129 11 C s 43 -4.703904 2 C s 229 3.825925 11 C px 75 -3.422013 3 C pz 289 2.953557 13 N pz 373 2.834464 17 H s Vector 126 Occ=0.000000D+00 E= 5.798402D-01 MO Center= -4.9D-02, 8.6D-02, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.969114 9 C s 72 11.704812 3 C s 286 -8.363448 13 N s 43 -8.303141 2 C s 224 -8.042249 11 C s 344 7.813048 15 O s 140 -7.239173 6 C s 228 -6.113751 11 C s 287 5.505720 13 N px 315 -5.289429 14 O s Vector 127 Occ=0.000000D+00 E= 6.051369D-01 MO Center= -1.6D-01, 2.3D-01, 6.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.680376 9 C s 43 -5.225104 2 C s 228 -5.071801 11 C s 39 -4.810770 2 C s 72 4.325955 3 C s 140 2.415610 6 C s 68 -2.334610 3 C s 191 -2.317950 9 C py 344 -2.170178 15 O s 45 2.147187 2 C py Vector 128 Occ=0.000000D+00 E= 6.066444D-01 MO Center= -6.3D-02, 4.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -12.152914 9 C s 228 12.163966 11 C s 43 12.047794 2 C s 72 -8.442898 3 C s 229 -5.699037 11 C px 39 -5.646366 2 C s 73 -4.763464 3 C px 230 4.516145 11 C py 192 -4.424836 9 C pz 287 -4.438657 13 N px Vector 129 Occ=0.000000D+00 E= 6.182505D-01 MO Center= 2.7D-01, 5.6D-01, -4.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.490118 2 C s 228 -6.799404 11 C s 43 -6.280229 2 C s 229 5.783801 11 C px 68 -5.749495 3 C s 207 4.620897 10 H s 230 -4.014988 11 C py 75 -3.411619 3 C pz 362 3.319084 16 H s 72 3.251015 3 C s Vector 130 Occ=0.000000D+00 E= 6.353543D-01 MO Center= -1.8D-01, 1.1D+00, 2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.781281 9 C s 43 -7.442801 2 C s 228 -6.750423 11 C s 72 6.479788 3 C s 68 -4.709729 3 C s 75 -4.124174 3 C pz 39 4.023209 2 C s 224 -4.026915 11 C s 140 -3.389740 6 C s 97 -3.340068 4 C s Vector 131 Occ=0.000000D+00 E= 6.437842D-01 MO Center= -5.9D-03, 3.8D-01, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.589187 6 C s 224 10.092431 11 C s 97 7.396578 4 C s 189 -5.671425 9 C s 190 5.554072 9 C px 40 3.890860 2 C px 39 -3.574948 2 C s 191 -3.220158 9 C py 286 -3.154182 13 N s 289 -3.157489 13 N pz Vector 132 Occ=0.000000D+00 E= 6.495953D-01 MO Center= 4.0D-01, 8.7D-01, 2.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 23.395151 9 C s 224 -15.287189 11 C s 43 -13.791619 2 C s 140 -12.839822 6 C s 72 12.588135 3 C s 228 -11.777671 11 C s 68 -9.582828 3 C s 73 7.357720 3 C px 75 -6.499043 3 C pz 39 6.272766 2 C s Vector 133 Occ=0.000000D+00 E= 6.517461D-01 MO Center= -1.0D+00, -1.2D+00, 8.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.771135 13 N s 75 -8.338640 3 C pz 104 8.077788 4 C pz 102 -7.472220 4 C px 103 -6.552739 4 C py 74 6.428166 3 C py 119 -6.303008 5 H s 120 -6.245595 5 H s 315 -6.160899 14 O s 185 -6.040374 9 C s Vector 134 Occ=0.000000D+00 E= 6.708954D-01 MO Center= -2.3D-01, 1.5D-01, 4.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 25.185900 6 C s 224 -14.887213 11 C s 189 -12.509203 9 C s 39 11.585159 2 C s 185 11.230435 9 C s 190 7.345053 9 C px 231 6.567532 11 C pz 97 5.909826 4 C s 45 -5.288452 2 C py 102 -5.261277 4 C px Vector 135 Occ=0.000000D+00 E= 6.790935D-01 MO Center= 3.2D-01, 1.6D-01, 6.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.112643 2 C s 185 -9.203184 9 C s 224 -8.789094 11 C s 68 -6.984766 3 C s 286 -7.007642 13 N s 140 -6.744453 6 C s 136 6.489924 6 C s 315 5.430610 14 O s 102 4.955700 4 C px 226 3.787282 11 C py Vector 136 Occ=0.000000D+00 E= 6.853120D-01 MO Center= 4.1D-02, 3.6D-01, 6.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.424311 6 C s 68 -12.687475 3 C s 228 -11.787535 11 C s 97 9.225779 4 C s 43 -8.431282 2 C s 190 7.496009 9 C px 191 -5.093663 9 C py 231 5.110541 11 C pz 224 4.775313 11 C s 136 -4.275558 6 C s Vector 137 Occ=0.000000D+00 E= 6.874803D-01 MO Center= -4.3D-01, 2.0D+00, -2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 13.509035 9 C pz 140 -10.826329 6 C s 143 -9.621067 6 C pz 208 7.377191 10 H s 207 7.017110 10 H s 169 6.164693 8 H s 168 5.906867 8 H s 159 -5.832476 7 H s 142 5.463117 6 C py 43 -4.889494 2 C s Vector 138 Occ=0.000000D+00 E= 6.976117D-01 MO Center= -1.5D-01, 3.7D-01, 1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 5.238231 14 O s 68 5.203566 3 C s 97 -4.893863 4 C s 286 -4.660344 13 N s 225 4.291398 11 C px 69 -4.148888 3 C px 257 -4.002632 12 O s 39 3.955800 2 C s 100 -3.963515 4 C pz 75 -3.716016 3 C pz Vector 139 Occ=0.000000D+00 E= 7.129155D-01 MO Center= -3.0D-01, 7.2D-01, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.306926 9 C s 228 -13.685762 11 C s 43 -13.617197 2 C s 136 -11.507962 6 C s 97 -9.560458 4 C s 72 9.391015 3 C s 186 -5.554420 9 C px 68 4.612697 3 C s 230 -4.308125 11 C py 45 4.240435 2 C py Vector 140 Occ=0.000000D+00 E= 7.292230D-01 MO Center= -3.8D-01, -4.3D-01, -3.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.800801 13 N s 68 11.089145 3 C s 189 -9.608069 9 C s 140 8.706962 6 C s 282 -8.429952 13 N s 75 7.813776 3 C pz 97 -7.372429 4 C s 72 -6.850947 3 C s 43 5.586855 2 C s 287 4.737735 13 N px Vector 141 Occ=0.000000D+00 E= 7.420772D-01 MO Center= -4.1D-01, -2.6D-01, 3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.306343 6 C s 39 -6.262455 2 C s 68 5.143477 3 C s 136 -4.388703 6 C s 189 -4.197358 9 C s 315 4.118131 14 O s 40 3.736555 2 C px 224 3.386506 11 C s 287 -2.991717 13 N px 190 2.838665 9 C px Vector 142 Occ=0.000000D+00 E= 7.490413D-01 MO Center= -3.5D-01, 1.5D-01, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.884234 9 C s 97 -7.376479 4 C s 43 -7.105288 2 C s 185 6.984043 9 C s 228 -6.897450 11 C s 39 -6.732227 2 C s 136 -5.713863 6 C s 72 5.301910 3 C s 282 -5.290086 13 N s 286 3.958966 13 N s Vector 143 Occ=0.000000D+00 E= 7.599444D-01 MO Center= -1.6D-01, -8.6D-02, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.741083 9 C s 97 12.742264 4 C s 43 -10.451550 2 C s 72 10.157322 3 C s 68 -9.577792 3 C s 228 -8.918173 11 C s 136 -7.297867 6 C s 286 -6.375317 13 N s 69 5.638261 3 C px 185 5.481387 9 C s Vector 144 Occ=0.000000D+00 E= 7.647296D-01 MO Center= -1.2D-01, -4.6D-01, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.889104 2 C s 282 5.605881 13 N s 228 4.272193 11 C s 140 -3.904570 6 C s 43 3.866060 2 C s 14 -3.713599 1 O s 224 -3.507300 11 C s 97 -3.196149 4 C s 40 2.861365 2 C px 136 -2.729287 6 C s Vector 145 Occ=0.000000D+00 E= 7.775672D-01 MO Center= 6.6D-02, 1.7D-01, 6.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.524630 9 C s 97 9.447502 4 C s 69 7.067065 3 C px 140 -6.909201 6 C s 72 6.277121 3 C s 39 -6.094730 2 C s 40 5.430761 2 C px 43 -5.441757 2 C s 286 -5.273908 13 N s 70 4.096150 3 C py Vector 146 Occ=0.000000D+00 E= 8.090755D-01 MO Center= -4.0D-02, 3.7D-01, 3.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 8.866430 11 C s 41 -5.289245 2 C py 39 -4.703476 2 C s 226 -3.971984 11 C py 69 -3.221670 3 C px 42 2.729761 2 C pz 227 2.680277 11 C pz 40 -1.956614 2 C px 70 -1.766590 3 C py 102 -1.528305 4 C px Vector 147 Occ=0.000000D+00 E= 8.304705D-01 MO Center= -3.0D-01, 2.5D-01, -3.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.245977 13 N s 226 5.928425 11 C py 140 5.600590 6 C s 189 -5.548940 9 C s 41 5.318794 2 C py 227 -4.838208 11 C pz 72 -4.423319 3 C s 224 -4.435696 11 C s 136 -3.867336 6 C s 68 3.796092 3 C s Vector 148 Occ=0.000000D+00 E= 8.559029D-01 MO Center= 3.0D-01, 3.3D-01, 2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.183343 9 C s 140 -7.025108 6 C s 68 -6.455572 3 C s 286 -4.646239 13 N s 41 -4.279280 2 C py 228 4.252869 11 C s 282 -4.210612 13 N s 69 -4.083317 3 C px 190 -4.062377 9 C px 40 -3.956646 2 C px Vector 149 Occ=0.000000D+00 E= 8.689355D-01 MO Center= 6.9D-02, 2.6D-01, -3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 12.080552 11 C s 228 10.626214 11 C s 97 -9.127489 4 C s 43 8.820737 2 C s 140 -8.652942 6 C s 257 -7.372885 12 O s 189 -7.204489 9 C s 72 -6.303164 3 C s 39 -5.249788 2 C s 225 4.893124 11 C px Vector 150 Occ=0.000000D+00 E= 8.780004D-01 MO Center= 2.3D-01, -4.7D-01, 5.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.028605 13 N s 189 -6.240183 9 C s 228 6.138403 11 C s 43 5.889299 2 C s 97 -5.830898 4 C s 39 -5.778313 2 C s 185 5.668813 9 C s 72 -5.181333 3 C s 68 4.046107 3 C s 225 3.928342 11 C px Vector 151 Occ=0.000000D+00 E= 8.897655D-01 MO Center= 3.0D-01, 3.9D-01, 4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.083254 9 C s 43 -10.820992 2 C s 228 -10.556443 11 C s 72 9.578991 3 C s 140 -9.009026 6 C s 286 8.631490 13 N s 97 -7.386724 4 C s 68 7.040777 3 C s 192 5.483971 9 C pz 14 -4.856984 1 O s Vector 152 Occ=0.000000D+00 E= 8.935099D-01 MO Center= -4.0D-01, -1.9D-02, 1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.277231 13 N s 189 7.993528 9 C s 140 -5.186358 6 C s 228 -4.852048 11 C s 43 -4.683316 2 C s 315 -4.553338 14 O s 39 4.097101 2 C s 136 -3.978837 6 C s 344 -3.576474 15 O s 72 3.421533 3 C s Vector 153 Occ=0.000000D+00 E= 9.045185D-01 MO Center= -1.1D-01, 4.8D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 8.857841 13 N s 224 6.327895 11 C s 189 5.271433 9 C s 14 -5.034539 1 O s 228 -4.559408 11 C s 188 -4.221818 9 C pz 68 4.005137 3 C s 185 -3.929934 9 C s 136 3.754691 6 C s 43 -3.705442 2 C s Vector 154 Occ=0.000000D+00 E= 9.180489D-01 MO Center= -1.1D-02, 5.8D-02, -8.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.551930 3 C s 224 -8.527996 11 C s 40 8.473697 2 C px 226 8.303928 11 C py 41 7.655051 2 C py 227 -6.671777 11 C pz 69 5.267865 3 C px 39 4.728651 2 C s 225 -4.013036 11 C px 185 -3.986816 9 C s Vector 155 Occ=0.000000D+00 E= 9.344783D-01 MO Center= -5.2D-01, -4.0D-01, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.133272 9 C s 286 -9.738571 13 N s 140 -7.844538 6 C s 72 7.615727 3 C s 315 7.431438 14 O s 97 -6.813643 4 C s 43 -5.796049 2 C s 224 4.525330 11 C s 185 -4.377843 9 C s 228 -3.733474 11 C s Vector 156 Occ=0.000000D+00 E= 9.619945D-01 MO Center= -1.5D-01, 2.5D-01, 3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.050359 9 C s 39 -5.945753 2 C s 43 -4.945643 2 C s 140 -4.472977 6 C s 72 4.290198 3 C s 136 -4.050983 6 C s 228 -4.018294 11 C s 68 3.148614 3 C s 40 3.069526 2 C px 185 2.568310 9 C s Vector 157 Occ=0.000000D+00 E= 9.687568D-01 MO Center= 3.4D-01, 6.6D-01, 5.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.829845 4 C s 39 6.658569 2 C s 71 5.457311 3 C pz 185 -4.534659 9 C s 224 -3.945663 11 C s 42 -3.885482 2 C pz 282 -3.619468 13 N s 41 3.473692 2 C py 226 3.226049 11 C py 136 2.820554 6 C s Vector 158 Occ=0.000000D+00 E= 9.779762D-01 MO Center= 1.8D-01, 2.4D-01, 2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -15.545277 9 C s 39 15.158571 2 C s 43 10.873131 2 C s 72 -9.799908 3 C s 228 9.060277 11 C s 140 8.381408 6 C s 45 -4.748649 2 C py 226 4.396500 11 C py 14 -4.054761 1 O s 230 3.773144 11 C py Vector 159 Occ=0.000000D+00 E= 1.000964D+00 MO Center= 1.8D-01, -3.6D-03, 3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 10.700801 6 C s 185 -8.966960 9 C s 68 6.695217 3 C s 228 -5.663547 11 C s 40 5.603817 2 C px 225 -4.982305 11 C px 227 -4.914320 11 C pz 226 4.776281 11 C py 41 4.457576 2 C py 190 4.316570 9 C px Vector 160 Occ=0.000000D+00 E= 1.013445D+00 MO Center= -3.3D-01, 5.7D-01, 8.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -7.645483 13 N s 185 7.026953 9 C s 315 6.181592 14 O s 68 -4.406114 3 C s 40 -3.608716 2 C px 39 -2.860745 2 C s 287 -2.867875 13 N px 140 2.810703 6 C s 288 -2.761047 13 N py 225 2.422411 11 C px Vector 161 Occ=0.000000D+00 E= 1.016951D+00 MO Center= 2.4D-02, 2.8D-01, 3.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.420967 6 C s 228 -6.948707 11 C s 230 -4.954892 11 C py 190 4.909210 9 C px 226 -4.698042 11 C py 10 4.654421 1 O s 43 -4.324358 2 C s 231 4.124554 11 C pz 257 3.967606 12 O s 41 -3.716939 2 C py Vector 162 Occ=0.000000D+00 E= 1.046106D+00 MO Center= 2.8D-01, -4.3D-03, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.701472 11 C s 257 -8.454095 12 O s 140 -7.677792 6 C s 43 6.734426 2 C s 185 6.119017 9 C s 225 5.494617 11 C px 230 5.385540 11 C py 39 5.074707 2 C s 286 -4.394757 13 N s 100 -3.832582 4 C pz Vector 163 Occ=0.000000D+00 E= 1.051356D+00 MO Center= 4.8D-01, -1.2D-01, 4.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.059040 3 C s 189 -9.482456 9 C s 40 9.284041 2 C px 72 -6.860624 3 C s 140 6.543450 6 C s 41 6.278066 2 C py 286 6.283467 13 N s 43 5.932372 2 C s 69 5.880476 3 C px 185 -5.793494 9 C s Vector 164 Occ=0.000000D+00 E= 1.061990D+00 MO Center= -2.0D-01, 1.1D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 -4.730831 13 N s 14 4.396677 1 O s 140 4.296422 6 C s 189 -3.785164 9 C s 68 2.966243 3 C s 226 2.913692 11 C py 41 2.578894 2 C py 44 -2.541520 2 C px 185 -2.242935 9 C s 46 -2.132702 2 C pz Vector 165 Occ=0.000000D+00 E= 1.077910D+00 MO Center= 8.8D-01, 5.4D-01, 1.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.172119 6 C s 257 8.222307 12 O s 68 7.303220 3 C s 189 -6.593066 9 C s 253 -6.076585 12 O s 230 -4.396667 11 C py 190 4.086057 9 C px 97 -3.559968 4 C s 228 -3.499120 11 C s 98 -3.405201 4 C px Vector 166 Occ=0.000000D+00 E= 1.091138D+00 MO Center= -5.3D-01, -3.9D-01, -6.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.126927 15 O s 97 -4.631482 4 C s 315 4.101332 14 O s 136 3.903763 6 C s 286 -3.808687 13 N s 68 -3.465847 3 C s 43 -3.056512 2 C s 282 -2.924145 13 N s 228 -2.600145 11 C s 229 2.571959 11 C px Vector 167 Occ=0.000000D+00 E= 1.099194D+00 MO Center= -1.5D+00, -8.9D-01, -1.2D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.595189 3 C s 140 -4.470611 6 C s 224 -3.517097 11 C s 228 2.976207 11 C s 40 2.899356 2 C px 231 -2.776626 11 C pz 190 -2.541869 9 C px 43 2.437496 2 C s 229 -2.328801 11 C px 230 2.155372 11 C py Vector 168 Occ=0.000000D+00 E= 1.104079D+00 MO Center= 5.7D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -8.259847 6 C s 39 8.039707 2 C s 224 -6.399419 11 C s 185 6.026354 9 C s 229 -5.670070 11 C px 68 -5.549051 3 C s 136 -5.498261 6 C s 228 4.521089 11 C s 43 4.023671 2 C s 44 3.879419 2 C px Vector 169 Occ=0.000000D+00 E= 1.104815D+00 MO Center= 7.1D-02, 2.1D-03, 5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.169778 2 C s 68 -5.558585 3 C s 224 4.785904 11 C s 189 4.211371 9 C s 72 3.979871 3 C s 228 -3.968519 11 C s 43 -3.867809 2 C s 286 -3.094656 13 N s 282 -3.037015 13 N s 315 2.684322 14 O s Vector 170 Occ=0.000000D+00 E= 1.114167D+00 MO Center= -8.7D-01, -2.6D-01, -3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 6.968950 11 C s 68 6.257006 3 C s 43 5.738438 2 C s 189 -5.492987 9 C s 344 4.965930 15 O s 10 -4.676854 1 O s 72 -4.231567 3 C s 224 4.232526 11 C s 286 -4.069320 13 N s 140 -4.009749 6 C s Vector 171 Occ=0.000000D+00 E= 1.120021D+00 MO Center= 2.5D-01, 4.7D-01, 3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.419367 3 C s 39 -7.066210 2 C s 40 4.895469 2 C px 69 4.146764 3 C px 189 -3.415709 9 C s 344 3.337260 15 O s 228 3.213775 11 C s 41 2.998110 2 C py 70 2.864968 3 C py 43 2.614814 2 C s Vector 172 Occ=0.000000D+00 E= 1.126940D+00 MO Center= 1.8D-01, -1.5D-01, -1.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.590531 15 O s 228 6.411821 11 C s 286 -6.169122 13 N s 43 5.776412 2 C s 189 -5.202242 9 C s 39 -4.880504 2 C s 282 -4.669982 13 N s 68 4.427232 3 C s 229 -4.109235 11 C px 14 -3.750747 1 O s Vector 173 Occ=0.000000D+00 E= 1.131798D+00 MO Center= 3.8D-01, -1.0D-03, 7.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 14.450937 9 C s 72 9.777863 3 C s 43 -9.269906 2 C s 228 -8.613393 11 C s 286 -6.819827 13 N s 185 -6.669592 9 C s 44 5.856849 2 C px 282 -4.328770 13 N s 140 -4.241197 6 C s 225 -3.586918 11 C px Vector 174 Occ=0.000000D+00 E= 1.147457D+00 MO Center= 4.8D-01, 2.4D-01, 3.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.337759 2 C s 68 -6.934041 3 C s 228 6.132144 11 C s 224 -6.077904 11 C s 43 6.037974 2 C s 189 -5.408128 9 C s 72 -4.934091 3 C s 282 -4.730303 13 N s 40 -4.640690 2 C px 97 3.704037 4 C s Vector 175 Occ=0.000000D+00 E= 1.162719D+00 MO Center= 1.6D-01, -1.8D-01, 3.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.025311 9 C s 224 -8.865703 11 C s 43 -8.585820 2 C s 344 8.044144 15 O s 228 -7.717717 11 C s 72 7.641290 3 C s 315 -5.338349 14 O s 287 4.392526 13 N px 68 -4.193978 3 C s 283 4.076345 13 N px Vector 176 Occ=0.000000D+00 E= 1.164237D+00 MO Center= -5.2D-01, -1.7D-01, -8.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.836934 9 C s 344 -10.670318 15 O s 140 -9.676703 6 C s 286 8.869156 13 N s 43 -7.748983 2 C s 72 7.568695 3 C s 228 -7.281669 11 C s 311 6.363213 14 O s 287 -6.035321 13 N px 283 -5.005952 13 N px Vector 177 Occ=0.000000D+00 E= 1.175581D+00 MO Center= -1.4D-01, -6.7D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.736934 6 C s 189 -4.311192 9 C s 97 4.201005 4 C s 185 -3.771051 9 C s 286 3.314362 13 N s 282 3.229904 13 N s 72 -3.011935 3 C s 136 2.986221 6 C s 224 2.947415 11 C s 289 -2.878949 13 N pz Vector 178 Occ=0.000000D+00 E= 1.192865D+00 MO Center= 8.9D-01, 3.3D-01, 3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.209193 9 C s 43 -16.426046 2 C s 228 -16.447513 11 C s 72 13.288674 3 C s 224 10.232102 11 C s 231 5.238766 11 C pz 229 5.084568 11 C px 68 -4.515970 3 C s 253 -4.317535 12 O s 41 -3.701664 2 C py Vector 179 Occ=0.000000D+00 E= 1.197555D+00 MO Center= 2.2D-01, 2.1D-01, 1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.828805 3 C s 10 -6.214403 1 O s 225 -6.237371 11 C px 185 -5.618270 9 C s 40 5.535242 2 C px 42 5.442281 2 C pz 97 -5.331902 4 C s 224 4.754756 11 C s 41 -4.353547 2 C py 44 4.192409 2 C px Vector 180 Occ=0.000000D+00 E= 1.202071D+00 MO Center= 1.4D-01, -8.8D-03, 5.3D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.400004 11 C s 68 6.353374 3 C s 40 5.447658 2 C px 69 4.809695 3 C px 41 4.585233 2 C py 286 4.212979 13 N s 226 3.705424 11 C py 227 -3.450772 11 C pz 344 -3.009307 15 O s 136 -2.877052 6 C s Vector 181 Occ=0.000000D+00 E= 1.212057D+00 MO Center= 5.5D-02, 4.8D-01, -4.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 10.344228 14 O s 287 -5.871782 13 N px 228 5.330946 11 C s 286 -5.271969 13 N s 283 -4.933415 13 N px 186 4.397575 9 C px 43 4.097128 2 C s 189 -3.952266 9 C s 344 -3.859304 15 O s 288 -3.828213 13 N py Vector 182 Occ=0.000000D+00 E= 1.225378D+00 MO Center= -2.0D-01, -7.6D-02, -5.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.235445 13 N s 315 -7.126131 14 O s 185 5.470238 9 C s 344 -5.022392 15 O s 140 4.311612 6 C s 311 4.255945 14 O s 189 -4.162180 9 C s 68 -3.530347 3 C s 289 -3.327023 13 N pz 226 -3.119794 11 C py Vector 183 Occ=0.000000D+00 E= 1.238227D+00 MO Center= -4.4D-01, -2.8D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.770188 9 C s 224 -9.483431 11 C s 140 -9.103862 6 C s 344 -7.163202 15 O s 72 6.650248 3 C s 43 -6.215274 2 C s 225 5.477948 11 C px 228 -5.082132 11 C s 185 4.993636 9 C s 286 5.013844 13 N s Vector 184 Occ=0.000000D+00 E= 1.252343D+00 MO Center= -1.1D-02, -1.4D-01, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 12.934046 14 O s 189 -8.202629 9 C s 286 -7.530962 13 N s 253 7.129008 12 O s 287 -7.138444 13 N px 68 6.903526 3 C s 344 -5.701980 15 O s 311 -5.252351 14 O s 43 4.647367 2 C s 228 4.551438 11 C s Vector 185 Occ=0.000000D+00 E= 1.261573D+00 MO Center= -4.1D-01, -3.1D-01, -7.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -12.413661 14 O s 189 11.382635 9 C s 97 -10.320402 4 C s 228 -8.093021 11 C s 344 8.024934 15 O s 43 -7.951803 2 C s 68 7.787437 3 C s 287 7.663550 13 N px 39 -7.057451 2 C s 72 7.032311 3 C s Vector 186 Occ=0.000000D+00 E= 1.270600D+00 MO Center= -1.5D-01, -1.1D-02, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.487543 2 C s 68 -7.578646 3 C s 69 -6.248688 3 C px 140 5.025935 6 C s 70 -4.020755 3 C py 311 3.837223 14 O s 229 3.670043 11 C px 315 -3.605201 14 O s 189 -3.489568 9 C s 344 3.475735 15 O s Vector 187 Occ=0.000000D+00 E= 1.282791D+00 MO Center= -8.8D-02, 1.8D-01, 2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.206331 2 C s 97 -7.925954 4 C s 189 -7.528371 9 C s 68 6.084027 3 C s 43 5.564674 2 C s 228 4.758067 11 C s 72 -4.146683 3 C s 344 4.100828 15 O s 69 -4.039126 3 C px 98 -3.973954 4 C px Vector 188 Occ=0.000000D+00 E= 1.302068D+00 MO Center= 4.7D-02, 3.5D-02, 3.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.030933 9 C s 72 6.695813 3 C s 43 -6.554559 2 C s 286 -6.184235 13 N s 136 -5.942640 6 C s 228 -5.176874 11 C s 39 5.003014 2 C s 253 4.866033 12 O s 68 -4.542083 3 C s 140 -4.372369 6 C s Vector 189 Occ=0.000000D+00 E= 1.310494D+00 MO Center= 9.4D-02, 8.6D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.723991 6 C s 39 9.258295 2 C s 97 -8.984759 4 C s 189 -8.435181 9 C s 68 8.232158 3 C s 286 8.069219 13 N s 136 -7.007363 6 C s 226 5.352021 11 C py 344 -5.336118 15 O s 340 5.059559 15 O s Vector 190 Occ=0.000000D+00 E= 1.319459D+00 MO Center= -2.8D-01, -3.8D-01, -3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -8.837004 15 O s 286 8.577405 13 N s 340 7.210119 15 O s 185 -6.093116 9 C s 69 -5.415468 3 C px 39 5.333431 2 C s 311 -5.006068 14 O s 283 4.946854 13 N px 287 -4.664582 13 N px 40 -4.534572 2 C px Vector 191 Occ=0.000000D+00 E= 1.323025D+00 MO Center= -1.2D-01, -5.4D-02, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.591857 3 C s 344 8.094932 15 O s 140 6.430724 6 C s 340 -6.117127 15 O s 189 -5.802929 9 C s 286 -5.640069 13 N s 253 -5.232235 12 O s 185 -5.009542 9 C s 97 4.704850 4 C s 64 -4.418785 3 C s Vector 192 Occ=0.000000D+00 E= 1.336495D+00 MO Center= 2.8D-01, 3.5D-01, 2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -12.571775 11 C s 189 12.359946 9 C s 140 -7.931498 6 C s 72 7.293891 3 C s 68 6.968652 3 C s 43 -5.484799 2 C s 311 -4.719789 14 O s 97 4.649345 4 C s 44 4.564039 2 C px 69 4.423734 3 C px Vector 193 Occ=0.000000D+00 E= 1.358645D+00 MO Center= -6.2D-01, -3.5D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.810966 11 C s 97 -6.935078 4 C s 189 -6.542832 9 C s 286 6.321760 13 N s 41 -6.083370 2 C py 344 -6.108302 15 O s 340 6.037205 15 O s 72 -4.745754 3 C s 282 -4.747167 13 N s 140 3.988122 6 C s Vector 194 Occ=0.000000D+00 E= 1.367973D+00 MO Center= -3.8D-01, -3.0D-02, -2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.062754 9 C s 39 8.329879 2 C s 228 -7.552232 11 C s 43 -7.097708 2 C s 136 -6.751308 6 C s 69 -6.675966 3 C px 72 6.282146 3 C s 68 -5.002561 3 C s 40 -4.859029 2 C px 100 -4.213263 4 C pz Vector 195 Occ=0.000000D+00 E= 1.369598D+00 MO Center= -7.4D-02, 3.4D-01, 1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 18.925563 11 C s 185 -11.138858 9 C s 39 -8.933553 2 C s 225 -7.419913 11 C px 68 5.672176 3 C s 136 -5.322162 6 C s 253 4.804325 12 O s 220 -4.184383 11 C s 43 -4.126668 2 C s 40 4.018959 2 C px Vector 196 Occ=0.000000D+00 E= 1.384953D+00 MO Center= -5.4D-01, 2.1D-01, -1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 14.677041 6 C s 224 -10.696745 11 C s 185 -6.744064 9 C s 186 5.263023 9 C px 68 4.799306 3 C s 140 -4.561777 6 C s 41 3.989178 2 C py 137 3.783075 6 C px 311 3.659820 14 O s 132 -3.612082 6 C s Vector 197 Occ=0.000000D+00 E= 1.392130D+00 MO Center= 4.6D-01, 1.2D-01, 4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.997613 9 C s 136 -8.757235 6 C s 97 -8.397954 4 C s 228 -6.924076 11 C s 43 -6.775468 2 C s 72 6.022302 3 C s 185 5.423122 9 C s 286 5.246323 13 N s 68 4.899414 3 C s 69 -4.353683 3 C px Vector 198 Occ=0.000000D+00 E= 1.403123D+00 MO Center= -1.2D-02, 2.2D-01, 2.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.507677 4 C s 39 -11.821456 2 C s 286 -8.318339 13 N s 140 7.992146 6 C s 69 4.918994 3 C px 224 4.738118 11 C s 344 4.678755 15 O s 10 -4.353020 1 O s 190 4.189352 9 C px 40 3.677191 2 C px Vector 199 Occ=0.000000D+00 E= 1.424836D+00 MO Center= 3.3D-01, 3.3D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.187025 2 C s 224 -17.090031 11 C s 68 -14.901334 3 C s 97 10.844041 4 C s 286 -9.646217 13 N s 140 -8.772490 6 C s 189 6.669159 9 C s 136 6.063868 6 C s 226 5.178570 11 C py 72 4.760424 3 C s Vector 200 Occ=0.000000D+00 E= 1.430296D+00 MO Center= 2.2D-01, 6.5D-01, 3.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.213084 9 C s 68 6.003961 3 C s 140 4.538139 6 C s 41 3.507476 2 C py 229 3.187137 11 C px 228 -3.071576 11 C s 224 -2.982096 11 C s 286 -2.755873 13 N s 43 -2.470055 2 C s 257 -2.255927 12 O s Vector 201 Occ=0.000000D+00 E= 1.432489D+00 MO Center= -4.7D-01, 4.2D-01, 7.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.173950 2 C s 68 -8.628156 3 C s 228 -4.815048 11 C s 43 -4.627298 2 C s 189 4.447133 9 C s 72 3.837483 3 C s 224 -2.670796 11 C s 35 -2.656457 2 C s 40 -2.586474 2 C px 192 2.521315 9 C pz Vector 202 Occ=0.000000D+00 E= 1.464964D+00 MO Center= -4.5D-01, 5.2D-01, 4.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.519296 9 C s 97 9.588126 4 C s 136 -8.807322 6 C s 40 5.940563 2 C px 140 5.557134 6 C s 224 -5.463003 11 C s 39 -5.150739 2 C s 189 -4.877538 9 C s 10 -4.766447 1 O s 181 -4.137946 9 C s Vector 203 Occ=0.000000D+00 E= 1.475827D+00 MO Center= -2.0D-01, 5.0D-01, 3.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.496902 4 C s 136 -8.592762 6 C s 185 7.571693 9 C s 68 -5.764608 3 C s 140 4.666869 6 C s 286 -4.222666 13 N s 98 3.992917 4 C px 189 -3.929006 9 C s 14 -3.818180 1 O s 39 3.690984 2 C s Vector 204 Occ=0.000000D+00 E= 1.479845D+00 MO Center= -1.1D-01, 7.6D-01, -2.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 13.837601 11 C s 97 12.614368 4 C s 39 -11.336467 2 C s 185 -9.834083 9 C s 68 -7.781377 3 C s 225 -6.443045 11 C px 69 4.757621 3 C px 253 4.481297 12 O s 40 4.298063 2 C px 98 3.990769 4 C px Vector 205 Occ=0.000000D+00 E= 1.488027D+00 MO Center= -7.3D-01, 1.2D+00, 6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.003315 4 C s 185 -4.900071 9 C s 189 4.666009 9 C s 168 3.836651 8 H s 69 3.804162 3 C px 72 3.801644 3 C s 40 3.453136 2 C px 39 -3.334671 2 C s 43 -3.245176 2 C s 167 3.216557 8 H s Vector 206 Occ=0.000000D+00 E= 1.499005D+00 MO Center= -1.8D-01, 9.3D-02, 3.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.073202 9 C s 39 11.588701 2 C s 224 -9.839012 11 C s 97 -8.809870 4 C s 140 -8.065266 6 C s 72 6.883733 3 C s 43 -6.476448 2 C s 136 -5.551720 6 C s 228 -5.357846 11 C s 68 -4.750011 3 C s Vector 207 Occ=0.000000D+00 E= 1.516761D+00 MO Center= -6.2D-01, -2.8D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -8.345755 6 C s 68 7.645954 3 C s 97 -7.070860 4 C s 185 -6.091905 9 C s 39 -5.860109 2 C s 224 5.466347 11 C s 228 4.819675 11 C s 102 4.020029 4 C px 119 3.561389 5 H s 231 -3.390987 11 C pz Vector 208 Occ=0.000000D+00 E= 1.535788D+00 MO Center= -8.0D-01, 1.5D+00, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.906650 9 C s 136 -9.689966 6 C s 39 5.959408 2 C s 140 -3.611743 6 C s 224 -3.442526 11 C s 188 2.754370 9 C pz 158 2.698443 7 H s 204 -2.527298 9 C dzz 157 2.472832 7 H s 253 2.401232 12 O s Vector 209 Occ=0.000000D+00 E= 1.540014D+00 MO Center= -3.8D-01, -7.6D-01, 1.3D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.030772 3 C s 97 -9.461144 4 C s 189 -9.096109 9 C s 228 9.115941 11 C s 43 8.890051 2 C s 75 6.978428 3 C pz 372 -5.749338 17 H s 136 5.307926 6 C s 72 -5.281222 3 C s 74 -4.454346 3 C py Vector 210 Occ=0.000000D+00 E= 1.553709D+00 MO Center= 1.4D-01, 1.4D+00, -5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 12.504361 9 C s 207 -6.428008 10 H s 192 -5.608288 9 C pz 136 -5.059545 6 C s 140 4.501314 6 C s 189 4.461496 9 C s 39 3.867642 2 C s 97 3.856842 4 C s 208 -3.639363 10 H s 286 -3.593939 13 N s Vector 211 Occ=0.000000D+00 E= 1.584922D+00 MO Center= 3.3D-02, -3.2D-01, 3.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -8.016573 9 C s 68 7.314750 3 C s 140 6.633708 6 C s 43 4.396701 2 C s 72 -4.256729 3 C s 282 -4.191020 13 N s 225 -3.840247 11 C px 75 3.462074 3 C pz 286 3.060026 13 N s 224 2.999841 11 C s Vector 212 Occ=0.000000D+00 E= 1.597947D+00 MO Center= 2.2D-01, 6.1D-01, 1.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.925328 3 C s 189 -9.657517 9 C s 40 8.576624 2 C px 225 -6.478169 11 C px 72 -6.263137 3 C s 43 5.866772 2 C s 185 -5.878480 9 C s 224 5.187351 11 C s 41 5.103930 2 C py 228 5.020717 11 C s Vector 213 Occ=0.000000D+00 E= 1.602046D+00 MO Center= -4.3D-01, 1.6D-01, -5.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.692441 3 C s 185 -6.123168 9 C s 140 5.602542 6 C s 226 5.555968 11 C py 227 -4.700422 11 C pz 189 -4.666812 9 C s 40 4.280886 2 C px 41 4.114940 2 C py 192 -3.573445 9 C pz 186 -3.410646 9 C px Vector 214 Occ=0.000000D+00 E= 1.644218D+00 MO Center= -9.7D-02, 7.4D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.840002 9 C s 39 -9.603198 2 C s 97 -8.746506 4 C s 136 -7.477572 6 C s 68 7.124500 3 C s 282 6.884728 13 N s 224 -6.646769 11 C s 189 5.212673 9 C s 140 -4.326424 6 C s 315 4.107469 14 O s Vector 215 Occ=0.000000D+00 E= 1.674544D+00 MO Center= 2.4D-01, 2.7D-01, -1.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.024342 9 C s 189 -8.040462 9 C s 140 5.732387 6 C s 72 -4.090786 3 C s 41 -3.970723 2 C py 226 -3.986621 11 C py 43 3.958783 2 C s 68 -3.393217 3 C s 228 2.935312 11 C s 199 -2.916288 9 C dxx Vector 216 Occ=0.000000D+00 E= 1.711392D+00 MO Center= -3.4D-01, -3.5D-01, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.424827 13 N s 285 6.704565 13 N pz 100 6.628933 4 C pz 97 -4.273483 4 C s 39 -3.939543 2 C s 69 3.939287 3 C px 40 3.345817 2 C px 140 2.508949 6 C s 315 2.375342 14 O s 70 2.257607 3 C py Vector 217 Occ=0.000000D+00 E= 1.740161D+00 MO Center= 4.5D-01, -4.9D-02, 4.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -10.664551 9 C s 39 10.389820 2 C s 140 8.149953 6 C s 72 -5.740058 3 C s 43 5.686221 2 C s 224 -5.273209 11 C s 228 3.908810 11 C s 97 3.579558 4 C s 282 -3.514671 13 N s 136 3.469416 6 C s Vector 218 Occ=0.000000D+00 E= 1.776261D+00 MO Center= -2.1D-01, -2.8D-01, -5.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.295576 9 C s 136 -5.621361 6 C s 181 -3.383342 9 C s 204 -2.994454 9 C dzz 68 2.772512 3 C s 253 2.360131 12 O s 189 -2.096359 9 C s 285 -2.080155 13 N pz 43 2.005312 2 C s 100 -1.994864 4 C pz Vector 219 Occ=0.000000D+00 E= 1.805281D+00 MO Center= 2.7D-01, -1.0D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.972910 2 C px 68 4.743048 3 C s 69 4.237712 3 C px 100 3.440298 4 C pz 41 3.169013 2 C py 185 -3.065815 9 C s 157 2.787349 7 H s 204 2.784253 9 C dzz 206 -2.722119 10 H s 225 -2.583721 11 C px Vector 220 Occ=0.000000D+00 E= 1.834276D+00 MO Center= -5.6D-01, -1.5D-01, -6.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.462646 2 C s 283 4.348908 13 N px 206 -3.346512 10 H s 311 -3.343363 14 O s 97 -3.108605 4 C s 157 3.120599 7 H s 340 2.832290 15 O s 69 -2.713524 3 C px 315 -2.724489 14 O s 152 -2.565649 6 C dxz Vector 221 Occ=0.000000D+00 E= 1.845948D+00 MO Center= 1.7D-01, -4.0D-01, 3.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 4.363083 9 C s 97 3.759759 4 C s 69 3.499685 3 C px 181 -3.270552 9 C s 100 3.210807 4 C pz 224 -3.175335 11 C s 35 -3.127183 2 C s 53 -3.027062 2 C dxx 220 3.025352 11 C s 68 -2.742895 3 C s Vector 222 Occ=0.000000D+00 E= 1.862183D+00 MO Center= -7.4D-01, -5.4D-01, -6.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.426258 11 C s 282 4.380624 13 N s 286 -4.354713 13 N s 206 -3.059554 10 H s 204 2.790820 9 C dzz 157 2.749730 7 H s 315 2.531871 14 O s 185 -2.427762 9 C s 201 -2.145397 9 C dxz 93 -2.100215 4 C s Vector 223 Occ=0.000000D+00 E= 1.893703D+00 MO Center= -5.1D-01, -4.3D-01, -2.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.312150 9 C s 282 6.257697 13 N s 68 -4.344179 3 C s 97 4.251109 4 C s 225 3.935866 11 C px 40 -3.702884 2 C px 189 -3.362254 9 C s 227 2.625653 11 C pz 206 -2.579581 10 H s 238 -2.451777 11 C dxx Vector 224 Occ=0.000000D+00 E= 1.905993D+00 MO Center= 8.0D-01, 5.1D-01, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.672523 6 C s 185 6.570776 9 C s 282 -4.465543 13 N s 40 -3.848863 2 C px 227 3.519483 11 C pz 41 -3.386431 2 C py 226 -3.168416 11 C py 167 -3.125606 8 H s 201 -3.025010 9 C dxz 189 -2.977295 9 C s Vector 225 Occ=0.000000D+00 E= 1.926579D+00 MO Center= -5.5D-01, -4.1D-01, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.495281 13 N s 185 -4.369619 9 C s 140 3.288304 6 C s 224 3.107540 11 C s 286 -2.404542 13 N s 278 -2.307414 13 N s 157 -2.284074 7 H s 189 -2.292515 9 C s 206 1.911640 10 H s 299 -1.853624 13 N dyy Vector 226 Occ=0.000000D+00 E= 1.947588D+00 MO Center= 2.7D-01, -4.3D-01, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 10.950895 13 N s 185 -5.569935 9 C s 40 4.906016 2 C px 64 4.358694 3 C s 93 -4.158758 4 C s 116 -4.142461 4 C dzz 286 -3.998261 13 N s 82 3.916984 3 C dxx 72 3.869627 3 C s 68 3.625956 3 C s Vector 227 Occ=0.000000D+00 E= 1.983496D+00 MO Center= -1.6D-01, 1.2D+00, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.718428 6 C dzz 282 6.564725 13 N s 132 6.291992 6 C s 167 -5.992662 8 H s 140 5.011423 6 C s 189 -4.571354 9 C s 199 -4.554677 9 C dxx 181 -4.452296 9 C s 200 4.095104 9 C dxy 204 -3.736344 9 C dzz Vector 228 Occ=0.000000D+00 E= 2.014536D+00 MO Center= 4.8D-01, 1.3D-01, 4.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.166881 10 H s 204 3.968400 9 C dzz 97 -3.496983 4 C s 40 -3.226021 2 C px 157 3.105710 7 H s 87 -2.934529 3 C dzz 69 -2.725009 3 C px 39 2.689082 2 C s 118 -2.588931 5 H s 152 -2.511124 6 C dxz Vector 229 Occ=0.000000D+00 E= 2.045822D+00 MO Center= 4.0D-01, -1.5D-01, 5.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.556495 9 C s 43 -4.433551 2 C s 72 4.417651 3 C s 228 -4.438033 11 C s 83 3.742188 3 C dxy 116 -3.558279 4 C dzz 286 -3.146948 13 N s 185 -2.816456 9 C s 206 2.512046 10 H s 82 2.493298 3 C dxx Vector 230 Occ=0.000000D+00 E= 2.102206D+00 MO Center= -1.0D+00, -7.9D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.872065 11 C s 185 -5.314559 9 C s 140 3.470166 6 C s 189 -2.632210 9 C s 39 -2.468752 2 C s 225 -2.428884 11 C px 10 -2.126203 1 O s 187 1.979711 9 C py 181 1.893997 9 C s 286 1.806912 13 N s Vector 231 Occ=0.000000D+00 E= 2.121259D+00 MO Center= 1.9D-01, -3.6D-02, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 4.821629 2 C dxy 224 4.447032 11 C s 82 -3.988179 3 C dxx 35 3.528226 2 C s 55 -3.432656 2 C dxz 239 2.878322 11 C dxy 41 -2.721225 2 C py 371 -2.709525 17 H s 242 2.695595 11 C dyz 116 2.649876 4 C dzz Vector 232 Occ=0.000000D+00 E= 2.168748D+00 MO Center= 1.2D+00, 1.4D-01, 7.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.862124 9 C s 39 -2.841572 2 C s 41 -2.568181 2 C py 204 -2.354397 9 C dzz 206 2.279075 10 H s 97 -2.042634 4 C s 181 -2.034000 9 C s 371 1.877558 17 H s 87 -1.848575 3 C dzz 240 -1.821939 11 C dxz Vector 233 Occ=0.000000D+00 E= 2.211087D+00 MO Center= 1.5D+00, -4.6D-02, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.610723 1 O s 68 4.558507 3 C s 361 -4.257560 16 H s 224 -3.256544 11 C s 97 -3.159427 4 C s 12 -2.975258 1 O py 57 2.680134 2 C dyz 253 2.647965 12 O s 84 2.031488 3 C dxz 368 -1.758609 16 H py Vector 234 Occ=0.000000D+00 E= 2.255115D+00 MO Center= -1.0D+00, -9.4D-01, -8.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.804039 13 N s 286 3.586795 13 N s 296 -3.560047 13 N dxx 315 -3.293955 14 O s 301 -2.960323 13 N dzz 278 -2.396905 13 N s 68 2.281897 3 C s 185 -2.170425 9 C s 93 2.157485 4 C s 64 -1.769972 3 C s Vector 235 Occ=0.000000D+00 E= 2.279489D+00 MO Center= 1.4D+00, -1.0D-01, 9.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.792614 11 C s 361 4.669915 16 H s 253 4.443001 12 O s 43 4.346675 2 C s 189 -3.904955 9 C s 72 -3.569236 3 C s 12 3.255493 1 O py 39 -3.174468 2 C s 230 2.142033 11 C py 254 -2.092917 12 O px Vector 236 Occ=0.000000D+00 E= 2.291878D+00 MO Center= -2.6D-01, -7.2D-01, -4.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.732372 9 C s 361 -3.492693 16 H s 286 3.421263 13 N s 228 -3.090246 11 C s 68 3.033919 3 C s 43 -2.990372 2 C s 10 2.966941 1 O s 72 2.796408 3 C s 97 -2.772747 4 C s 253 -2.635010 12 O s Vector 237 Occ=0.000000D+00 E= 2.333527D+00 MO Center= 1.6D+00, 9.5D-01, 7.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 -7.398525 18 H s 253 6.926502 12 O s 189 -5.569253 9 C s 255 4.552207 12 O py 43 4.513406 2 C s 228 4.388623 11 C s 72 -4.020556 3 C s 224 -3.553951 11 C s 68 3.346165 3 C s 388 2.751516 18 H py Vector 238 Occ=0.000000D+00 E= 2.377345D+00 MO Center= 7.5D-01, -4.4D-02, 2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.929767 12 O s 286 -3.700336 13 N s 381 -3.247697 18 H s 361 -3.044783 16 H s 340 -2.721254 15 O s 10 2.600629 1 O s 113 -2.441342 4 C dxz 225 -2.424423 11 C px 254 -2.181655 12 O px 189 -2.111124 9 C s Vector 239 Occ=0.000000D+00 E= 2.427612D+00 MO Center= 7.6D-01, 1.2D-01, 1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 9.276460 12 O s 225 -5.911905 11 C px 140 -5.724260 6 C s 10 -5.466185 1 O s 40 4.417251 2 C px 189 4.110873 9 C s 254 -3.852056 12 O px 238 -3.380059 11 C dxx 113 3.127212 4 C dxz 311 -3.029072 14 O s Vector 240 Occ=0.000000D+00 E= 2.502488D+00 MO Center= -7.3D-01, -1.1D+00, -4.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.324835 15 O s 282 5.962344 13 N s 10 -4.481667 1 O s 118 -3.729294 5 H s 68 3.307222 3 C s 283 -3.086023 13 N px 371 2.762341 17 H s 224 -2.713109 11 C s 87 -2.589082 3 C dzz 55 2.451671 2 C dxz Vector 241 Occ=0.000000D+00 E= 2.514677D+00 MO Center= 1.3D+00, 3.5D-01, 5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 5.274192 11 C dxy 54 5.198762 2 C dxy 140 5.051316 6 C s 228 -4.416508 11 C s 55 -3.993795 2 C dxz 10 3.878555 1 O s 311 -3.324002 14 O s 43 -3.270316 2 C s 68 -2.882311 3 C s 40 -2.679785 2 C px Vector 242 Occ=0.000000D+00 E= 2.535415D+00 MO Center= -4.3D-01, -7.0D-01, -5.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.977805 14 O s 340 4.954109 15 O s 282 -4.806108 13 N s 10 -4.506646 1 O s 286 4.337131 13 N s 40 3.943069 2 C px 285 3.101165 13 N pz 225 -3.030414 11 C px 253 2.951063 12 O s 39 -2.777793 2 C s Vector 243 Occ=0.000000D+00 E= 2.574210D+00 MO Center= -6.5D-01, -7.4D-01, -1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.802236 14 O s 283 -5.052830 13 N px 312 -3.617899 14 O px 39 -3.509152 2 C s 340 -3.229263 15 O s 97 3.079851 4 C s 298 2.977287 13 N dxz 98 2.855229 4 C px 282 -2.784886 13 N s 344 -2.542264 15 O s Vector 244 Occ=0.000000D+00 E= 2.664227D+00 MO Center= -1.1D+00, -9.1D-01, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.501546 13 N s 228 -3.322008 11 C s 189 3.123419 9 C s 43 -2.882727 2 C s 344 -2.834034 15 O s 315 -2.472484 14 O s 311 2.337524 14 O s 111 -2.123169 4 C dxx 285 2.039894 13 N pz 104 2.028183 4 C pz Vector 245 Occ=0.000000D+00 E= 2.720250D+00 MO Center= 1.4D+00, -6.0D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.068410 9 C s 43 -5.519747 2 C s 68 5.542440 3 C s 39 -5.409819 2 C s 97 -5.208393 4 C s 72 4.730050 3 C s 228 -4.750261 11 C s 10 -4.559406 1 O s 140 -3.209568 6 C s 371 2.922291 17 H s Vector 246 Occ=0.000000D+00 E= 2.767907D+00 MO Center= 1.7D+00, 1.4D+00, 2.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.731315 11 C s 140 6.500695 6 C s 228 -6.095526 11 C s 43 -4.379276 2 C s 257 3.923854 12 O s 230 -3.645741 11 C py 190 3.270242 9 C px 239 -3.174341 11 C dxy 41 2.590331 2 C py 39 2.565256 2 C s Vector 247 Occ=0.000000D+00 E= 2.780866D+00 MO Center= -7.5D-01, 4.2D-01, 2.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.918785 6 C s 189 -2.856288 9 C s 43 1.833743 2 C s 206 1.680026 10 H s 72 -1.652930 3 C s 228 1.236407 11 C s 286 1.223020 13 N s 167 -1.216896 8 H s 311 1.139968 14 O s 45 -1.057500 2 C py Vector 248 Occ=0.000000D+00 E= 2.822810D+00 MO Center= -9.2D-01, 9.9D-01, 2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.661949 11 C s 43 3.854863 2 C s 140 -3.400972 6 C s 189 -3.308922 9 C s 286 -2.565355 13 N s 72 -2.358468 3 C s 190 -2.204999 9 C px 185 2.003320 9 C s 10 -1.692335 1 O s 230 1.671555 11 C py Vector 249 Occ=0.000000D+00 E= 2.839149D+00 MO Center= -3.5D-01, 6.3D-01, 5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.531240 9 C s 140 -5.630758 6 C s 72 4.081666 3 C s 206 3.607881 10 H s 167 -3.395221 8 H s 97 -3.276729 4 C s 282 2.316182 13 N s 43 -2.302443 2 C s 224 1.981195 11 C s 132 1.947550 6 C s Vector 250 Occ=0.000000D+00 E= 2.875871D+00 MO Center= -4.5D-01, 9.8D-01, 3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 -4.329449 7 H s 68 3.952059 3 C s 140 -3.662515 6 C s 371 3.163929 17 H s 315 3.020562 14 O s 40 2.942879 2 C px 69 2.664111 3 C px 132 2.517288 6 C s 39 -2.407558 2 C s 70 2.248389 3 C py Vector 251 Occ=0.000000D+00 E= 2.883102D+00 MO Center= -2.2D-01, 8.2D-01, 5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 4.762093 7 H s 371 3.738763 17 H s 140 3.542224 6 C s 132 -3.511368 6 C s 155 -2.733007 6 C dzz 181 2.625089 9 C s 167 2.386610 8 H s 10 -2.072384 1 O s 68 2.052828 3 C s 150 -2.049697 6 C dxx Vector 252 Occ=0.000000D+00 E= 2.898704D+00 MO Center= -2.2D-01, 5.0D-01, 6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 3.392208 8 H s 39 2.318115 2 C s 189 2.317829 9 C s 224 -2.310010 11 C s 225 2.065245 11 C px 139 -1.768371 6 C pz 188 1.649222 9 C pz 118 1.593879 5 H s 371 1.555920 17 H s 132 -1.482852 6 C s Vector 253 Occ=0.000000D+00 E= 2.941110D+00 MO Center= -1.8D-01, 6.2D-01, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.564992 6 C s 136 1.796513 6 C s 189 -1.691578 9 C s 68 1.432647 3 C s 185 -1.398379 9 C s 315 -1.381731 14 O s 253 -1.349550 12 O s 231 1.292433 11 C pz 190 1.222621 9 C px 282 1.192430 13 N s Vector 254 Occ=0.000000D+00 E= 2.967234D+00 MO Center= -5.0D-01, -3.1D-01, 4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.780805 4 C s 118 3.942635 5 H s 98 3.586287 4 C px 93 -2.631433 4 C s 340 -2.400524 15 O s 39 2.387669 2 C s 226 2.365512 11 C py 283 -2.311814 13 N px 188 -2.266440 9 C pz 68 -2.245154 3 C s Vector 255 Occ=0.000000D+00 E= 2.993908D+00 MO Center= -4.8D-02, 3.0D-01, 2.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.037944 3 C s 97 -2.707397 4 C s 98 -2.622770 4 C px 118 -1.926316 5 H s 311 -1.821576 14 O s 185 -1.802308 9 C s 206 1.721558 10 H s 283 1.687733 13 N px 99 -1.639016 4 C py 71 -1.621106 3 C pz Vector 256 Occ=0.000000D+00 E= 3.061930D+00 MO Center= 1.2D-01, 3.1D-01, 4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.051716 3 C s 185 1.585538 9 C s 98 -1.361801 4 C px 188 1.344476 9 C pz 283 1.321411 13 N px 139 -1.279689 6 C pz 167 1.284650 8 H s 315 -1.146947 14 O s 311 -1.070981 14 O s 113 1.030506 4 C dxz Vector 257 Occ=0.000000D+00 E= 3.079485D+00 MO Center= -2.0D-01, 4.0D-01, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.793027 3 C s 39 -3.942330 2 C s 97 -3.913164 4 C s 286 3.794045 13 N s 185 -2.828254 9 C s 188 -2.638799 9 C pz 206 -2.474143 10 H s 118 -2.354224 5 H s 98 -2.336301 4 C px 64 -2.223412 3 C s Vector 258 Occ=0.000000D+00 E= 3.125001D+00 MO Center= -3.0D-02, 6.2D-01, -5.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.421203 9 C s 315 -6.021415 14 O s 286 5.148573 13 N s 185 -3.958315 9 C s 140 -3.537395 6 C s 43 -3.276837 2 C s 72 3.099359 3 C s 228 -3.034553 11 C s 68 2.905387 3 C s 311 2.837396 14 O s Vector 259 Occ=0.000000D+00 E= 3.140874D+00 MO Center= -9.5D-02, 4.0D-01, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.857239 2 C s 189 -3.403686 9 C s 140 2.952155 6 C s 185 -2.500050 9 C s 10 -1.986531 1 O s 72 -1.758471 3 C s 226 1.568420 11 C py 136 1.497610 6 C s 93 1.449321 4 C s 116 1.330689 4 C dzz Vector 260 Occ=0.000000D+00 E= 3.183711D+00 MO Center= -2.3D-01, 9.1D-01, -2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.597624 14 O s 286 7.268577 13 N s 97 -4.464849 4 C s 311 4.276724 14 O s 140 4.208807 6 C s 68 3.066137 3 C s 287 2.864553 13 N px 136 2.571115 6 C s 71 -2.293422 3 C pz 10 2.267703 1 O s Vector 261 Occ=0.000000D+00 E= 3.194426D+00 MO Center= 5.4D-01, 6.3D-01, 2.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.418563 12 O s 344 4.170729 15 O s 286 -3.334314 13 N s 257 -3.289147 12 O s 340 -2.469245 15 O s 140 -2.019565 6 C s 225 -1.962241 11 C px 270 -1.911025 12 O dyy 224 1.890298 11 C s 272 -1.777392 12 O dzz Vector 262 Occ=0.000000D+00 E= 3.211394D+00 MO Center= -2.7D-01, 1.5D-01, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.451702 15 O s 287 3.770995 13 N px 340 -3.743406 15 O s 253 -3.563492 12 O s 286 -3.482514 13 N s 10 -3.108925 1 O s 315 -3.118654 14 O s 185 2.740472 9 C s 140 2.655472 6 C s 224 2.480080 11 C s Vector 263 Occ=0.000000D+00 E= 3.233205D+00 MO Center= -9.8D-01, -9.1D-02, -4.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.624890 13 N s 344 -9.024227 15 O s 340 8.430978 15 O s 97 -3.217679 4 C s 253 -3.203838 12 O s 228 -2.844869 11 C s 287 -2.495154 13 N px 140 2.274928 6 C s 104 2.112401 4 C pz 224 1.986037 11 C s Vector 264 Occ=0.000000D+00 E= 3.247307D+00 MO Center= -3.7D-01, -3.8D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.830878 15 O s 10 5.376309 1 O s 315 -4.691093 14 O s 39 4.405166 2 C s 224 -4.226572 11 C s 340 -3.943708 15 O s 253 -3.603027 12 O s 287 3.194982 13 N px 41 2.217068 2 C py 136 -2.053731 6 C s Vector 265 Occ=0.000000D+00 E= 3.257648D+00 MO Center= -1.0D-01, -4.3D-01, 1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.078162 1 O s 311 -3.837704 14 O s 39 -3.730040 2 C s 97 -3.164640 4 C s 340 -3.072686 15 O s 315 2.703047 14 O s 344 2.418900 15 O s 286 -2.377289 13 N s 14 -2.267229 1 O s 68 2.168489 3 C s Vector 266 Occ=0.000000D+00 E= 3.266666D+00 MO Center= -5.2D-01, 4.7D-01, 1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.154902 15 O s 253 -4.515000 12 O s 340 -4.417161 15 O s 315 -3.300228 14 O s 68 -2.854506 3 C s 311 2.832625 14 O s 287 2.770119 13 N px 286 -2.137867 13 N s 189 -1.963130 9 C s 225 1.754313 11 C px Vector 267 Occ=0.000000D+00 E= 3.297988D+00 MO Center= 3.5D-01, 4.0D-01, 4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.431738 2 C s 253 -4.730213 12 O s 315 -3.791304 14 O s 136 3.482763 6 C s 10 3.342597 1 O s 225 2.389527 11 C px 40 -2.271661 2 C px 189 -2.183000 9 C s 14 -2.166055 1 O s 287 2.044942 13 N px Vector 268 Occ=0.000000D+00 E= 3.311563D+00 MO Center= -2.4D-01, 7.5D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.588486 1 O s 344 -6.071069 15 O s 68 -4.661655 3 C s 340 4.628055 15 O s 140 -4.367946 6 C s 40 -3.867995 2 C px 315 3.677487 14 O s 287 -3.433030 13 N px 253 -3.273692 12 O s 39 3.099907 2 C s Vector 269 Occ=0.000000D+00 E= 3.319229D+00 MO Center= -1.2D-01, -3.9D-02, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.091451 9 C s 43 -5.817810 2 C s 228 -5.768204 11 C s 68 -5.139026 3 C s 311 5.107262 14 O s 72 4.269389 3 C s 185 3.012385 9 C s 315 -2.929487 14 O s 286 2.859133 13 N s 253 -2.713364 12 O s Vector 270 Occ=0.000000D+00 E= 3.346680D+00 MO Center= -3.0D-01, 7.0D-01, -4.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.891551 14 O s 136 3.843137 6 C s 39 -3.200712 2 C s 185 -2.886035 9 C s 68 -2.456992 3 C s 315 -2.334754 14 O s 132 -1.816021 6 C s 199 1.420717 9 C dxx 155 -1.362935 6 C dzz 192 -1.229363 9 C pz Vector 271 Occ=0.000000D+00 E= 3.361861D+00 MO Center= -1.2D-02, 1.5D-01, 5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.676181 9 C s 39 4.531934 2 C s 68 -4.150263 3 C s 136 -3.363884 6 C s 10 3.235614 1 O s 97 3.171276 4 C s 71 2.822998 3 C pz 282 -2.488201 13 N s 188 2.048720 9 C pz 224 -1.905626 11 C s Vector 272 Occ=0.000000D+00 E= 3.368541D+00 MO Center= 2.0D-01, -1.2D-01, 5.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.603563 3 C s 311 -3.333142 14 O s 97 -2.745074 4 C s 188 -2.412846 9 C pz 315 2.313690 14 O s 10 -2.255209 1 O s 71 -2.083485 3 C pz 136 1.935346 6 C s 206 -1.658109 10 H s 344 -1.662769 15 O s Vector 273 Occ=0.000000D+00 E= 3.388187D+00 MO Center= -5.0D-02, 8.5D-01, 4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 7.145833 11 C s 140 5.344739 6 C s 39 4.895688 2 C s 185 -4.866874 9 C s 188 -3.003488 9 C pz 181 2.268639 9 C s 220 -2.273797 11 C s 189 -2.201358 9 C s 186 -1.967216 9 C px 206 -1.950524 10 H s Vector 274 Occ=0.000000D+00 E= 3.417610D+00 MO Center= -1.9D-01, -2.1D-02, 3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.420836 3 C s 185 -5.423622 9 C s 39 -3.113204 2 C s 40 2.142307 2 C px 253 -1.942254 12 O s 69 1.837621 3 C px 315 -1.813908 14 O s 286 1.793724 13 N s 225 -1.642142 11 C px 113 1.584729 4 C dxz Vector 275 Occ=0.000000D+00 E= 3.425088D+00 MO Center= -5.2D-01, -2.4D-01, 3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.868474 4 C s 286 -4.670947 13 N s 340 -3.863262 15 O s 344 3.709671 15 O s 311 3.301683 14 O s 189 3.000935 9 C s 39 -2.570670 2 C s 140 -2.564499 6 C s 93 -2.297642 4 C s 157 -2.228774 7 H s Vector 276 Occ=0.000000D+00 E= 3.453604D+00 MO Center= -1.2D-01, 1.0D+00, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.799853 2 C s 189 3.804069 9 C s 185 -3.165657 9 C s 72 2.550475 3 C s 43 -2.474932 2 C s 136 2.408103 6 C s 228 -2.070417 11 C s 188 -1.765831 9 C pz 315 1.669089 14 O s 226 1.554390 11 C py Vector 277 Occ=0.000000D+00 E= 3.464107D+00 MO Center= -2.7D-02, 5.0D-01, 1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.843110 6 C s 68 -2.793214 3 C s 192 -2.333699 9 C pz 311 -2.313405 14 O s 188 -2.102682 9 C pz 185 2.053769 9 C s 139 1.949403 6 C pz 207 -1.693150 10 H s 239 -1.666434 11 C dxy 54 -1.485072 2 C dxy Vector 278 Occ=0.000000D+00 E= 3.472990D+00 MO Center= 6.1D-02, 6.6D-01, 4.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.077513 6 C s 253 -3.980726 12 O s 157 2.450227 7 H s 224 2.361598 11 C s 189 -2.185580 9 C s 68 -2.054529 3 C s 132 -1.914661 6 C s 155 -1.909519 6 C dzz 40 -1.776790 2 C px 206 -1.771142 10 H s Vector 279 Occ=0.000000D+00 E= 3.495139D+00 MO Center= -2.4D-01, -8.7D-02, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.857884 3 C s 185 -5.805509 9 C s 40 4.597774 2 C px 225 -3.839914 11 C px 189 -3.761763 9 C s 140 2.519360 6 C s 282 -2.243531 13 N s 227 -2.095513 11 C pz 41 1.972777 2 C py 72 -1.917031 3 C s Vector 280 Occ=0.000000D+00 E= 3.525519D+00 MO Center= 2.4D-01, 3.4D-01, 5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 4.745616 11 C s 136 -4.213424 6 C s 253 4.087569 12 O s 140 3.654778 6 C s 97 -2.822135 4 C s 225 -2.753690 11 C px 286 2.720658 13 N s 189 -2.413516 9 C s 315 -2.278001 14 O s 186 -2.130884 9 C px Vector 281 Occ=0.000000D+00 E= 3.550491D+00 MO Center= -2.3D-01, 3.8D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.240064 11 C s 185 -2.523164 9 C s 10 -2.458273 1 O s 41 -1.903613 2 C py 189 -1.817018 9 C s 136 1.691843 6 C s 69 -1.598042 3 C px 68 -1.532724 3 C s 135 -1.432073 6 C pz 286 -1.299193 13 N s Vector 282 Occ=0.000000D+00 E= 3.576145D+00 MO Center= 2.2D-02, 7.4D-01, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.930155 2 C s 68 -3.847798 3 C s 140 3.662819 6 C s 253 -3.355088 12 O s 282 -2.507674 13 N s 186 -2.236524 9 C px 228 -2.200442 11 C s 226 2.142015 11 C py 40 -2.110337 2 C px 167 2.107445 8 H s Vector 283 Occ=0.000000D+00 E= 3.607219D+00 MO Center= -3.5D-01, -8.9D-02, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 2.153413 8 H s 68 1.790527 3 C s 185 -1.691285 9 C s 140 1.455530 6 C s 132 -1.387537 6 C s 155 -1.340878 6 C dzz 239 1.298724 11 C dxy 206 1.234176 10 H s 97 -1.225327 4 C s 118 1.096785 5 H s Vector 284 Occ=0.000000D+00 E= 3.616272D+00 MO Center= -2.9D-01, 5.2D-02, 4.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 -4.684652 3 C px 97 -4.567377 4 C s 39 4.276601 2 C s 40 -2.897055 2 C px 41 -2.746120 2 C py 140 -2.689152 6 C s 68 -2.635797 3 C s 70 -2.630365 3 C py 136 2.067652 6 C s 167 -2.002838 8 H s Vector 285 Occ=0.000000D+00 E= 3.645333D+00 MO Center= -8.6D-03, 1.3D+00, 1.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.990884 6 C s 189 -3.546291 9 C s 132 -2.572519 6 C s 157 2.146845 7 H s 167 1.693404 8 H s 253 -1.683482 12 O s 150 -1.675103 6 C dxx 155 -1.600532 6 C dzz 68 -1.542052 3 C s 136 1.540059 6 C s Vector 286 Occ=0.000000D+00 E= 3.656508D+00 MO Center= 8.5D-03, 9.2D-01, 2.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.908495 2 C s 224 -4.919075 11 C s 226 3.092819 11 C py 167 -2.773289 8 H s 155 2.195296 6 C dzz 185 -1.997968 9 C s 54 1.964265 2 C dxy 157 -1.959512 7 H s 227 -1.730771 11 C pz 132 1.717870 6 C s Vector 287 Occ=0.000000D+00 E= 3.670104D+00 MO Center= -1.4D-01, -1.1D-01, 4.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.086318 11 C s 39 -4.134741 2 C s 41 -3.190946 2 C py 136 -2.830288 6 C s 189 2.619648 9 C s 43 -2.386682 2 C s 226 -2.389481 11 C py 228 -2.319717 11 C s 118 -2.215523 5 H s 72 2.145678 3 C s Vector 288 Occ=0.000000D+00 E= 3.700491D+00 MO Center= 2.0D-01, 1.0D+00, 3.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -2.876964 9 C s 224 2.832616 11 C s 136 2.756291 6 C s 185 -2.364894 9 C s 97 2.132226 4 C s 43 1.948086 2 C s 228 1.848158 11 C s 72 -1.802254 3 C s 140 1.759401 6 C s 253 1.728112 12 O s Vector 289 Occ=0.000000D+00 E= 3.715801D+00 MO Center= 5.7D-01, 3.6D-01, 4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.309567 9 C s 224 -2.112396 11 C s 68 1.820704 3 C s 240 -1.712044 11 C dxz 371 -1.502014 17 H s 39 -1.404200 2 C s 227 1.369898 11 C pz 97 1.318175 4 C s 118 1.324078 5 H s 186 1.253541 9 C px Vector 290 Occ=0.000000D+00 E= 3.736250D+00 MO Center= 7.3D-01, 1.2D+00, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.720739 10 H s 39 4.489770 2 C s 204 3.628513 9 C dzz 224 -3.574899 11 C s 184 -2.424879 9 C pz 41 2.023274 2 C py 157 2.015034 7 H s 225 1.960276 11 C px 152 -1.788985 6 C dxz 214 -1.708959 10 H pz Vector 291 Occ=0.000000D+00 E= 3.763142D+00 MO Center= 1.9D-01, -1.9D-01, 6.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.133746 6 C s 68 3.240102 3 C s 224 2.825452 11 C s 189 -2.729209 9 C s 69 2.350232 3 C px 10 2.328433 1 O s 206 -2.294428 10 H s 113 2.206238 4 C dxz 84 -2.054673 3 C dxz 39 -2.039860 2 C s Vector 292 Occ=0.000000D+00 E= 3.784230D+00 MO Center= -4.3D-01, -3.4D-01, -3.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 2.419822 4 C s 118 -2.375514 5 H s 206 2.088422 10 H s 253 -2.037145 12 O s 64 -1.979695 3 C s 111 1.925932 4 C dxx 226 1.844153 11 C py 87 -1.695239 3 C dzz 371 1.674484 17 H s 69 1.652871 3 C px Vector 293 Occ=0.000000D+00 E= 3.809331D+00 MO Center= 2.7D-01, 3.6D-01, 1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.898449 6 C s 87 2.809404 3 C dzz 111 -2.180124 4 C dxx 228 -2.095814 11 C s 118 1.995490 5 H s 190 1.983057 9 C px 371 -1.974322 17 H s 315 -1.938635 14 O s 64 1.877008 3 C s 112 -1.882066 4 C dxy Vector 294 Occ=0.000000D+00 E= 3.814178D+00 MO Center= 1.6D-01, 2.6D-01, 1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.002610 9 C s 39 3.552673 2 C s 224 -3.211049 11 C s 35 -2.251221 2 C s 113 -2.136432 4 C dxz 167 2.123024 8 H s 118 -1.877644 5 H s 155 -1.870399 6 C dzz 203 -1.863721 9 C dyz 82 1.841345 3 C dxx Vector 295 Occ=0.000000D+00 E= 3.829759D+00 MO Center= 2.6D-01, 2.1D-01, 5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.605963 2 C py 226 2.483957 11 C py 140 2.159011 6 C s 257 -2.116154 12 O s 57 -2.006048 2 C dyz 225 1.934544 11 C px 241 -1.908608 11 C dyy 35 1.886019 2 C s 42 -1.804974 2 C pz 56 1.787704 2 C dyy Vector 296 Occ=0.000000D+00 E= 3.846840D+00 MO Center= 4.3D-01, 9.1D-01, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.549051 9 C s 140 -4.076161 6 C s 39 2.690568 2 C s 72 2.598010 3 C s 239 2.577588 11 C dxy 157 -2.221300 7 H s 371 -2.180831 17 H s 152 2.141168 6 C dxz 97 -2.113541 4 C s 35 -1.989797 2 C s Vector 297 Occ=0.000000D+00 E= 3.858822D+00 MO Center= 5.9D-01, 2.4D-01, 4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.235767 9 C s 43 -3.793541 2 C s 228 -3.806352 11 C s 72 3.517232 3 C s 286 -3.004931 13 N s 185 -2.793151 9 C s 157 -2.643919 7 H s 39 2.427901 2 C s 220 2.255332 11 C s 371 2.119133 17 H s Vector 298 Occ=0.000000D+00 E= 3.904537D+00 MO Center= 7.4D-01, 1.1D-01, 7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.377406 9 C s 185 3.271564 9 C s 224 -3.170046 11 C s 55 2.813872 2 C dxz 97 2.535100 4 C s 43 -2.303651 2 C s 72 2.223927 3 C s 228 -2.137672 11 C s 84 2.093036 3 C dxz 282 -2.045269 13 N s Vector 299 Occ=0.000000D+00 E= 3.922589D+00 MO Center= 3.9D-01, -5.7D-01, 7.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 371 3.248488 17 H s 189 3.204478 9 C s 118 -2.765657 5 H s 72 2.138921 3 C s 140 -2.126153 6 C s 64 -2.020417 3 C s 181 1.909116 9 C s 87 -1.898457 3 C dzz 43 -1.804145 2 C s 86 1.716743 3 C dyz Vector 300 Occ=0.000000D+00 E= 3.944029D+00 MO Center= -1.8D-01, -1.7D-01, 6.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.479952 2 C dxy 64 -3.053499 3 C s 82 -2.974295 3 C dxx 83 -2.948046 3 C dxy 239 2.818523 11 C dxy 53 2.623170 2 C dxx 35 2.598779 2 C s 43 -2.513107 2 C s 189 2.491774 9 C s 181 2.478865 9 C s Vector 301 Occ=0.000000D+00 E= 3.952652D+00 MO Center= -3.0D-01, -1.2D-01, 6.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.111424 11 C s 43 3.897120 2 C s 189 -3.605822 9 C s 185 3.368340 9 C s 72 -3.330407 3 C s 68 -2.730625 3 C s 40 -2.299363 2 C px 82 -2.295969 3 C dxx 286 2.138410 13 N s 118 1.968402 5 H s Vector 302 Occ=0.000000D+00 E= 3.975279D+00 MO Center= -5.6D-01, -1.9D-01, 7.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.401991 9 C s 140 -3.248335 6 C s 224 -3.200429 11 C s 43 -2.679711 2 C s 72 2.640563 3 C s 228 -2.184065 11 C s 39 1.793450 2 C s 68 -1.775433 3 C s 54 -1.494592 2 C dxy 44 1.370549 2 C px Vector 303 Occ=0.000000D+00 E= 3.982706D+00 MO Center= -1.2D+00, 2.1D+00, -4.3D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.857884 6 C s 68 2.606516 3 C s 286 -1.324029 13 N s 39 -1.138551 2 C s 344 0.989818 15 O s 185 0.969519 9 C s 189 -0.906787 9 C s 161 -0.850087 7 H py 118 -0.820251 5 H s 98 -0.763127 4 C px Vector 304 Occ=0.000000D+00 E= 3.994223D+00 MO Center= -9.9D-01, 4.5D-01, 7.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.392420 9 C s 224 -2.841326 11 C s 140 -2.772589 6 C s 72 1.770844 3 C s 43 -1.716790 2 C s 97 -1.303033 4 C s 228 -1.299641 11 C s 239 -1.269520 11 C dxy 41 1.092984 2 C py 10 1.082028 1 O s Vector 305 Occ=0.000000D+00 E= 4.005915D+00 MO Center= -6.7D-01, 9.0D-01, 7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.273478 9 C s 286 -2.473660 13 N s 72 2.181556 3 C s 43 -2.045499 2 C s 140 -1.900052 6 C s 10 -1.733877 1 O s 228 -1.568632 11 C s 224 -1.229139 11 C s 54 -1.159011 2 C dxy 185 1.109620 9 C s Vector 306 Occ=0.000000D+00 E= 4.038049D+00 MO Center= -3.2D-01, 8.6D-01, 4.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.698233 9 C s 43 -2.673094 2 C s 228 -2.652552 11 C s 72 2.279736 3 C s 185 1.975485 9 C s 140 -1.489438 6 C s 152 -1.425014 6 C dxz 68 -1.341702 3 C s 201 -1.306030 9 C dxz 64 1.294530 3 C s Vector 307 Occ=0.000000D+00 E= 4.051390D+00 MO Center= 5.1D-01, -2.4D-01, 9.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.589121 2 C s 68 -2.821812 3 C s 97 2.355283 4 C s 185 -2.285278 9 C s 64 1.938974 3 C s 371 -1.556484 17 H s 87 1.520823 3 C dzz 35 -1.421664 2 C s 54 -1.319321 2 C dxy 93 -1.300831 4 C s Vector 308 Occ=0.000000D+00 E= 4.061655D+00 MO Center= 3.5D-02, 1.2D+00, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.168241 6 C s 224 2.524707 11 C s 189 -2.494932 9 C s 225 -2.004609 11 C px 39 -1.687201 2 C s 242 -1.610800 11 C dyz 35 -1.376818 2 C s 200 1.356385 9 C dxy 41 -1.323995 2 C py 181 -1.316625 9 C s Vector 309 Occ=0.000000D+00 E= 4.090949D+00 MO Center= -3.0D-01, -9.8D-01, 8.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -2.852136 11 C s 39 2.653496 2 C s 228 2.390173 11 C s 282 2.290121 13 N s 43 2.154132 2 C s 68 -2.119744 3 C s 189 -2.057433 9 C s 72 -1.746923 3 C s 100 1.626044 4 C pz 41 1.349207 2 C py Vector 310 Occ=0.000000D+00 E= 4.141385D+00 MO Center= 1.1D+00, 1.7D+00, -2.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.073598 9 C s 189 -4.526497 9 C s 68 -3.622023 3 C s 43 3.262243 2 C s 72 -2.980453 3 C s 228 2.946441 11 C s 224 -2.624279 11 C s 181 -2.159799 9 C s 220 2.156760 11 C s 97 2.028248 4 C s Vector 311 Occ=0.000000D+00 E= 4.196788D+00 MO Center= -5.4D-01, 1.9D+00, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 7.675904 6 C s 185 -7.083506 9 C s 224 2.670263 11 C s 137 2.582739 6 C px 132 -2.436513 6 C s 181 2.418480 9 C s 186 1.923295 9 C px 204 1.638460 9 C dzz 138 -1.597576 6 C py 150 -1.521083 6 C dxx Vector 312 Occ=0.000000D+00 E= 4.226805D+00 MO Center= 6.6D-01, 1.5D-01, 9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -6.326945 3 C s 39 6.122632 2 C s 97 2.186447 4 C s 40 -1.712665 2 C px 362 1.536278 16 H s 140 -1.515635 6 C s 206 1.512689 10 H s 132 1.417393 6 C s 64 1.400265 3 C s 69 -1.338482 3 C px Vector 313 Occ=0.000000D+00 E= 4.257708D+00 MO Center= 1.6D+00, 1.2D+00, 2.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.537546 4 C s 225 -2.812556 11 C px 68 -2.731301 3 C s 253 2.641990 12 O s 239 -2.593650 11 C dxy 39 2.411308 2 C s 226 2.276141 11 C py 54 -2.127751 2 C dxy 82 2.097374 3 C dxx 185 -2.100028 9 C s Vector 314 Occ=0.000000D+00 E= 4.276094D+00 MO Center= 5.8D-01, 1.4D+00, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.884132 11 C s 185 -5.567361 9 C s 39 -5.111867 2 C s 68 4.672993 3 C s 186 -4.593014 9 C px 136 -3.846124 6 C s 187 3.333452 9 C py 97 -3.263442 4 C s 225 -3.128041 11 C px 140 3.102557 6 C s Vector 315 Occ=0.000000D+00 E= 4.299625D+00 MO Center= 1.1D+00, 4.4D-01, 5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.737826 9 C s 43 -2.572332 2 C s 55 -2.426814 2 C dxz 228 -2.436104 11 C s 54 2.375373 2 C dxy 185 2.186826 9 C s 72 2.120782 3 C s 136 -2.060851 6 C s 68 1.823534 3 C s 206 -1.636051 10 H s Vector 316 Occ=0.000000D+00 E= 4.320122D+00 MO Center= 4.6D-01, 9.2D-03, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 3.461894 11 C dxy 54 3.413796 2 C dxy 39 3.134207 2 C s 68 -3.091533 3 C s 97 2.875409 4 C s 181 2.321608 9 C s 240 -2.139857 11 C dxz 242 2.129885 11 C dyz 224 -1.651354 11 C s 204 1.541352 9 C dzz Vector 317 Occ=0.000000D+00 E= 4.355952D+00 MO Center= -9.5D-01, -1.3D+00, 1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.708274 4 C s 69 6.557575 3 C px 39 -5.295545 2 C s 40 4.788835 2 C px 100 3.970521 4 C pz 98 3.616916 4 C px 70 3.408977 3 C py 185 -3.141763 9 C s 225 -2.956454 11 C px 71 2.775423 3 C pz Vector 318 Occ=0.000000D+00 E= 4.398739D+00 MO Center= -7.7D-01, -7.5D-01, -7.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 4.158598 9 C s 189 3.292152 9 C s 136 -3.172268 6 C s 344 2.232621 15 O s 39 -2.132701 2 C s 72 2.074536 3 C s 43 -2.033593 2 C s 286 -1.868844 13 N s 287 1.834206 13 N px 279 1.701400 13 N px Vector 319 Occ=0.000000D+00 E= 4.474586D+00 MO Center= -7.4D-01, -8.3D-01, 2.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.236870 4 C s 39 -3.420582 2 C s 224 3.068645 11 C s 68 -2.884287 3 C s 116 -1.884552 4 C dzz 93 -1.802669 4 C s 282 -1.669713 13 N s 311 1.643181 14 O s 228 -1.612765 11 C s 220 -1.542672 11 C s Vector 320 Occ=0.000000D+00 E= 4.562856D+00 MO Center= -4.6D-01, 1.2D+00, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.233851 11 C s 157 2.969564 7 H s 167 2.823122 8 H s 220 -2.685473 11 C s 155 -2.525082 6 C dzz 185 2.201658 9 C s 136 -2.186720 6 C s 132 -2.144378 6 C s 97 -2.123217 4 C s 206 -2.053960 10 H s Vector 321 Occ=0.000000D+00 E= 4.659916D+00 MO Center= -3.3D-01, 5.6D-01, 2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.671984 3 C s 39 2.490939 2 C s 155 -1.697836 6 C dzz 167 1.672684 8 H s 157 1.662946 7 H s 181 1.633559 9 C s 140 -1.613325 6 C s 40 1.449598 2 C px 132 -1.456743 6 C s 253 1.379731 12 O s Vector 322 Occ=0.000000D+00 E= 4.794570D+00 MO Center= -1.1D+00, -8.1D-01, -5.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.609967 13 N s 118 2.638768 5 H s 286 -2.151733 13 N s 189 2.112390 9 C s 116 -1.994327 4 C dzz 93 -1.919490 4 C s 64 1.889128 3 C s 111 -1.826239 4 C dxx 315 1.796067 14 O s 43 -1.705566 2 C s Vector 323 Occ=0.000000D+00 E= 4.815133D+00 MO Center= -2.9D-01, 3.7D-01, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.698652 3 C pz 207 -1.554115 10 H s 224 1.556910 11 C s 140 1.485156 6 C s 372 -1.427336 17 H s 189 1.331747 9 C s 220 -1.291571 11 C s 192 -1.184557 9 C pz 315 -1.087212 14 O s 65 1.073295 3 C px Vector 324 Occ=0.000000D+00 E= 4.846806D+00 MO Center= -1.3D+00, -1.1D+00, -1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.894855 9 C s 189 1.471600 9 C s 118 -1.402543 5 H s 112 1.374838 4 C dxy 297 -1.315596 13 N dxy 291 1.283001 13 N dxy 228 -1.180308 11 C s 136 -1.069955 6 C s 43 -1.055413 2 C s 72 0.920044 3 C s Vector 325 Occ=0.000000D+00 E= 4.866245D+00 MO Center= -1.3D+00, -1.1D+00, -1.1D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.658202 9 C s 224 -2.355167 11 C s 294 1.654658 13 N dyz 68 -1.505089 3 C s 136 -1.426328 6 C s 300 -1.403854 13 N dyz 225 1.168739 11 C px 189 1.124816 9 C s 39 1.044954 2 C s 181 -0.935890 9 C s Vector 326 Occ=0.000000D+00 E= 4.972240D+00 MO Center= 1.9D-01, 4.8D-01, 4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 2.000072 9 C s 189 1.991032 9 C s 53 1.773739 2 C dxx 140 -1.779252 6 C s 64 -1.765415 3 C s 37 -1.596396 2 C py 82 -1.512911 3 C dxx 222 -1.510543 11 C py 65 -1.494964 3 C px 240 -1.476478 11 C dxz Vector 327 Occ=0.000000D+00 E= 5.024980D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 1.384260 15 O py 185 -1.161967 9 C s 334 -1.120366 15 O py 342 -0.945950 15 O py 288 -0.822780 13 N py 344 -0.798177 15 O s 224 0.693004 11 C s 315 0.652598 14 O s 337 -0.634733 15 O px 140 0.598289 6 C s Vector 328 Occ=0.000000D+00 E= 5.029021D+00 MO Center= -1.5D+00, -1.2D+00, -1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 3.673649 13 N s 189 -2.823102 9 C s 344 -2.796237 15 O s 72 -2.431028 3 C s 43 1.975003 2 C s 298 -1.562615 13 N dxz 228 1.451391 11 C s 104 1.287001 4 C pz 287 -1.138325 13 N px 339 1.066478 15 O pz Vector 329 Occ=0.000000D+00 E= 5.048742D+00 MO Center= 1.4D+00, 1.5D+00, 2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.945376 9 C s 228 -2.625063 11 C s 43 -2.515328 2 C s 72 2.205436 3 C s 231 1.688770 11 C pz 39 1.535523 2 C s 252 -1.245489 12 O pz 344 1.077797 15 O s 248 0.984472 12 O pz 256 0.986547 12 O pz Vector 330 Occ=0.000000D+00 E= 5.078207D+00 MO Center= -7.5D-01, -8.1D-01, -1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.944653 9 C s 140 -3.174732 6 C s 286 2.782642 13 N s 72 1.975226 3 C s 43 -1.894299 2 C s 344 -1.623069 15 O s 228 -1.597978 11 C s 185 -1.561733 9 C s 104 1.328025 4 C pz 74 1.220787 3 C py Vector 331 Occ=0.000000D+00 E= 5.088754D+00 MO Center= -1.7D-01, 1.7D+00, 4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.933293 9 C s 43 -3.273812 2 C s 72 3.188900 3 C s 228 -3.123633 11 C s 192 2.287681 9 C pz 143 -2.104301 6 C pz 206 1.762554 10 H s 191 -1.535612 9 C py 140 -1.477828 6 C s 204 -1.482821 9 C dzz Vector 332 Occ=0.000000D+00 E= 5.104908D+00 MO Center= -1.2D+00, -1.2D+00, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.395771 13 N s 97 -2.438322 4 C s 94 1.451272 4 C px 102 -1.375554 4 C px 68 1.345987 3 C s 100 1.282186 4 C pz 119 -1.263146 5 H s 286 1.185659 13 N s 185 1.116357 9 C s 75 -1.106969 3 C pz Vector 333 Occ=0.000000D+00 E= 5.170261D+00 MO Center= -4.6D-01, 1.6D+00, -4.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.651127 9 C s 72 2.972223 3 C s 43 -2.777097 2 C s 140 -2.743846 6 C s 228 -2.405740 11 C s 133 -2.172358 6 C px 182 -1.870197 9 C px 181 1.632440 9 C s 185 -1.567355 9 C s 184 1.413974 9 C pz Vector 334 Occ=0.000000D+00 E= 5.181604D+00 MO Center= -3.9D-01, -3.5D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 2.830416 14 O s 189 2.162006 9 C s 185 -2.034703 9 C s 286 -1.750903 13 N s 287 -1.678645 13 N px 140 -1.495580 6 C s 44 1.236380 2 C px 282 -1.216411 13 N s 72 1.201107 3 C s 289 1.054010 13 N pz Vector 335 Occ=0.000000D+00 E= 5.235916D+00 MO Center= 1.4D+00, -3.9D-01, 1.4D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.123059 9 C s 228 -3.936823 11 C s 43 -3.638411 2 C s 40 -3.374922 2 C px 68 -3.137613 3 C s 69 -3.003378 3 C px 41 -2.809765 2 C py 72 2.763640 3 C s 226 -2.115513 11 C py 239 1.966432 11 C dxy Vector 336 Occ=0.000000D+00 E= 5.253461D+00 MO Center= -1.1D+00, -1.1D+00, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.980993 13 N s 93 -3.073904 4 C s 189 2.937196 9 C s 286 -2.608309 13 N s 72 2.490006 3 C s 64 2.332270 3 C s 111 -2.340912 4 C dxx 43 -2.109181 2 C s 185 -1.826276 9 C s 40 1.803272 2 C px Vector 337 Occ=0.000000D+00 E= 5.476058D+00 MO Center= -1.2D+00, -1.0D+00, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 2.168678 13 N pz 118 -2.132882 5 H s 301 2.037664 13 N dzz 112 1.995801 4 C dxy 297 -1.923188 13 N dxy 100 1.806956 4 C pz 39 -1.658870 2 C s 96 1.523029 4 C pz 296 -1.448470 13 N dxx 111 1.398049 4 C dxx Vector 338 Occ=0.000000D+00 E= 5.533586D+00 MO Center= -1.4D+00, -1.2D+00, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 3.983203 13 N dxz 113 3.771025 4 C dxz 286 2.035473 13 N s 300 1.962277 13 N dyz 189 -1.813203 9 C s 115 1.605317 4 C dyz 292 -1.508556 13 N dxz 118 1.492861 5 H s 72 -1.453572 3 C s 116 1.388304 4 C dzz Vector 339 Occ=0.000000D+00 E= 5.563596D+00 MO Center= 1.9D+00, 2.6D-01, 1.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.767827 11 C s 39 1.755835 2 C s 140 1.163522 6 C s 10 -1.157232 1 O s 250 -1.121033 12 O px 286 -0.986332 13 N s 9 -0.933670 1 O pz 228 -0.898293 11 C s 226 0.853364 11 C py 7 -0.823946 1 O px Vector 340 Occ=0.000000D+00 E= 5.746574D+00 MO Center= 2.0D+00, 4.3D-01, 9.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.576999 11 C s 54 2.397141 2 C dxy 225 -2.264879 11 C px 39 -2.183976 2 C s 239 2.104341 11 C dxy 55 -1.950594 2 C dxz 41 -1.803601 2 C py 42 1.664027 2 C pz 226 -1.537878 11 C py 40 1.261545 2 C px Vector 341 Occ=0.000000D+00 E= 5.999544D+00 MO Center= 1.9D+00, -2.5D-01, 1.4D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.360128 9 C s 43 -2.333882 2 C s 72 2.254954 3 C s 228 -2.007863 11 C s 8 -1.654987 1 O py 361 -1.400309 16 H s 68 -1.379568 3 C s 140 -1.254180 6 C s 45 1.159768 2 C py 230 -1.054543 11 C py Vector 342 Occ=0.000000D+00 E= 6.166893D+00 MO Center= 2.1D+00, 9.6D-01, 5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.603590 2 C px 185 -2.030244 9 C s 41 1.912483 2 C py 68 1.849410 3 C s 140 1.724631 6 C s 225 -1.538606 11 C px 251 1.524038 12 O py 226 1.446278 11 C py 227 -1.387092 11 C pz 69 1.247558 3 C px Vector 343 Occ=0.000000D+00 E= 6.289524D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 -2.178133 13 N s 118 2.132025 5 H s 296 2.032317 13 N dxx 111 -1.751061 4 C dxx 278 1.706586 13 N s 112 -1.659994 4 C dxy 281 -1.445173 13 N pz 297 1.409933 13 N dxy 64 1.367925 3 C s 337 -1.299494 15 O px Vector 344 Occ=0.000000D+00 E= 6.408436D+00 MO Center= -1.3D+00, -1.1D+00, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 2.308536 13 N px 298 -2.044143 13 N dxz 315 -1.488946 14 O s 308 1.340510 14 O px 344 1.305335 15 O s 283 1.265828 13 N px 337 1.258816 15 O px 280 1.020168 13 N py 113 -1.003223 4 C dxz 327 1.000240 14 O dxz Vector 345 Occ=0.000000D+00 E= 6.741285D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 1.411365 15 O dyz 189 0.923014 9 C s 140 -0.789733 6 C s 350 -0.777842 15 O dxz 358 -0.696966 15 O dyz 351 -0.525865 15 O dyy 72 0.515154 3 C s 349 -0.461568 15 O dxy 39 0.440742 2 C s 356 0.390808 15 O dxz Vector 346 Occ=0.000000D+00 E= 6.839452D+00 MO Center= -1.1D+00, -9.6D-01, -1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -1.816454 13 N s 185 1.733170 9 C s 323 0.995552 14 O dyz 224 0.943926 11 C s 100 -0.895347 4 C pz 69 -0.839767 3 C px 344 0.823807 15 O s 320 0.803134 14 O dxy 41 -0.774788 2 C py 349 0.776010 15 O dxy Vector 347 Occ=0.000000D+00 E= 6.847141D+00 MO Center= -1.7D+00, -1.2D+00, -1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.688239 9 C s 68 -1.351278 3 C s 283 -1.300650 13 N px 100 1.283415 4 C pz 286 1.193105 13 N s 98 1.166002 4 C px 69 1.155871 3 C px 282 1.116329 13 N s 189 1.057817 9 C s 140 -1.044039 6 C s Vector 348 Occ=0.000000D+00 E= 6.863447D+00 MO Center= -4.4D-01, -6.1D-01, -1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.308467 9 C s 97 -2.245348 4 C s 189 2.215031 9 C s 286 1.841893 13 N s 224 -1.368001 11 C s 140 -1.331467 6 C s 315 -1.156257 14 O s 136 -1.081927 6 C s 43 -1.055510 2 C s 321 -1.057515 14 O dxz Vector 349 Occ=0.000000D+00 E= 6.908815D+00 MO Center= 2.2D+00, 1.3D+00, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 -0.978512 12 O dyz 40 0.950880 2 C px 140 -0.940473 6 C s 225 -0.917917 11 C px 185 -0.879043 9 C s 227 -0.881340 11 C pz 263 0.828590 12 O dxz 242 -0.760888 11 C dyz 253 0.743834 12 O s 69 0.733562 3 C px Vector 350 Occ=0.000000D+00 E= 6.930362D+00 MO Center= 2.0D+00, 2.6D-01, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.128857 1 O dxy 263 0.954689 12 O dxz 189 -0.807731 9 C s 97 0.779989 4 C s 43 0.739244 2 C s 228 0.742024 11 C s 25 -0.715840 1 O dxy 72 -0.718699 3 C s 265 0.703180 12 O dyz 269 -0.640188 12 O dxz Vector 351 Occ=0.000000D+00 E= 6.939493D+00 MO Center= -1.1D+00, -1.0D+00, -1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.232346 9 C s 228 -1.521724 11 C s 43 -1.502874 2 C s 72 1.359421 3 C s 185 1.265918 9 C s 136 -0.969696 6 C s 323 0.971800 14 O dyz 352 -0.778433 15 O dyz 349 -0.767576 15 O dxy 224 -0.738505 11 C s Vector 352 Occ=0.000000D+00 E= 6.947646D+00 MO Center= 1.9D+00, 2.2D-01, 9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.810578 11 C s 40 -1.310967 2 C px 68 -1.296503 3 C s 185 1.059818 9 C s 263 -0.932343 12 O dxz 22 -0.885339 1 O dyz 41 -0.829257 2 C py 39 -0.758568 2 C s 54 0.711814 2 C dxy 226 -0.709632 11 C py Vector 353 Occ=0.000000D+00 E= 6.976073D+00 MO Center= -1.1D+00, -9.7D-01, -1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.773277 9 C s 140 -1.329803 6 C s 224 -1.081918 11 C s 320 0.967703 14 O dxy 68 -0.951144 3 C s 189 0.873376 9 C s 349 -0.875742 15 O dxy 225 0.709218 11 C px 186 0.697084 9 C px 187 -0.655389 9 C py Vector 354 Occ=0.000000D+00 E= 7.045540D+00 MO Center= -1.3D-01, -8.4D-01, -4.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -1.084637 11 C s 68 1.036955 3 C s 40 0.819204 2 C px 41 0.766671 2 C py 283 -0.682606 13 N px 228 0.591365 11 C s 349 -0.570255 15 O dxy 18 -0.551112 1 O dxx 350 0.537690 15 O dxz 23 0.534853 1 O dzz Vector 355 Occ=0.000000D+00 E= 7.046687D+00 MO Center= 6.4D-01, -6.5D-01, 3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.019873 11 C s 41 -1.405079 2 C py 39 -1.113172 2 C s 42 0.860870 2 C pz 226 -0.831703 11 C py 97 -0.732060 4 C s 18 0.681196 1 O dxx 23 -0.629085 1 O dzz 185 0.618821 9 C s 263 0.578902 12 O dxz Vector 356 Occ=0.000000D+00 E= 7.113632D+00 MO Center= 1.9D+00, -2.0D-01, 1.3D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.183747 1 O s 185 1.941918 9 C s 97 -1.663793 4 C s 253 1.378002 12 O s 226 -1.195433 11 C py 22 -1.168918 1 O dyz 20 -1.121721 1 O dxz 361 -1.044641 16 H s 54 1.023336 2 C dxy 26 0.913550 1 O dxz Vector 357 Occ=0.000000D+00 E= 7.169547D+00 MO Center= -1.2D+00, -1.0D+00, -1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.336577 3 C s 97 -1.774553 4 C s 286 1.765446 13 N s 285 1.756593 13 N pz 282 1.699960 13 N s 228 -1.242944 11 C s 185 -1.051835 9 C s 350 1.053628 15 O dxz 189 1.036652 9 C s 43 -1.010017 2 C s Vector 358 Occ=0.000000D+00 E= 7.250698D+00 MO Center= 2.3D+00, 8.9D-01, 6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.493010 12 O s 39 -2.528141 2 C s 228 2.264910 11 C s 239 -2.038752 11 C dxy 43 1.806897 2 C s 381 -1.716095 18 H s 140 -1.606881 6 C s 54 -1.596109 2 C dxy 254 -1.590278 12 O px 189 -1.340431 9 C s Vector 359 Occ=0.000000D+00 E= 7.299341D+00 MO Center= 2.1D+00, 3.3D-01, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.364252 1 O s 253 2.788710 12 O s 185 -1.309691 9 C s 55 -1.177454 2 C dxz 262 -1.175766 12 O dxy 268 1.164452 12 O dxy 220 -1.151684 11 C s 225 -1.100098 11 C px 35 -0.973018 2 C s 254 -0.971899 12 O px Vector 360 Occ=0.000000D+00 E= 7.381887D+00 MO Center= 1.5D-01, -4.3D-01, -7.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.213273 14 O s 253 -2.561992 12 O s 10 2.401332 1 O s 286 2.109901 13 N s 285 1.730617 13 N pz 340 1.715783 15 O s 312 -1.413675 14 O px 68 -1.355479 3 C s 278 -1.112535 13 N s 100 1.044656 4 C pz Vector 361 Occ=0.000000D+00 E= 7.405164D+00 MO Center= -1.1D+00, -9.4D-01, -1.0D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.637674 15 O s 286 2.857797 13 N s 185 -2.617705 9 C s 253 2.532809 12 O s 283 2.523844 13 N px 68 2.113666 3 C s 97 -2.105809 4 C s 10 -2.068128 1 O s 39 -1.971775 2 C s 224 1.842407 11 C s Vector 362 Occ=0.000000D+00 E= 7.420628D+00 MO Center= 4.5D-01, -4.0D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.069828 14 O s 10 -3.453578 1 O s 253 2.942892 12 O s 283 -2.858746 13 N px 39 -2.686616 2 C s 340 -2.090928 15 O s 40 1.736527 2 C px 140 -1.693747 6 C s 312 -1.450381 14 O px 98 1.394240 4 C px Vector 363 Occ=0.000000D+00 E= 7.472724D+00 MO Center= 2.2D+00, 5.0D-01, 9.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 2.736434 11 C s 43 2.485142 2 C s 189 -2.238757 9 C s 72 -1.761434 3 C s 381 -1.598906 18 H s 230 1.389019 11 C py 255 1.278609 12 O py 361 -1.263039 16 H s 257 -1.121401 12 O s 140 -1.088336 6 C s Vector 364 Occ=0.000000D+00 E= 7.502469D+00 MO Center= 2.1D+00, 2.9D-01, 1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.062309 11 C px 40 -2.859966 2 C px 10 2.729091 1 O s 68 -2.513769 3 C s 253 -2.317652 12 O s 185 2.164604 9 C s 254 1.653892 12 O px 35 -1.624796 2 C s 255 1.497890 12 O py 220 1.465468 11 C s Vector 365 Occ=0.000000D+00 E= 8.646145D+00 MO Center= 2.3D-01, -3.0D-01, 7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.939202 9 C s 140 -4.686808 6 C s 64 -3.725393 3 C s 35 -3.687511 2 C s 68 -3.604216 3 C s 224 -3.424435 11 C s 72 3.253285 3 C s 43 -3.157239 2 C s 220 -2.958124 11 C s 39 -2.847812 2 C s Vector 366 Occ=0.000000D+00 E= 8.661645D+00 MO Center= -3.9D-01, 9.0D-01, 1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.724615 9 C s 132 -4.116246 6 C s 185 -3.456046 9 C s 181 -3.091891 9 C s 97 2.993936 4 C s 136 -2.997383 6 C s 72 2.897617 3 C s 140 -2.777386 6 C s 93 2.729893 4 C s 43 -2.704518 2 C s Vector 367 Occ=0.000000D+00 E= 8.689239D+00 MO Center= -4.7D-02, 6.9D-01, 3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.137718 9 C s 185 -4.150640 9 C s 132 -3.489742 6 C s 140 -3.459532 6 C s 224 3.475770 11 C s 43 -3.041088 2 C s 72 2.876421 3 C s 220 2.808847 11 C s 68 -2.752719 3 C s 97 -2.720411 4 C s Vector 368 Occ=0.000000D+00 E= 8.889766D+00 MO Center= 1.3D-01, 1.1D-01, 4.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.982984 4 C s 224 -4.971683 11 C s 39 4.917806 2 C s 136 3.089734 6 C s 220 -3.004674 11 C s 68 2.753008 3 C s 35 2.720259 2 C s 93 -2.690008 4 C s 64 2.235719 3 C s 185 -2.189224 9 C s Vector 369 Occ=0.000000D+00 E= 8.942189D+00 MO Center= -5.3D-01, 9.0D-01, 1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 -6.008450 9 C s 136 5.563903 6 C s 97 4.908052 4 C s 68 -4.115644 3 C s 181 -3.590457 9 C s 132 3.265680 6 C s 93 2.452620 4 C s 64 -2.250092 3 C s 193 1.888807 9 C dxx 196 1.879647 9 C dyy Vector 370 Occ=0.000000D+00 E= 9.011909D+00 MO Center= 2.2D-01, 1.7D-01, 5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.390740 2 C s 224 -6.183096 11 C s 68 -5.916631 3 C s 97 4.577003 4 C s 185 4.050469 9 C s 35 2.798324 2 C s 136 -2.652483 6 C s 64 -2.429183 3 C s 220 -2.363510 11 C s 181 2.103222 9 C s Vector 371 Occ=0.000000D+00 E= 1.272149D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.183555 13 N s 278 6.784327 13 N s 293 -3.243907 13 N dyy 290 -3.222353 13 N dxx 295 -3.237357 13 N dzz 296 -2.686329 13 N dxx 299 -2.686150 13 N dyy 301 -2.683081 13 N dzz 274 -1.857113 13 N s 185 -0.698044 9 C s Vector 372 Occ=0.000000D+00 E= 1.775264D+01 MO Center= 2.2D+00, 8.2D-01, 7.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 6.516811 12 O s 253 5.332232 12 O s 6 4.094381 1 O s 10 2.944504 1 O s 261 -2.810446 12 O dxx 266 -2.799330 12 O dzz 264 -2.784161 12 O dyy 257 -2.644206 12 O s 140 -2.338310 6 C s 270 -2.312816 12 O dyy Vector 373 Occ=0.000000D+00 E= 1.780189D+01 MO Center= -9.6D-01, -9.2D-01, -1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.288881 13 N s 336 5.267516 15 O s 340 5.053294 15 O s 344 -4.564937 15 O s 307 4.540901 14 O s 311 4.144355 14 O s 315 -2.967308 14 O s 348 -2.314664 15 O dxx 351 -2.310089 15 O dyy 353 -2.309380 15 O dzz Vector 374 Occ=0.000000D+00 E= 1.781436D+01 MO Center= 1.5D+00, -3.1D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.061278 1 O s 10 5.626551 1 O s 253 -3.629042 12 O s 249 -3.414409 12 O s 18 -2.660152 1 O dxx 23 -2.665428 1 O dzz 21 -2.646028 1 O dyy 14 -2.557019 1 O s 336 -2.376969 15 O s 39 2.296082 2 C s Vector 375 Occ=0.000000D+00 E= 1.800175D+01 MO Center= -1.2D+00, -1.0D+00, -1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.483707 15 O s 315 -6.304103 14 O s 311 6.238769 14 O s 307 5.602863 14 O s 340 -5.435551 15 O s 336 -4.775391 15 O s 287 4.207666 13 N px 319 -2.516902 14 O dxx 322 -2.518189 14 O dyy 324 -2.519822 14 O dzz Vector 376 Occ=0.000000D+00 E= 3.499787D+01 MO Center= -7.3D-01, 1.7D+00, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -6.560232 9 C s 136 6.215870 6 C s 132 5.146806 6 C s 43 4.052427 2 C s 72 -3.967586 3 C s 128 -3.683530 6 C s 228 3.492549 11 C s 185 3.416388 9 C s 97 -2.851230 4 C s 140 2.779221 6 C s Vector 377 Occ=0.000000D+00 E= 3.541552D+01 MO Center= -3.7D-01, -4.6D-01, 5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.039442 9 C s 140 -7.205604 6 C s 72 4.981947 3 C s 97 -4.976831 4 C s 68 -4.896751 3 C s 43 -4.727873 2 C s 185 -4.243134 9 C s 64 -3.704722 3 C s 228 -3.421537 11 C s 93 -3.247321 4 C s Vector 378 Occ=0.000000D+00 E= 3.560171D+01 MO Center= 6.9D-01, 2.3D-01, 5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.937499 11 C s 39 4.072859 2 C s 35 3.837246 2 C s 220 3.842848 11 C s 216 -3.001118 11 C s 185 -2.903097 9 C s 31 -2.803763 2 C s 97 -2.593116 4 C s 243 -2.081970 11 C dzz 241 -2.038048 11 C dyy Vector 379 Occ=0.000000D+00 E= 3.594036D+01 MO Center= -4.3D-01, 8.2D-01, 3.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.912810 9 C s 97 -5.736211 4 C s 136 -5.756597 6 C s 181 3.710592 9 C s 68 3.299912 3 C s 177 -3.035796 9 C s 93 -2.755603 4 C s 224 -2.536068 11 C s 132 -2.372768 6 C s 89 2.317460 4 C s Vector 380 Occ=0.000000D+00 E= 3.630505D+01 MO Center= -4.6D-01, -1.4D-01, 4.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.245823 3 C s 97 -6.661680 4 C s 185 -4.828621 9 C s 64 4.370009 3 C s 136 3.731657 6 C s 181 -3.471339 9 C s 60 -3.100914 3 C s 228 2.874583 11 C s 93 -2.719496 4 C s 43 2.448789 2 C s Vector 381 Occ=0.000000D+00 E= 3.653962D+01 MO Center= 9.3D-01, 3.3D-01, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.336440 2 C s 224 -7.980412 11 C s 220 -4.167601 11 C s 35 4.126853 2 C s 68 -3.249640 3 C s 31 -3.219550 2 C s 216 3.216323 11 C s 238 2.423018 11 C dxx 53 -2.399839 2 C dxx 58 -2.165183 2 C dzz Vector 382 Occ=0.000000D+00 E= 5.103951D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 8.406256 13 N s 278 5.399945 13 N s 274 -4.507835 13 N s 301 -2.871099 13 N dzz 299 -2.823770 13 N dyy 296 -2.724172 13 N dxx 273 2.650479 13 N s 293 -2.661529 13 N dyy 290 -2.629771 13 N dxx 295 -2.641257 13 N dzz Vector 383 Occ=0.000000D+00 E= 6.736095D+01 MO Center= 2.0D+00, 4.8D-01, 7.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.500523 12 O s 249 3.992241 12 O s 10 3.706242 1 O s 6 3.400347 1 O s 245 -3.223556 12 O s 2 -2.723936 1 O s 257 -2.516431 12 O s 140 -2.440569 6 C s 14 -2.006538 1 O s 244 2.008219 12 O s Vector 384 Occ=0.000000D+00 E= 6.755026D+01 MO Center= -1.5D+00, -1.1D+00, -1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 7.295918 13 N s 340 5.841396 15 O s 344 -5.632053 15 O s 336 4.104796 15 O s 311 4.066544 14 O s 332 -3.454972 15 O s 307 3.028600 14 O s 315 -2.926413 14 O s 303 -2.554474 14 O s 331 2.148783 15 O s Vector 385 Occ=0.000000D+00 E= 6.779392D+01 MO Center= 2.1D+00, 1.8D-01, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.639379 1 O s 253 -5.043433 12 O s 6 4.009357 1 O s 2 -3.376730 1 O s 249 -3.267996 12 O s 14 -2.814217 1 O s 245 2.802568 12 O s 39 2.680246 2 C s 257 2.239185 12 O s 1 2.093940 1 O s Vector 386 Occ=0.000000D+00 E= 6.827404D+01 MO Center= -1.0D+00, -9.4D-01, -1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.208681 14 O s 344 7.072504 15 O s 311 6.595596 14 O s 340 -5.396308 15 O s 287 4.759413 13 N px 307 3.974177 14 O s 303 -3.420902 14 O s 336 -3.128599 15 O s 332 2.708226 15 O s 288 2.237976 13 N py center of mass -------------- x = 0.00708715 y = -0.05257129 z = -0.04401859 moments of inertia (a.u.) ------------------ 1733.921934066135 -467.800147491770 -611.365075842175 -467.800147491770 2000.072042631086 -133.500776018558 -611.365075842175 -133.500776018558 2210.500786737234 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -41.000000 -41.000000 82.000000 1 1 0 0 0.220637 0.104496 0.104496 0.011644 1 0 1 0 0.618306 0.307285 0.307285 0.003735 1 0 0 1 1.055462 0.529126 0.529126 -0.002790 2 2 0 0 -51.303924 -352.152755 -352.152755 653.001585 2 1 1 0 -2.154057 -118.500917 -118.500917 234.847776 2 1 0 1 -6.895251 -156.169908 -156.169908 305.444565 2 0 2 0 -39.454640 -289.267832 -289.267832 539.081024 2 0 1 1 -6.739901 -29.616198 -29.616198 52.492494 2 0 0 2 -52.796945 -227.058856 -227.058856 401.320768 Line search: step= 1.00 grad=-5.9D-07 hess= 1.3D-06 energy= -588.527284 mode=accept new step= 1.00 predicted energy= -588.527284 -------- Step 1 -------- Geometry "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 1.91519584 -0.66883343 1.83886249 2 C 6.0000 0.90334318 -0.20890874 1.00844149 3 C 6.0000 -0.33568653 -0.94375005 1.11785875 4 C 6.0000 -1.30317014 -1.33026296 0.26577247 5 H 1.0000 -2.15892178 -1.88967952 0.60255645 6 C 6.0000 -0.93234648 2.27733726 0.15321454 7 H 1.0000 -1.61525836 2.88089973 -0.42817503 8 H 1.0000 -1.16382419 2.13220345 1.19951016 9 C 6.0000 0.14182075 1.72773273 -0.40590260 10 H 1.0000 0.36065807 1.90125298 -1.45458711 11 C 6.0000 1.13795448 0.93470831 0.32225418 12 O 8.0000 2.40530823 1.42756590 0.32712804 13 N 7.0000 -1.35116663 -1.13425951 -1.15681079 14 O 8.0000 -0.39186998 -0.63658220 -1.74488665 15 O 8.0000 -2.38036772 -1.52342199 -1.71617213 16 H 1.0000 2.06975269 -1.60369758 1.67491907 17 H 1.0000 -0.48429412 -1.33193877 2.12236032 18 H 1.0000 2.39859339 2.32178741 -0.02967162 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 614.0594079933 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0116441132 0.0037354138 -0.0027899240 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 18 No. of electrons : 82 Alpha electrons : 41 Beta electrons : 41 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 389 number of shells: 163 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 17.0 434 N 0.65 49 16.0 434 Grid pruning is: on Number of quadrature shells: 854 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 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34675E-06 Largest S eigenvalue : 8.03808E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: 4.35D-06 5.78D-06 8.04D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Time after variat. SCF: 1177.5 Time prior to 1st pass: 1177.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250006 Stack Space remaining (MW): 62.26 62256660 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -588.5272846518 -1.20D+03 2.04D-06 1.19D-07 1211.6 d= 0,ls=0.0,diis 2 -588.5272845731 7.87D-08 1.55D-06 9.21D-07 1248.3 Total DFT energy = -588.527284573087 One electron energy = -2020.839779770452 Coulomb energy = 894.625052477501 Exchange-Corr. energy = -76.371965273412 Nuclear repulsion energy = 614.059407993276 Numeric. integr. density = 81.999990464538 Total iterative time = 70.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.918725D+01 MO Center= 2.4D+00, 1.4D+00, 3.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.552705 12 O s 245 0.463269 12 O s 253 0.038541 12 O s Vector 2 Occ=2.000000D+00 E=-1.916636D+01 MO Center= 1.9D+00, -6.7D-01, 1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552714 1 O s 2 0.463252 1 O s 10 0.037672 1 O s Vector 3 Occ=2.000000D+00 E=-1.915868D+01 MO Center= -3.9D-01, -6.4D-01, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 0.552680 14 O s 303 0.463245 14 O s 315 -0.044780 14 O s 311 0.043261 14 O s Vector 4 Occ=2.000000D+00 E=-1.915758D+01 MO Center= -2.4D+00, -1.5D+00, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.552676 15 O s 332 0.463288 15 O s 344 -0.051430 15 O s 340 0.043544 15 O s 286 0.038957 13 N s Vector 5 Occ=2.000000D+00 E=-1.455234D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 0.559272 13 N s 274 0.457654 13 N s 282 0.051510 13 N s Vector 6 Occ=2.000000D+00 E=-1.026863D+01 MO Center= 1.1D+00, 9.3D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 0.565138 11 C s 216 0.452601 11 C s 224 0.065481 11 C s 220 0.034572 11 C s Vector 7 Occ=2.000000D+00 E=-1.025197D+01 MO Center= 9.0D-01, -2.1D-01, 1.0D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565127 2 C s 31 0.452528 2 C s 39 0.056434 2 C s 35 0.036283 2 C s Vector 8 Occ=2.000000D+00 E=-1.024021D+01 MO Center= -1.3D+00, -1.3D+00, 2.7D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564513 4 C s 89 0.452257 4 C s 97 0.070670 4 C s 93 0.032950 4 C s 140 0.028677 6 C s 59 0.027368 3 C s Vector 9 Occ=2.000000D+00 E=-1.023188D+01 MO Center= -3.4D-01, -9.4D-01, 1.1D+00, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.564500 3 C s 60 0.452158 3 C s 68 0.062263 3 C s 189 -0.041862 9 C s 64 0.037572 3 C s 43 0.029969 2 C s 88 -0.027542 4 C s 228 0.026486 11 C s 72 -0.025945 3 C s Vector 10 Occ=2.000000D+00 E=-1.020942D+01 MO Center= 1.4D-01, 1.7D+00, -4.0D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.564458 9 C s 177 0.452165 9 C s 185 0.074036 9 C s 189 -0.044676 9 C s 140 0.040605 6 C s 181 0.031781 9 C s 127 0.028107 6 C s Vector 11 Occ=2.000000D+00 E=-1.020023D+01 MO Center= -9.3D-01, 2.3D+00, 1.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 0.564413 6 C s 128 0.452464 6 C s 136 0.063176 6 C s 189 -0.046889 9 C s 132 0.035766 6 C s 43 0.029492 2 C s 176 -0.028307 9 C s 72 -0.028011 3 C s 228 0.026869 11 C s Vector 12 Occ=2.000000D+00 E=-1.226470D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.398013 13 N s 307 0.267218 14 O s 336 0.261106 15 O s 311 0.160177 14 O s 340 0.152827 15 O s 282 0.141974 13 N s 274 -0.140477 13 N s 286 0.111933 13 N s 273 -0.093094 13 N s 303 -0.091977 14 O s Vector 13 Occ=2.000000D+00 E=-1.097361D+00 MO Center= 2.1D+00, 1.2D+00, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.471045 12 O s 253 0.306851 12 O s 6 0.174497 1 O s 245 -0.158863 12 O s 220 0.153087 11 C s 10 0.105176 1 O s 244 -0.103005 12 O s 35 0.091500 2 C s 380 0.079944 18 H s 224 0.077576 11 C s Vector 14 Occ=2.000000D+00 E=-1.064479D+00 MO Center= 1.8D+00, -4.3D-01, 1.5D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475057 1 O s 10 0.333754 1 O s 249 -0.195089 12 O s 2 -0.161427 1 O s 253 -0.150354 12 O s 39 0.118930 2 C s 35 0.117990 2 C s 1 -0.104609 1 O s 360 0.084784 16 H s 224 -0.073715 11 C s Vector 15 Occ=2.000000D+00 E=-1.052267D+00 MO Center= -1.4D+00, -1.1D+00, -1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -0.357892 15 O s 307 0.355623 14 O s 311 0.259978 14 O s 340 -0.254873 15 O s 279 0.191652 13 N px 275 0.134570 13 N px 303 -0.121568 14 O s 332 0.121889 15 O s 280 0.085827 13 N py 302 -0.078742 14 O s Vector 16 Occ=2.000000D+00 E=-8.574338D-01 MO Center= -5.8D-01, -7.8D-01, 3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.312137 4 C s 64 0.268705 3 C s 35 0.159051 2 C s 281 0.130714 13 N pz 68 0.123442 3 C s 89 -0.113559 4 C s 307 -0.111472 14 O s 220 0.105852 11 C s 60 -0.102367 3 C s 97 0.099570 4 C s Vector 17 Occ=2.000000D+00 E=-8.241617D-01 MO Center= -5.8D-02, 1.0D+00, -3.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.285742 9 C s 132 0.233084 6 C s 220 0.224304 11 C s 93 -0.171345 4 C s 185 0.146141 9 C s 249 -0.118694 12 O s 177 -0.112050 9 C s 35 0.100798 2 C s 278 -0.086566 13 N s 128 -0.084891 6 C s Vector 18 Occ=2.000000D+00 E=-7.722992D-01 MO Center= 5.2D-03, 3.2D-01, 2.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.257719 2 C s 132 -0.222872 6 C s 181 -0.171906 9 C s 64 0.159223 3 C s 278 -0.128396 13 N s 220 0.127120 11 C s 6 -0.122748 1 O s 93 -0.111412 4 C s 281 -0.108234 13 N pz 336 0.103219 15 O s Vector 19 Occ=2.000000D+00 E=-7.255170D-01 MO Center= -9.4D-02, -2.5D-01, 3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.269097 3 C s 220 -0.223617 11 C s 278 -0.183895 13 N s 336 0.131647 15 O s 68 0.128574 3 C s 96 0.124752 4 C pz 132 0.124991 6 C s 281 -0.124376 13 N pz 340 0.115773 15 O s 307 0.104809 14 O s Vector 20 Occ=2.000000D+00 E=-6.499791D-01 MO Center= 2.1D-01, 7.5D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.242470 6 C s 35 0.197298 2 C s 220 -0.157427 11 C s 181 -0.155991 9 C s 136 0.116044 6 C s 278 0.114748 13 N s 182 -0.104598 9 C px 93 -0.100066 4 C s 8 0.095723 1 O py 128 -0.085768 6 C s Vector 21 Occ=2.000000D+00 E=-6.218625D-01 MO Center= 3.8D-01, 5.2D-01, 2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.165016 6 C s 251 -0.161803 12 O py 228 -0.148478 11 C s 189 0.147135 9 C s 93 0.142206 4 C s 278 -0.137076 13 N s 43 -0.134663 2 C s 181 -0.131205 9 C s 185 -0.122187 9 C s 221 0.117617 11 C px Vector 22 Occ=2.000000D+00 E=-5.785670D-01 MO Center= -7.2D-02, -4.7D-01, -4.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 0.232563 14 O s 307 0.213933 14 O s 278 -0.204636 13 N s 340 0.156799 15 O s 336 0.149832 15 O s 93 0.131957 4 C s 308 0.131733 14 O px 64 -0.128399 3 C s 8 0.119044 1 O py 281 0.119570 13 N pz Vector 23 Occ=2.000000D+00 E=-5.643169D-01 MO Center= 5.3D-01, -6.4D-02, 6.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.180437 1 O py 181 0.126463 9 C s 4 0.124338 1 O py 7 -0.124171 1 O px 361 -0.124176 16 H s 38 0.121308 2 C pz 12 0.115381 1 O py 340 -0.110893 15 O s 336 -0.105443 15 O s 360 -0.097759 16 H s Vector 24 Occ=2.000000D+00 E=-5.433618D-01 MO Center= 2.1D-01, 2.9D-02, 6.7D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.154447 12 O py 281 -0.150746 13 N pz 221 -0.127352 11 C px 37 0.118630 2 C py 65 -0.118146 3 C px 96 0.111476 4 C pz 340 -0.110615 15 O s 255 0.107238 12 O py 247 0.106215 12 O py 308 -0.101353 14 O px Vector 25 Occ=2.000000D+00 E=-5.360269D-01 MO Center= -1.2D+00, -9.7D-01, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.301900 13 N py 276 0.197938 13 N py 284 0.186937 13 N py 309 0.144463 14 O py 338 0.143420 15 O py 313 0.114018 14 O py 342 0.105144 15 O py 305 0.097589 14 O py 95 0.096680 4 C py 334 0.095990 15 O py Vector 26 Occ=2.000000D+00 E=-5.268839D-01 MO Center= -1.1D+00, -8.9D-01, -8.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.212454 13 N px 340 0.202305 15 O s 311 -0.184408 14 O s 336 0.175113 15 O s 307 -0.163518 14 O s 94 0.140506 4 C px 275 0.138759 13 N px 339 -0.119896 15 O pz 67 -0.107389 3 C pz 310 0.107535 14 O pz Vector 27 Occ=2.000000D+00 E=-5.159507D-01 MO Center= 1.1D-01, 6.7D-01, -4.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.156075 11 C py 340 0.132573 15 O s 184 0.125651 9 C pz 135 0.122390 6 C pz 189 -0.117714 9 C s 336 0.114236 15 O s 250 -0.113312 12 O px 228 0.112692 11 C s 337 -0.113152 15 O px 38 0.109383 2 C pz Vector 28 Occ=2.000000D+00 E=-4.821306D-01 MO Center= -5.0D-02, 1.6D+00, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.189924 6 C px 182 -0.146519 9 C px 129 0.138697 6 C px 157 -0.134715 7 H s 253 0.123598 12 O s 134 -0.119577 6 C py 252 0.116449 12 O pz 156 -0.105770 7 H s 178 -0.105084 9 C px 184 0.099940 9 C pz Vector 29 Occ=2.000000D+00 E=-4.754687D-01 MO Center= -9.4D-01, -8.5D-01, -6.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.177154 4 C px 118 -0.153468 5 H s 67 -0.132923 3 C pz 90 0.128612 4 C px 279 -0.126791 13 N px 311 0.126672 14 O s 308 0.121602 14 O px 117 -0.117001 5 H s 337 0.110400 15 O px 340 -0.110337 15 O s Vector 30 Occ=2.000000D+00 E=-4.551584D-01 MO Center= 3.9D-01, -2.6D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.166726 1 O pz 10 0.161095 1 O s 37 0.155024 2 C py 13 0.131700 1 O pz 67 0.131056 3 C pz 371 0.126269 17 H s 5 0.115093 1 O pz 6 0.107674 1 O s 7 0.107591 1 O px 33 0.106164 2 C py Vector 31 Occ=2.000000D+00 E=-4.367620D-01 MO Center= 9.0D-01, 1.2D+00, 3.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.200798 12 O px 254 0.161907 12 O px 135 0.145959 6 C pz 251 -0.144910 12 O py 140 0.140269 6 C s 253 0.139511 12 O s 246 0.138409 12 O px 167 0.132377 8 H s 223 -0.110563 11 C pz 255 -0.110201 12 O py Vector 32 Occ=2.000000D+00 E=-4.212825D-01 MO Center= 6.5D-01, -3.9D-01, 1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.206844 1 O pz 13 0.175300 1 O pz 36 -0.168865 2 C px 189 -0.147417 9 C s 5 0.142494 1 O pz 66 0.135943 3 C py 10 0.130167 1 O s 32 -0.114891 2 C px 371 -0.114102 17 H s 70 0.111084 3 C py Vector 33 Occ=2.000000D+00 E=-3.957267D-01 MO Center= 1.2D+00, 1.5D+00, 2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.285312 12 O pz 189 0.263480 9 C s 256 0.250223 12 O pz 248 0.195009 12 O pz 72 0.172210 3 C s 43 -0.160251 2 C s 140 -0.150614 6 C s 228 -0.138323 11 C s 206 0.131439 10 H s 135 0.129960 6 C pz Vector 34 Occ=2.000000D+00 E=-3.780632D-01 MO Center= 8.4D-01, 1.5D+00, 2.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.169321 12 O pz 250 0.166194 12 O px 221 -0.144793 11 C px 254 0.141235 12 O px 256 0.141209 12 O pz 253 0.137357 12 O s 157 0.123004 7 H s 248 0.117222 12 O pz 246 0.116025 12 O px 183 -0.108978 9 C py Vector 35 Occ=2.000000D+00 E=-3.459896D-01 MO Center= 1.5D+00, -5.2D-01, 1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.302689 1 O px 11 0.282034 1 O px 189 0.262517 9 C s 3 0.209420 1 O px 41 -0.170794 2 C py 8 0.167252 1 O py 72 0.167091 3 C s 140 -0.148438 6 C s 12 0.145738 1 O py 43 -0.145667 2 C s Vector 36 Occ=2.000000D+00 E=-3.288477D-01 MO Center= -3.0D-01, -9.2D-01, 6.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.205015 3 C py 95 0.201581 4 C py 9 -0.174066 1 O pz 140 0.163303 6 C s 99 0.158777 4 C py 13 -0.154959 1 O pz 62 0.136281 3 C py 69 -0.136293 3 C px 70 0.135664 3 C py 91 0.134779 4 C py Vector 37 Occ=2.000000D+00 E=-3.239241D-01 MO Center= -7.6D-01, 3.2D-02, -1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 -0.200613 15 O py 309 0.189359 14 O py 342 -0.186379 15 O py 313 0.176615 14 O py 310 0.157478 14 O pz 314 0.152199 14 O pz 334 -0.137645 15 O py 305 0.130537 14 O py 183 -0.128930 9 C py 134 -0.117269 6 C py Vector 38 Occ=2.000000D+00 E=-3.150969D-01 MO Center= -1.3D+00, -1.1D+00, -1.5D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 0.305942 9 C s 339 -0.260399 15 O pz 310 -0.233713 14 O pz 343 -0.233979 15 O pz 314 -0.210289 14 O pz 43 -0.203920 2 C s 72 0.192129 3 C s 228 -0.185891 11 C s 335 -0.183703 15 O pz 306 -0.165447 14 O pz Vector 39 Occ=2.000000D+00 E=-3.038572D-01 MO Center= -1.1D+00, -6.2D-02, -1.0D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 0.331502 9 C s 72 0.230824 3 C s 43 -0.227289 2 C s 338 -0.215903 15 O py 228 -0.209701 11 C s 342 -0.196498 15 O py 339 0.185430 15 O pz 343 0.172382 15 O pz 308 -0.149282 14 O px 334 -0.149123 15 O py Vector 40 Occ=2.000000D+00 E=-2.904223D-01 MO Center= -1.1D+00, -2.9D-01, -1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 0.223764 14 O pz 314 0.221899 14 O pz 339 -0.202730 15 O pz 343 -0.196290 15 O pz 189 -0.190971 9 C s 337 0.175949 15 O px 306 0.153648 14 O pz 308 0.152767 14 O px 72 -0.149184 3 C s 341 0.147413 15 O px Vector 41 Occ=2.000000D+00 E=-2.334780D-01 MO Center= 6.3D-01, 6.7D-02, 5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.189247 2 C pz 42 0.173782 2 C pz 223 0.160183 11 C pz 227 0.155827 11 C pz 252 -0.155157 12 O pz 256 -0.151890 12 O pz 99 -0.140446 4 C py 95 -0.137999 4 C py 9 -0.133629 1 O pz 13 -0.130141 1 O pz Vector 42 Occ=0.000000D+00 E=-1.091758D-01 MO Center= -6.9D-01, -6.0D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 0.228642 13 N py 280 0.205656 13 N py 70 -0.202510 3 C py 342 -0.193552 15 O py 74 -0.185383 3 C py 313 -0.178616 14 O py 338 -0.178449 15 O py 66 -0.166786 3 C py 69 0.166245 3 C px 309 -0.159304 14 O py Vector 43 Occ=0.000000D+00 E=-4.341340D-02 MO Center= -1.7D-01, 1.1D+00, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -0.589343 9 C s 140 0.571177 6 C s 43 0.516218 2 C s 228 0.512696 11 C s 192 -0.360056 9 C pz 72 -0.345672 3 C s 373 -0.321804 17 H s 142 0.291091 6 C py 208 -0.292424 10 H s 75 0.247271 3 C pz Vector 44 Occ=0.000000D+00 E=-1.716346D-02 MO Center= 4.4D-01, -8.0D-01, 1.6D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.231114 6 C s 43 2.057189 2 C s 228 1.658778 11 C s 373 -1.561651 17 H s 189 -1.525858 9 C s 75 1.056602 3 C pz 120 -0.980342 5 H s 363 -0.920781 16 H s 45 -0.897603 2 C py 169 -0.862956 8 H s Vector 45 Occ=0.000000D+00 E=-1.552454D-02 MO Center= 3.8D-01, 5.2D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 1.404410 11 C s 140 -1.211255 6 C s 230 1.022868 11 C py 43 0.999561 2 C s 383 -0.861216 18 H s 190 -0.844884 9 C px 72 -0.577149 3 C s 103 0.433191 4 C py 192 -0.428866 9 C pz 143 0.387750 6 C pz Vector 46 Occ=0.000000D+00 E=-8.662440D-03 MO Center= 6.1D-01, 1.7D+00, 9.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 1.402549 11 C s 373 1.262126 17 H s 230 1.254142 11 C py 383 -1.259145 18 H s 140 1.223993 6 C s 72 -1.208787 3 C s 208 -1.199165 10 H s 192 -1.001403 9 C pz 43 0.989641 2 C s 189 -0.923372 9 C s Vector 47 Occ=0.000000D+00 E=-2.885784D-03 MO Center= -3.7D-01, -5.5D-01, 1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.524920 6 C s 120 -1.842530 5 H s 189 -1.589858 9 C s 44 -1.481897 2 C px 102 -1.274169 4 C px 363 1.181779 16 H s 169 -1.047787 8 H s 192 -0.854729 9 C pz 159 -0.835026 7 H s 373 -0.827446 17 H s Vector 48 Occ=0.000000D+00 E= 1.553928D-02 MO Center= -1.2D+00, 9.9D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -4.371503 9 C s 140 4.306059 6 C s 72 -2.985254 3 C s 169 -2.710353 8 H s 120 2.416004 5 H s 208 1.555561 10 H s 43 1.536250 2 C s 102 1.425833 4 C px 101 -1.418539 4 C s 228 1.054746 11 C s Vector 49 Occ=0.000000D+00 E= 1.736641D-02 MO Center= -2.8D-01, 1.7D+00, -2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.860740 7 H s 140 -2.222159 6 C s 169 -1.975808 8 H s 228 1.850234 11 C s 373 -1.664292 17 H s 143 1.653828 6 C pz 189 -1.559551 9 C s 191 1.462647 9 C py 43 1.396446 2 C s 208 1.258370 10 H s Vector 50 Occ=0.000000D+00 E= 2.982679D-02 MO Center= -1.7D+00, -9.3D-01, 8.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 5.455927 5 H s 373 -4.986196 17 H s 75 3.594423 3 C pz 102 3.104903 4 C px 228 2.747606 11 C s 140 -2.646485 6 C s 103 2.607798 4 C py 286 -2.202376 13 N s 208 -2.119044 10 H s 74 -2.046592 3 C py Vector 51 Occ=0.000000D+00 E= 3.934839D-02 MO Center= -3.5D-01, 7.3D-01, -5.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.904648 9 C s 159 4.335233 7 H s 208 -3.894782 10 H s 169 -3.737227 8 H s 43 -3.265613 2 C s 373 3.068691 17 H s 143 3.030960 6 C pz 228 -3.019366 11 C s 192 -2.548382 9 C pz 73 2.306635 3 C px Vector 52 Occ=0.000000D+00 E= 5.078814D-02 MO Center= -6.4D-02, 2.7D-01, -2.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.345519 6 C s 208 -4.455620 10 H s 192 -4.239306 9 C pz 189 -4.112565 9 C s 43 3.497638 2 C s 228 2.642945 11 C s 169 -2.547639 8 H s 73 -2.185282 3 C px 159 2.189433 7 H s 141 1.936497 6 C px Vector 53 Occ=0.000000D+00 E= 6.424339D-02 MO Center= 5.3D-01, 1.2D+00, 8.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 5.216119 6 C s 159 4.342887 7 H s 169 -3.479154 8 H s 141 2.727948 6 C px 192 -2.636835 9 C pz 208 -2.510229 10 H s 189 -2.266496 9 C s 229 2.159278 11 C px 142 -2.107641 6 C py 143 2.070058 6 C pz Vector 54 Occ=0.000000D+00 E= 6.632518D-02 MO Center= 2.5D-01, -4.1D-01, 7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.836357 9 C s 140 -10.535480 6 C s 43 -8.809073 2 C s 228 -6.922603 11 C s 72 6.526941 3 C s 45 3.881413 2 C py 192 3.128253 9 C pz 73 2.887807 3 C px 286 2.607603 13 N s 141 -2.580937 6 C px Vector 55 Occ=0.000000D+00 E= 7.430890D-02 MO Center= -5.2D-02, 1.1D+00, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.133423 9 C s 140 -9.698170 6 C s 72 7.921633 3 C s 43 -7.303492 2 C s 228 -5.499910 11 C s 120 -3.137519 5 H s 192 3.141372 9 C pz 141 -2.470711 6 C px 373 2.446935 17 H s 73 2.267015 3 C px Vector 56 Occ=0.000000D+00 E= 8.158596D-02 MO Center= -1.0D-01, -1.2D+00, 8.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -12.056576 9 C s 140 11.463772 6 C s 43 9.539276 2 C s 228 7.393653 11 C s 72 -6.512411 3 C s 75 4.331015 3 C pz 373 -4.339797 17 H s 45 -4.296298 2 C py 192 -3.987791 9 C pz 286 3.313272 13 N s Vector 57 Occ=0.000000D+00 E= 8.475593D-02 MO Center= -2.2D-01, 7.1D-01, 4.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.359414 6 C s 189 -3.335398 9 C s 75 2.539218 3 C pz 102 -2.550128 4 C px 120 -2.419337 5 H s 373 -2.374118 17 H s 383 2.106705 18 H s 230 -1.989403 11 C py 43 1.973710 2 C s 74 -1.942818 3 C py Vector 58 Occ=0.000000D+00 E= 8.979960D-02 MO Center= 9.6D-02, 3.1D-01, 6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.884525 6 C s 228 -4.632757 11 C s 231 3.307147 11 C pz 43 -3.036908 2 C s 141 3.041268 6 C px 101 -3.009449 4 C s 230 -2.803418 11 C py 104 2.744762 4 C pz 189 -2.708949 9 C s 142 -2.273281 6 C py Vector 59 Occ=0.000000D+00 E= 9.815428D-02 MO Center= -3.0D-01, -6.1D-01, 1.1D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.234762 9 C s 72 8.826893 3 C s 228 -6.653217 11 C s 43 -6.317110 2 C s 140 -4.870414 6 C s 373 -4.551471 17 H s 230 -4.194449 11 C py 286 -3.509449 13 N s 192 3.141166 9 C pz 75 2.998426 3 C pz Vector 60 Occ=0.000000D+00 E= 9.933677D-02 MO Center= 2.4D-01, 6.1D-01, 4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.492900 6 C s 44 -4.699437 2 C px 102 -4.385959 4 C px 120 -4.334789 5 H s 286 3.838373 13 N s 229 3.573848 11 C px 230 3.163428 11 C py 228 2.866362 11 C s 257 -2.809316 12 O s 189 -2.694724 9 C s Vector 61 Occ=0.000000D+00 E= 1.035875D-01 MO Center= -2.8D-01, 1.1D+00, -7.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.464367 11 C s 189 -8.196726 9 C s 43 7.769607 2 C s 72 -6.743102 3 C s 192 -5.373278 9 C pz 208 -4.024638 10 H s 315 3.845174 14 O s 230 3.710478 11 C py 286 -3.405383 13 N s 102 3.105461 4 C px Vector 62 Occ=0.000000D+00 E= 1.091503D-01 MO Center= 9.3D-01, -6.1D-02, 2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.634918 6 C s 228 -10.125353 11 C s 43 -9.039883 2 C s 72 7.271394 3 C s 229 7.088421 11 C px 230 -6.636418 11 C py 190 5.357818 9 C px 189 4.965003 9 C s 286 -3.856532 13 N s 231 3.546774 11 C pz Vector 63 Occ=0.000000D+00 E= 1.161189D-01 MO Center= -5.9D-04, -1.1D-01, 9.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.657964 9 C s 72 10.051054 3 C s 228 -9.183433 11 C s 43 -8.569679 2 C s 44 5.985315 2 C px 75 -4.520372 3 C pz 159 -3.595832 7 H s 141 -3.441357 6 C px 120 -3.422385 5 H s 74 2.802276 3 C py Vector 64 Occ=0.000000D+00 E= 1.239994D-01 MO Center= -6.7D-01, -5.0D-02, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 14.658293 6 C s 228 -8.700263 11 C s 43 -6.601094 2 C s 190 6.541814 9 C px 230 -4.875537 11 C py 101 -3.956581 4 C s 120 3.779084 5 H s 191 -3.775245 9 C py 286 -3.737923 13 N s 103 3.538037 4 C py Vector 65 Occ=0.000000D+00 E= 1.273003D-01 MO Center= 1.5D-02, 1.4D+00, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.538508 6 C s 190 10.111030 9 C px 208 -7.888905 10 H s 192 -7.272776 9 C pz 231 6.274140 11 C pz 191 -5.569518 9 C py 189 -5.022161 9 C s 169 4.289375 8 H s 228 -4.058111 11 C s 141 4.031985 6 C px Vector 66 Occ=0.000000D+00 E= 1.290885D-01 MO Center= 4.9D-01, 3.8D-01, 4.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 28.052639 9 C s 140 -22.363517 6 C s 72 15.926462 3 C s 43 -11.853949 2 C s 44 7.710875 2 C px 228 -7.323729 11 C s 190 -5.432544 9 C px 141 -5.335825 6 C px 73 4.617680 3 C px 45 4.011224 2 C py Vector 67 Occ=0.000000D+00 E= 1.304781D-01 MO Center= -1.2D+00, -2.1D-01, 6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.483082 9 C s 140 -10.361361 6 C s 43 -8.972148 2 C s 228 -7.125962 11 C s 72 6.466330 3 C s 373 6.422366 17 H s 169 5.940942 8 H s 75 -5.863528 3 C pz 192 5.877947 9 C pz 73 5.095152 3 C px Vector 68 Occ=0.000000D+00 E= 1.331225D-01 MO Center= -1.2D+00, 2.6D+00, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -9.714648 9 C s 43 9.464763 2 C s 228 9.347198 11 C s 72 -7.723626 3 C s 140 7.219210 6 C s 159 -5.281783 7 H s 190 -3.712115 9 C px 169 -3.565023 8 H s 192 -3.579923 9 C pz 44 -3.524969 2 C px Vector 69 Occ=0.000000D+00 E= 1.391887D-01 MO Center= -5.0D-01, -7.3D-01, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 10.717302 11 C s 286 -9.259601 13 N s 43 7.998558 2 C s 140 -7.855805 6 C s 120 7.622191 5 H s 75 6.766590 3 C pz 102 6.074447 4 C px 104 -6.034960 4 C pz 189 -6.037000 9 C s 229 -5.545921 11 C px Vector 70 Occ=0.000000D+00 E= 1.466179D-01 MO Center= -3.0D-01, 9.5D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.103563 9 C s 72 10.680478 3 C s 43 -9.049801 2 C s 140 -8.680960 6 C s 228 -6.566162 11 C s 143 6.281075 6 C pz 229 6.119865 11 C px 169 -5.884088 8 H s 73 5.119542 3 C px 75 -4.221424 3 C pz Vector 71 Occ=0.000000D+00 E= 1.504700D-01 MO Center= -4.2D-01, 1.2D+00, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 19.318772 6 C s 228 -17.215836 11 C s 43 -13.428134 2 C s 190 12.407531 9 C px 143 -10.588122 6 C pz 191 -10.137990 9 C py 192 8.427868 9 C pz 231 8.292431 11 C pz 208 8.151410 10 H s 72 7.650741 3 C s Vector 72 Occ=0.000000D+00 E= 1.543299D-01 MO Center= -2.8D-01, -1.6D-01, 8.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 12.036410 11 C s 43 10.088228 2 C s 189 -10.083252 9 C s 231 -7.701836 11 C pz 120 7.061888 5 H s 373 -6.902148 17 H s 72 -6.766306 3 C s 102 6.290160 4 C px 190 -6.310489 9 C px 140 -6.254342 6 C s Vector 73 Occ=0.000000D+00 E= 1.597879D-01 MO Center= -5.4D-01, 7.6D-02, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.903476 9 C s 140 -15.252274 6 C s 43 -11.246599 2 C s 72 10.327371 3 C s 228 -9.065224 11 C s 192 7.613191 9 C pz 73 6.938537 3 C px 45 6.264458 2 C py 286 5.981711 13 N s 315 -4.570134 14 O s Vector 74 Occ=0.000000D+00 E= 1.723200D-01 MO Center= -6.9D-01, -2.8D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 22.502244 6 C s 228 -11.381452 11 C s 286 10.783033 13 N s 75 -7.913279 3 C pz 190 7.785648 9 C px 101 -7.330336 4 C s 104 6.727974 4 C pz 344 -6.501416 15 O s 43 -5.923437 2 C s 74 5.826427 3 C py Vector 75 Occ=0.000000D+00 E= 1.821960D-01 MO Center= 5.4D-01, 8.7D-02, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 25.642320 11 C s 189 -24.701513 9 C s 43 23.314604 2 C s 72 -16.941190 3 C s 230 12.568964 11 C py 190 -10.425110 9 C px 286 -9.874178 13 N s 231 -9.217077 11 C pz 45 -7.183020 2 C py 73 -5.952116 3 C px Vector 76 Occ=0.000000D+00 E= 1.843358D-01 MO Center= 1.1D-01, 1.5D-01, 8.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 45.985286 9 C s 228 -41.566253 11 C s 43 -40.581407 2 C s 72 34.992143 3 C s 230 -11.723308 11 C py 190 11.222225 9 C px 231 10.647705 11 C pz 191 -10.280505 9 C py 73 10.165836 3 C px 229 8.742760 11 C px Vector 77 Occ=0.000000D+00 E= 1.872503D-01 MO Center= -5.8D-02, -6.7D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 35.074066 6 C s 189 -25.283185 9 C s 72 -11.863263 3 C s 190 11.620416 9 C px 141 7.279922 6 C px 142 -6.540982 6 C py 192 -6.371307 9 C pz 44 -6.155177 2 C px 43 5.883280 2 C s 73 -5.266643 3 C px Vector 78 Occ=0.000000D+00 E= 1.987169D-01 MO Center= 1.5D-01, 9.1D-01, 4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 41.126275 6 C s 189 -25.795491 9 C s 190 14.640641 9 C px 72 -10.548725 3 C s 141 9.325043 6 C px 192 -8.695740 9 C pz 73 -8.522432 3 C px 231 8.441046 11 C pz 286 -8.435505 13 N s 191 -7.832388 9 C py Vector 79 Occ=0.000000D+00 E= 1.998005D-01 MO Center= 4.2D-03, 4.8D-01, 4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 38.292470 6 C s 190 16.068775 9 C px 189 -12.472176 9 C s 228 -11.255493 11 C s 231 10.662909 11 C pz 44 -8.057147 2 C px 230 -7.530309 11 C py 229 6.626811 11 C px 192 -5.613053 9 C pz 191 -4.953977 9 C py Vector 80 Occ=0.000000D+00 E= 2.155969D-01 MO Center= -4.0D-01, 2.2D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 15.291940 6 C s 189 -11.347133 9 C s 43 4.914750 2 C s 142 -4.737719 6 C py 192 -4.684152 9 C pz 141 4.595917 6 C px 169 -4.565762 8 H s 143 4.477143 6 C pz 286 -4.479747 13 N s 44 -4.299112 2 C px Vector 81 Occ=0.000000D+00 E= 2.232704D-01 MO Center= -3.2D-01, -6.1D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 14.742398 13 N s 72 -5.305473 3 C s 104 3.821192 4 C pz 143 3.735653 6 C pz 45 3.710550 2 C py 73 3.614199 3 C px 315 -3.333789 14 O s 44 -3.296054 2 C px 189 -3.236695 9 C s 192 -2.929095 9 C pz Vector 82 Occ=0.000000D+00 E= 2.315143D-01 MO Center= -3.1D-01, -4.1D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 29.472248 6 C s 189 -16.425781 9 C s 286 15.288437 13 N s 72 -9.019106 3 C s 229 8.532360 11 C px 190 7.919896 9 C px 101 -7.426376 4 C s 45 -7.176732 2 C py 44 -6.721095 2 C px 141 6.472009 6 C px Vector 83 Occ=0.000000D+00 E= 2.435602D-01 MO Center= 7.7D-01, 3.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 19.052334 11 C s 43 15.502449 2 C s 189 -14.291830 9 C s 190 -11.202273 9 C px 72 -10.345668 3 C s 191 9.485392 9 C py 286 -8.974176 13 N s 192 -8.196784 9 C pz 140 -7.489496 6 C s 143 7.205066 6 C pz Vector 84 Occ=0.000000D+00 E= 2.450581D-01 MO Center= 3.3D-01, 3.6D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.795823 9 C s 72 9.195462 3 C s 43 -7.935781 2 C s 229 7.606607 11 C px 73 7.519134 3 C px 228 -6.430196 11 C s 286 5.834778 13 N s 74 5.736579 3 C py 44 -5.428297 2 C px 102 -5.362178 4 C px Vector 85 Occ=0.000000D+00 E= 2.525487D-01 MO Center= -9.2D-01, -8.8D-01, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 42.185748 6 C s 189 -26.315819 9 C s 190 14.466038 9 C px 286 14.328796 13 N s 72 -12.803263 3 C s 102 -8.452350 4 C px 231 7.988151 11 C pz 44 -7.690395 2 C px 45 -7.657258 2 C py 120 -7.355737 5 H s Vector 86 Occ=0.000000D+00 E= 2.556441D-01 MO Center= 1.0D+00, 3.4D-01, 5.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.184383 9 C s 72 14.824655 3 C s 43 -13.605665 2 C s 228 -13.074439 11 C s 286 -8.067805 13 N s 191 -4.755777 9 C py 44 4.689101 2 C px 231 4.636158 11 C pz 224 -4.097761 11 C s 315 3.386885 14 O s Vector 87 Occ=0.000000D+00 E= 2.673749D-01 MO Center= -7.9D-01, -8.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 9.445890 3 C pz 189 -7.874688 9 C s 43 7.780802 2 C s 286 7.397012 13 N s 373 -6.967106 17 H s 228 6.909989 11 C s 68 5.225540 3 C s 72 -4.536698 3 C s 315 -3.730878 14 O s 73 -3.615167 3 C px Vector 88 Occ=0.000000D+00 E= 2.792308D-01 MO Center= -4.7D-01, -1.6D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 18.452776 6 C s 189 -15.716814 9 C s 287 -8.641899 13 N px 190 6.843058 9 C px 72 -6.625699 3 C s 315 6.595269 14 O s 344 -6.374469 15 O s 101 -6.266334 4 C s 143 -5.273410 6 C pz 44 -5.120921 2 C px Vector 89 Occ=0.000000D+00 E= 2.859378D-01 MO Center= -1.2D-01, -3.6D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 9.483091 6 C s 75 5.465572 3 C pz 190 4.039611 9 C px 46 -4.008600 2 C pz 230 -3.859321 11 C py 231 3.446356 11 C pz 191 -3.170147 9 C py 228 -3.034765 11 C s 373 -2.986987 17 H s 68 2.395807 3 C s Vector 90 Occ=0.000000D+00 E= 2.924740D-01 MO Center= -1.8D-01, 2.9D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 14.657625 11 C s 43 13.317562 2 C s 140 -11.508126 6 C s 192 -8.094169 9 C pz 189 -7.360869 9 C s 72 -7.295808 3 C s 191 6.571227 9 C py 229 -6.151232 11 C px 143 5.714830 6 C pz 230 5.265841 11 C py Vector 91 Occ=0.000000D+00 E= 2.965698D-01 MO Center= 1.0D+00, 2.5D-01, 8.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.879783 9 C s 43 -16.605697 2 C s 140 -16.270839 6 C s 228 -14.789953 11 C s 72 12.563265 3 C s 192 7.662004 9 C pz 44 6.823821 2 C px 73 6.425922 3 C px 75 -5.739699 3 C pz 74 5.486793 3 C py Vector 92 Occ=0.000000D+00 E= 3.037256D-01 MO Center= -4.3D-01, -9.2D-01, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 25.182043 11 C s 43 22.491789 2 C s 189 -18.767101 9 C s 72 -16.052556 3 C s 140 -13.225711 6 C s 230 10.623927 11 C py 190 -9.115607 9 C px 102 9.039931 4 C px 231 -7.343242 11 C pz 287 -7.019152 13 N px Vector 93 Occ=0.000000D+00 E= 3.061220D-01 MO Center= -3.2D-01, -1.9D-01, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 20.314717 6 C s 228 -9.157800 11 C s 75 -6.841747 3 C pz 44 -6.784297 2 C px 43 -5.286415 2 C s 189 -5.241977 9 C s 229 5.190178 11 C px 190 4.659154 9 C px 230 -4.572134 11 C py 104 4.537633 4 C pz Vector 94 Occ=0.000000D+00 E= 3.185995D-01 MO Center= 2.2D-01, -7.1D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 16.499230 11 C s 43 13.717708 2 C s 140 -10.091762 6 C s 72 -9.003756 3 C s 231 -8.594069 11 C pz 190 -8.186455 9 C px 189 -6.481494 9 C s 289 6.122701 13 N pz 75 5.515151 3 C pz 230 4.933269 11 C py Vector 95 Occ=0.000000D+00 E= 3.208015D-01 MO Center= 2.2D-01, 3.4D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 8.525568 11 C px 230 -6.441993 11 C py 14 -6.160066 1 O s 228 -5.083216 11 C s 44 -4.711530 2 C px 288 4.591151 13 N py 192 4.408166 9 C pz 207 3.913570 10 H s 208 3.755604 10 H s 191 3.561042 9 C py Vector 96 Occ=0.000000D+00 E= 3.251313D-01 MO Center= 6.4D-01, 4.5D-01, 7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 14.098428 9 C s 140 -11.250636 6 C s 43 -9.096586 2 C s 72 8.402844 3 C s 75 -6.852374 3 C pz 228 -6.406075 11 C s 229 6.247845 11 C px 192 5.696646 9 C pz 74 4.955647 3 C py 73 4.905331 3 C px Vector 97 Occ=0.000000D+00 E= 3.353074D-01 MO Center= -5.0D-01, -2.3D-01, -1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 20.597741 6 C s 189 -14.214773 9 C s 190 10.325362 9 C px 230 -7.863922 11 C py 143 -7.376547 6 C pz 72 -6.289182 3 C s 228 -5.227891 11 C s 231 5.135892 11 C pz 101 -4.879843 4 C s 286 4.122670 13 N s Vector 98 Occ=0.000000D+00 E= 3.379581D-01 MO Center= 1.6D+00, 1.5D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 30.727541 9 C s 72 22.205160 3 C s 43 -20.101315 2 C s 228 -19.956367 11 C s 44 8.660879 2 C px 231 8.031206 11 C pz 230 -6.086038 11 C py 190 5.595685 9 C px 191 -5.123641 9 C py 257 -3.831818 12 O s Vector 99 Occ=0.000000D+00 E= 3.417359D-01 MO Center= 8.0D-01, 2.1D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 22.643627 11 C s 43 19.102642 2 C s 189 -16.187585 9 C s 72 -13.717172 3 C s 140 -13.718890 6 C s 231 -12.994203 11 C pz 230 8.579571 11 C py 257 -8.180231 12 O s 286 -8.064832 13 N s 73 -7.582511 3 C px Vector 100 Occ=0.000000D+00 E= 3.431369D-01 MO Center= 4.6D-01, 6.0D-01, 6.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.062101 12 O s 97 5.575362 4 C s 192 5.381831 9 C pz 289 -5.392932 13 N pz 382 -5.395728 18 H s 143 -5.276893 6 C pz 46 5.022501 2 C pz 140 -4.849553 6 C s 229 -4.577492 11 C px 44 4.276977 2 C px Vector 101 Occ=0.000000D+00 E= 3.547726D-01 MO Center= -8.1D-01, -4.3D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 8.728584 13 N px 75 8.577445 3 C pz 315 -8.538146 14 O s 228 8.414621 11 C s 104 -7.673095 4 C pz 43 6.761173 2 C s 189 -6.652418 9 C s 140 -6.236575 6 C s 344 5.388813 15 O s 74 -5.244447 3 C py Vector 102 Occ=0.000000D+00 E= 3.619377D-01 MO Center= 5.5D-01, 3.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 26.059871 6 C s 192 -9.722818 9 C pz 286 -9.641534 13 N s 190 8.000943 9 C px 230 -6.736714 11 C py 189 -6.666763 9 C s 141 6.416734 6 C px 208 -6.311694 10 H s 142 -5.356488 6 C py 44 -5.161767 2 C px Vector 103 Occ=0.000000D+00 E= 3.770719D-01 MO Center= -8.5D-02, 1.2D+00, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.770454 9 C s 43 -18.494132 2 C s 228 -17.674188 11 C s 72 17.158353 3 C s 140 -9.567319 6 C s 286 -8.904413 13 N s 185 7.654750 9 C s 44 7.264361 2 C px 136 -7.103073 6 C s 191 -6.363073 9 C py Vector 104 Occ=0.000000D+00 E= 3.844243D-01 MO Center= 6.6D-01, -3.3D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -14.164225 9 C s 43 13.187005 2 C s 72 -11.961099 3 C s 228 11.584618 11 C s 14 -8.709189 1 O s 140 8.375356 6 C s 286 7.912924 13 N s 257 -6.987910 12 O s 104 5.952661 4 C pz 230 5.350392 11 C py Vector 105 Occ=0.000000D+00 E= 3.865643D-01 MO Center= 5.4D-02, -1.7D-01, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.639286 6 C s 189 -9.006654 9 C s 192 -8.993423 9 C pz 72 -6.633260 3 C s 315 -6.483679 14 O s 286 6.385275 13 N s 230 -6.103350 11 C py 208 -5.786371 10 H s 143 4.788077 6 C pz 142 -4.541126 6 C py Vector 106 Occ=0.000000D+00 E= 3.968922D-01 MO Center= -3.3D-01, -3.7D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 21.358810 13 N s 189 17.094321 9 C s 315 -12.831386 14 O s 43 -11.581715 2 C s 228 -10.971173 11 C s 140 -10.613828 6 C s 72 7.229338 3 C s 73 7.083508 3 C px 39 -5.113631 2 C s 104 4.981535 4 C pz Vector 107 Occ=0.000000D+00 E= 4.146733D-01 MO Center= 2.3D-02, 4.4D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.913100 13 N s 189 8.944936 9 C s 344 -7.563032 15 O s 140 -6.489802 6 C s 43 -6.378412 2 C s 228 -5.592185 11 C s 72 5.421564 3 C s 14 4.272099 1 O s 46 -3.863809 2 C pz 229 3.746630 11 C px Vector 108 Occ=0.000000D+00 E= 4.298981D-01 MO Center= -8.5D-02, -2.9D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 18.200015 13 N s 189 14.035645 9 C s 43 -9.898332 2 C s 228 -9.842544 11 C s 344 -9.062478 15 O s 72 8.146885 3 C s 73 8.154220 3 C px 68 -8.076773 3 C s 140 -8.085959 6 C s 104 7.094671 4 C pz Vector 109 Occ=0.000000D+00 E= 4.367184D-01 MO Center= 3.2D-01, 4.7D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -14.648952 13 N s 228 13.457152 11 C s 257 -9.700169 12 O s 68 -8.712608 3 C s 43 8.660863 2 C s 140 -8.678831 6 C s 230 7.760459 11 C py 189 -6.063116 9 C s 315 6.059010 14 O s 190 -5.934435 9 C px Vector 110 Occ=0.000000D+00 E= 4.541100D-01 MO Center= -1.8D-01, -7.7D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 28.988051 9 C s 72 17.598816 3 C s 43 -17.102640 2 C s 140 -16.815616 6 C s 286 -15.614497 13 N s 228 -12.971251 11 C s 344 8.652625 15 O s 44 8.198503 2 C px 45 7.845380 2 C py 192 6.824318 9 C pz Vector 111 Occ=0.000000D+00 E= 4.648256D-01 MO Center= -4.5D-01, 3.1D-01, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.503682 9 C s 228 -16.987202 11 C s 344 -14.966149 15 O s 43 -14.861448 2 C s 72 12.110399 3 C s 286 11.168740 13 N s 287 -9.323382 13 N px 315 6.968318 14 O s 185 -6.767728 9 C s 140 6.431654 6 C s Vector 112 Occ=0.000000D+00 E= 4.805798D-01 MO Center= -7.1D-01, -1.1D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 12.841122 15 O s 287 10.920330 13 N px 315 -10.158503 14 O s 97 -6.631998 4 C s 140 -6.100485 6 C s 101 5.927532 4 C s 228 5.757948 11 C s 288 5.650106 13 N py 39 5.354428 2 C s 43 4.654624 2 C s Vector 113 Occ=0.000000D+00 E= 4.848098D-01 MO Center= 3.5D-01, 8.9D-01, 5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 30.941982 9 C s 140 -24.781516 6 C s 72 18.065313 3 C s 43 -15.257493 2 C s 228 -10.766163 11 C s 39 -9.736105 2 C s 185 -8.950907 9 C s 44 8.498208 2 C px 192 7.299832 9 C pz 286 -6.860068 13 N s Vector 114 Occ=0.000000D+00 E= 4.901273D-01 MO Center= -9.0D-03, 3.2D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 21.418109 11 C s 43 19.686993 2 C s 189 -17.043419 9 C s 72 -15.737918 3 C s 140 -12.964288 6 C s 344 -11.261982 15 O s 315 8.790167 14 O s 229 -8.533115 11 C px 231 -8.495124 11 C pz 287 -8.247491 13 N px Vector 115 Occ=0.000000D+00 E= 4.969122D-01 MO Center= 1.0D-01, 1.9D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.928992 9 C s 140 -19.081159 6 C s 72 13.132488 3 C s 43 -11.403752 2 C s 68 -8.942665 3 C s 228 -8.034419 11 C s 315 -7.892739 14 O s 192 6.167832 9 C pz 44 5.953801 2 C px 73 5.053512 3 C px Vector 116 Occ=0.000000D+00 E= 5.017859D-01 MO Center= -5.4D-01, 3.2D-02, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 11.091551 15 O s 224 -7.219590 11 C s 287 6.329414 13 N px 286 -6.244675 13 N s 315 -5.301432 14 O s 69 4.705103 3 C px 228 4.459738 11 C s 136 -4.271573 6 C s 43 4.188275 2 C s 14 -3.721115 1 O s Vector 117 Occ=0.000000D+00 E= 5.122942D-01 MO Center= -3.8D-01, 1.2D+00, 4.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 8.971908 6 C s 43 -6.526855 2 C s 228 -6.189873 11 C s 97 5.857741 4 C s 189 5.665110 9 C s 224 -5.502463 11 C s 72 5.319745 3 C s 39 4.727325 2 C s 185 -4.665979 9 C s 315 4.289457 14 O s Vector 118 Occ=0.000000D+00 E= 5.207745D-01 MO Center= 1.2D-01, 9.7D-02, 5.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.807789 9 C s 43 -10.504928 2 C s 72 9.708754 3 C s 228 -9.292568 11 C s 224 7.805900 11 C s 97 7.203486 4 C s 344 7.041342 15 O s 315 -6.592408 14 O s 68 -6.033702 3 C s 140 -5.392102 6 C s Vector 119 Occ=0.000000D+00 E= 5.314400D-01 MO Center= 8.2D-01, 3.3D-01, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.853760 9 C s 382 4.210008 18 H s 14 -3.876259 1 O s 72 3.889836 3 C s 41 -2.886417 2 C py 226 -2.744418 11 C py 185 2.717223 9 C s 228 -2.705990 11 C s 191 -2.559188 9 C py 68 -2.543620 3 C s Vector 120 Occ=0.000000D+00 E= 5.414063D-01 MO Center= -7.6D-01, 1.2D+00, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 22.637908 6 C s 228 -12.134895 11 C s 190 9.492634 9 C px 136 -9.094023 6 C s 43 -7.535522 2 C s 231 6.524388 11 C pz 97 6.223901 4 C s 230 -5.176298 11 C py 191 -4.303044 9 C py 185 3.839590 9 C s Vector 121 Occ=0.000000D+00 E= 5.502659D-01 MO Center= 4.7D-01, 2.1D-02, 6.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -8.389430 9 C s 140 8.024217 6 C s 43 5.899060 2 C s 344 -5.452429 15 O s 44 -5.112192 2 C px 72 -4.763598 3 C s 192 -4.702549 9 C pz 228 4.665556 11 C s 185 4.611414 9 C s 287 -4.190946 13 N px Vector 122 Occ=0.000000D+00 E= 5.528289D-01 MO Center= -8.3D-02, 7.9D-01, 1.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 14.007354 11 C s 189 -13.483923 9 C s 43 13.081775 2 C s 72 -10.819579 3 C s 39 7.747121 2 C s 136 7.063469 6 C s 140 -5.853535 6 C s 191 5.675302 9 C py 190 -4.992443 9 C px 231 -4.792829 11 C pz Vector 123 Occ=0.000000D+00 E= 5.599985D-01 MO Center= -6.6D-01, -1.0D+00, 1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 14.399515 13 N s 97 -12.754212 4 C s 140 -11.850381 6 C s 189 9.165395 9 C s 282 5.369416 13 N s 289 4.358182 13 N pz 73 3.976205 3 C px 344 -3.903601 15 O s 75 3.435749 3 C pz 100 3.451283 4 C pz Vector 124 Occ=0.000000D+00 E= 5.691403D-01 MO Center= 1.9D-01, 1.2D+00, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 35.857190 6 C s 189 -32.495845 9 C s 72 -17.333277 3 C s 43 9.965316 2 C s 44 -9.833463 2 C px 224 8.934575 11 C s 190 7.827934 9 C px 136 7.691271 6 C s 286 7.458854 13 N s 39 -7.159122 2 C s Vector 125 Occ=0.000000D+00 E= 5.717853D-01 MO Center= -1.2D-01, 4.4D-01, 1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.435149 2 C s 185 6.044718 9 C s 68 -5.674789 3 C s 97 -5.425730 4 C s 228 -4.737237 11 C s 43 -4.702403 2 C s 229 3.826812 11 C px 75 -3.422544 3 C pz 289 2.953959 13 N pz 373 2.834628 17 H s Vector 126 Occ=0.000000D+00 E= 5.798377D-01 MO Center= -4.9D-02, 8.6D-02, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.967129 9 C s 72 11.703563 3 C s 286 -8.363716 13 N s 43 -8.302747 2 C s 224 -8.040968 11 C s 344 7.814105 15 O s 140 -7.237281 6 C s 228 -6.113562 11 C s 287 5.506482 13 N px 315 -5.290171 14 O s Vector 127 Occ=0.000000D+00 E= 6.051318D-01 MO Center= -1.6D-01, 2.3D-01, 6.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.693626 9 C s 43 -5.237608 2 C s 228 -5.084215 11 C s 39 -4.805028 2 C s 72 4.334869 3 C s 140 2.417546 6 C s 68 -2.335844 3 C s 191 -2.318428 9 C py 344 -2.167703 15 O s 45 2.149985 2 C py Vector 128 Occ=0.000000D+00 E= 6.066426D-01 MO Center= -6.4D-02, 4.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -12.144772 9 C s 228 12.157997 11 C s 43 12.041514 2 C s 72 -8.437559 3 C s 229 -5.698893 11 C px 39 -5.650122 2 C s 73 -4.761356 3 C px 230 4.513955 11 C py 192 -4.425053 9 C pz 287 -4.440529 13 N px Vector 129 Occ=0.000000D+00 E= 6.182477D-01 MO Center= 2.7D-01, 5.6D-01, -4.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.490772 2 C s 228 -6.800589 11 C s 43 -6.281518 2 C s 229 5.783877 11 C px 68 -5.749787 3 C s 207 4.620839 10 H s 230 -4.015063 11 C py 75 -3.411983 3 C pz 362 3.319388 16 H s 72 3.252274 3 C s Vector 130 Occ=0.000000D+00 E= 6.353518D-01 MO Center= -1.8D-01, 1.1D+00, 2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.783241 9 C s 43 -7.443620 2 C s 228 -6.751061 11 C s 72 6.480530 3 C s 68 -4.710211 3 C s 75 -4.124565 3 C pz 39 4.023655 2 C s 224 -4.028376 11 C s 140 -3.390547 6 C s 97 -3.340613 4 C s Vector 131 Occ=0.000000D+00 E= 6.437796D-01 MO Center= -5.7D-03, 3.8D-01, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.585710 6 C s 224 10.089664 11 C s 97 7.395448 4 C s 189 -5.666427 9 C s 190 5.553101 9 C px 40 3.890584 2 C px 39 -3.573866 2 C s 191 -3.220155 9 C py 286 -3.154608 13 N s 289 -3.157210 13 N pz Vector 132 Occ=0.000000D+00 E= 6.495915D-01 MO Center= 4.0D-01, 8.7D-01, 2.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 23.394694 9 C s 224 -15.289691 11 C s 43 -13.790787 2 C s 140 -12.841329 6 C s 72 12.587827 3 C s 228 -11.776518 11 C s 68 -9.582892 3 C s 73 7.356718 3 C px 75 -6.497525 3 C pz 39 6.274578 2 C s Vector 133 Occ=0.000000D+00 E= 6.517423D-01 MO Center= -1.0D+00, -1.2D+00, 8.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.771407 13 N s 75 -8.339840 3 C pz 104 8.078812 4 C pz 102 -7.472652 4 C px 103 -6.553186 4 C py 74 6.429072 3 C py 119 -6.303392 5 H s 120 -6.245924 5 H s 315 -6.160675 14 O s 185 -6.039969 9 C s Vector 134 Occ=0.000000D+00 E= 6.708913D-01 MO Center= -2.3D-01, 1.5D-01, 4.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 25.186270 6 C s 224 -14.887617 11 C s 189 -12.510496 9 C s 39 11.586539 2 C s 185 11.229429 9 C s 190 7.344986 9 C px 231 6.567465 11 C pz 97 5.909930 4 C s 45 -5.288566 2 C py 102 -5.260602 4 C px Vector 135 Occ=0.000000D+00 E= 6.790880D-01 MO Center= 3.2D-01, 1.6D-01, 6.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.112285 2 C s 185 -9.204404 9 C s 224 -8.785605 11 C s 68 -6.989123 3 C s 286 -7.007318 13 N s 140 -6.742044 6 C s 136 6.488297 6 C s 315 5.431206 14 O s 102 4.955793 4 C px 226 3.787631 11 C py Vector 136 Occ=0.000000D+00 E= 6.853060D-01 MO Center= 4.1D-02, 3.6D-01, 6.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.430218 6 C s 68 -12.684849 3 C s 228 -11.786088 11 C s 97 9.225151 4 C s 43 -8.428901 2 C s 190 7.496969 9 C px 191 -5.092993 9 C py 231 5.111421 11 C pz 224 4.778479 11 C s 136 -4.276546 6 C s Vector 137 Occ=0.000000D+00 E= 6.874788D-01 MO Center= -4.3D-01, 2.0D+00, -2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 13.509133 9 C pz 140 -10.821833 6 C s 143 -9.621926 6 C pz 208 7.377152 10 H s 207 7.016894 10 H s 169 6.165012 8 H s 168 5.906564 8 H s 159 -5.832441 7 H s 142 5.462737 6 C py 43 -4.892632 2 C s Vector 138 Occ=0.000000D+00 E= 6.976096D-01 MO Center= -1.5D-01, 3.7D-01, 1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 5.238374 14 O s 68 5.203213 3 C s 97 -4.893698 4 C s 286 -4.659832 13 N s 225 4.291170 11 C px 69 -4.148765 3 C px 257 -4.002559 12 O s 39 3.955297 2 C s 100 -3.963398 4 C pz 75 -3.716227 3 C pz Vector 139 Occ=0.000000D+00 E= 7.129120D-01 MO Center= -3.0D-01, 7.2D-01, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.307038 9 C s 228 -13.686593 11 C s 43 -13.617706 2 C s 136 -11.508353 6 C s 97 -9.559742 4 C s 72 9.391236 3 C s 186 -5.554512 9 C px 68 4.612294 3 C s 230 -4.308490 11 C py 45 4.240257 2 C py Vector 140 Occ=0.000000D+00 E= 7.292234D-01 MO Center= -3.8D-01, -4.3D-01, -3.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.801103 13 N s 68 11.089008 3 C s 189 -9.611010 9 C s 140 8.706635 6 C s 282 -8.428260 13 N s 75 7.813888 3 C pz 97 -7.372344 4 C s 72 -6.852955 3 C s 43 5.589456 2 C s 287 4.737967 13 N px Vector 141 Occ=0.000000D+00 E= 7.420764D-01 MO Center= -4.1D-01, -2.6D-01, 3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.306747 6 C s 39 -6.261157 2 C s 68 5.144060 3 C s 136 -4.388086 6 C s 189 -4.199686 9 C s 315 4.117805 14 O s 40 3.736579 2 C px 224 3.385945 11 C s 287 -2.991551 13 N px 190 2.838510 9 C px Vector 142 Occ=0.000000D+00 E= 7.490401D-01 MO Center= -3.5D-01, 1.5D-01, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.880234 9 C s 97 -7.379886 4 C s 43 -7.102937 2 C s 185 6.982523 9 C s 228 -6.895773 11 C s 39 -6.732242 2 C s 136 -5.713075 6 C s 72 5.299195 3 C s 282 -5.291156 13 N s 286 3.962489 13 N s Vector 143 Occ=0.000000D+00 E= 7.599410D-01 MO Center= -1.6D-01, -8.6D-02, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.741525 9 C s 97 12.739595 4 C s 43 -10.450837 2 C s 72 10.156903 3 C s 68 -9.575308 3 C s 228 -8.917396 11 C s 136 -7.300093 6 C s 286 -6.373270 13 N s 69 5.639528 3 C px 185 5.482889 9 C s Vector 144 Occ=0.000000D+00 E= 7.647277D-01 MO Center= -1.2D-01, -4.6D-01, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.889623 2 C s 282 5.607918 13 N s 228 4.275835 11 C s 140 -3.902540 6 C s 43 3.870364 2 C s 14 -3.713587 1 O s 224 -3.506109 11 C s 97 -3.201566 4 C s 40 2.860770 2 C px 136 -2.726156 6 C s Vector 145 Occ=0.000000D+00 E= 7.775626D-01 MO Center= 6.6D-02, 1.7D-01, 6.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.523559 9 C s 97 9.446964 4 C s 69 7.066933 3 C px 140 -6.909137 6 C s 72 6.276395 3 C s 39 -6.094130 2 C s 40 5.430914 2 C px 43 -5.440825 2 C s 286 -5.273915 13 N s 70 4.096122 3 C py Vector 146 Occ=0.000000D+00 E= 8.090719D-01 MO Center= -4.0D-02, 3.7D-01, 3.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 8.866948 11 C s 41 -5.289676 2 C py 39 -4.703479 2 C s 226 -3.972375 11 C py 69 -3.222031 3 C px 42 2.729952 2 C pz 227 2.680611 11 C pz 40 -1.957035 2 C px 70 -1.766790 3 C py 102 -1.528167 4 C px Vector 147 Occ=0.000000D+00 E= 8.304728D-01 MO Center= -3.0D-01, 2.5D-01, -3.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.246610 13 N s 226 5.928353 11 C py 140 5.600288 6 C s 189 -5.550612 9 C s 41 5.318491 2 C py 227 -4.838288 11 C pz 72 -4.424557 3 C s 224 -4.434016 11 C s 136 -3.868152 6 C s 68 3.797223 3 C s Vector 148 Occ=0.000000D+00 E= 8.559000D-01 MO Center= 3.0D-01, 3.3D-01, 2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.184463 9 C s 140 -7.025334 6 C s 68 -6.454854 3 C s 286 -4.643788 13 N s 41 -4.279358 2 C py 228 4.252408 11 C s 282 -4.210638 13 N s 69 -4.083402 3 C px 190 -4.062482 9 C px 40 -3.956911 2 C px Vector 149 Occ=0.000000D+00 E= 8.689351D-01 MO Center= 6.9D-02, 2.6D-01, -3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 12.081478 11 C s 228 10.626672 11 C s 97 -9.127694 4 C s 43 8.820813 2 C s 140 -8.654646 6 C s 257 -7.372691 12 O s 189 -7.203384 9 C s 72 -6.302591 3 C s 39 -5.250471 2 C s 225 4.893708 11 C px Vector 150 Occ=0.000000D+00 E= 8.779992D-01 MO Center= 2.3D-01, -4.7D-01, 5.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.028947 13 N s 189 -6.243253 9 C s 228 6.139816 11 C s 43 5.890977 2 C s 97 -5.828790 4 C s 39 -5.777701 2 C s 185 5.668204 9 C s 72 -5.183051 3 C s 68 4.045044 3 C s 225 3.928528 11 C px Vector 151 Occ=0.000000D+00 E= 8.897621D-01 MO Center= 3.0D-01, 3.9D-01, 4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.079837 9 C s 43 -10.819014 2 C s 228 -10.554442 11 C s 72 9.577477 3 C s 140 -9.006389 6 C s 286 8.627657 13 N s 97 -7.387089 4 C s 68 7.043124 3 C s 192 5.482774 9 C pz 14 -4.857647 1 O s Vector 152 Occ=0.000000D+00 E= 8.935116D-01 MO Center= -4.0D-01, -2.0D-02, 1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.279359 13 N s 189 8.000717 9 C s 140 -5.190764 6 C s 228 -4.856432 11 C s 43 -4.688051 2 C s 315 -4.553274 14 O s 39 4.094925 2 C s 136 -3.979639 6 C s 344 -3.577929 15 O s 72 3.425970 3 C s Vector 153 Occ=0.000000D+00 E= 9.045166D-01 MO Center= -1.1D-01, 4.8D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 8.857965 13 N s 224 6.325744 11 C s 189 5.269710 9 C s 14 -5.034430 1 O s 228 -4.559276 11 C s 188 -4.222032 9 C pz 68 4.006484 3 C s 185 -3.930544 9 C s 136 3.754336 6 C s 43 -3.704893 2 C s Vector 154 Occ=0.000000D+00 E= 9.180496D-01 MO Center= -1.1D-02, 5.7D-02, -8.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.551004 3 C s 224 -8.528672 11 C s 40 8.472970 2 C px 226 8.303390 11 C py 41 7.655118 2 C py 227 -6.671514 11 C pz 69 5.267402 3 C px 39 4.728619 2 C s 225 -4.012538 11 C px 185 -3.985023 9 C s Vector 155 Occ=0.000000D+00 E= 9.344811D-01 MO Center= -5.2D-01, -4.0D-01, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.131022 9 C s 286 -9.739071 13 N s 140 -7.843059 6 C s 72 7.614419 3 C s 315 7.431591 14 O s 97 -6.813056 4 C s 43 -5.794659 2 C s 224 4.524868 11 C s 185 -4.378018 9 C s 228 -3.732273 11 C s Vector 156 Occ=0.000000D+00 E= 9.619923D-01 MO Center= -1.5D-01, 2.5D-01, 3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.051183 9 C s 39 -5.945292 2 C s 43 -4.946071 2 C s 140 -4.473043 6 C s 72 4.290753 3 C s 136 -4.049737 6 C s 228 -4.018628 11 C s 68 3.147543 3 C s 40 3.069083 2 C px 185 2.567004 9 C s Vector 157 Occ=0.000000D+00 E= 9.687520D-01 MO Center= 3.5D-01, 6.6D-01, 5.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.830202 4 C s 39 6.660860 2 C s 71 5.457464 3 C pz 185 -4.534888 9 C s 224 -3.945758 11 C s 42 -3.885552 2 C pz 282 -3.619867 13 N s 41 3.473430 2 C py 226 3.226682 11 C py 136 2.821017 6 C s Vector 158 Occ=0.000000D+00 E= 9.779753D-01 MO Center= 1.8D-01, 2.4D-01, 2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -15.545309 9 C s 39 15.157317 2 C s 43 10.873348 2 C s 72 -9.800066 3 C s 228 9.060613 11 C s 140 8.380827 6 C s 45 -4.748602 2 C py 226 4.395445 11 C py 14 -4.054534 1 O s 230 3.773317 11 C py Vector 159 Occ=0.000000D+00 E= 1.000960D+00 MO Center= 1.8D-01, -3.5D-03, 3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 10.700668 6 C s 185 -8.966951 9 C s 68 6.695241 3 C s 228 -5.663129 11 C s 40 5.603795 2 C px 225 -4.982227 11 C px 227 -4.914290 11 C pz 226 4.776253 11 C py 41 4.457605 2 C py 190 4.316447 9 C px Vector 160 Occ=0.000000D+00 E= 1.013444D+00 MO Center= -3.3D-01, 5.7D-01, 8.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -7.646308 13 N s 185 7.026081 9 C s 315 6.181259 14 O s 68 -4.405984 3 C s 40 -3.608096 2 C px 39 -2.858858 2 C s 287 -2.867976 13 N px 140 2.806025 6 C s 288 -2.761088 13 N py 225 2.422974 11 C px Vector 161 Occ=0.000000D+00 E= 1.016949D+00 MO Center= 2.4D-02, 2.8D-01, 3.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.421751 6 C s 228 -6.949903 11 C s 230 -4.955412 11 C py 190 4.909507 9 C px 226 -4.698914 11 C py 10 4.654238 1 O s 43 -4.325772 2 C s 231 4.124930 11 C pz 257 3.967201 12 O s 41 -3.718147 2 C py Vector 162 Occ=0.000000D+00 E= 1.046104D+00 MO Center= 2.8D-01, -4.0D-03, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.702400 11 C s 257 -8.454805 12 O s 140 -7.678605 6 C s 43 6.735136 2 C s 185 6.117348 9 C s 225 5.493896 11 C px 230 5.386277 11 C py 39 5.074151 2 C s 286 -4.393929 13 N s 100 -3.831896 4 C pz Vector 163 Occ=0.000000D+00 E= 1.051353D+00 MO Center= 4.8D-01, -1.2D-01, 4.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.058974 3 C s 189 -9.481421 9 C s 40 9.284369 2 C px 72 -6.859880 3 C s 140 6.544749 6 C s 41 6.277951 2 C py 286 6.283512 13 N s 43 5.930876 2 C s 69 5.880611 3 C px 185 -5.794087 9 C s Vector 164 Occ=0.000000D+00 E= 1.061990D+00 MO Center= -2.0D-01, 1.1D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 -4.730071 13 N s 14 4.396771 1 O s 140 4.298636 6 C s 189 -3.785735 9 C s 68 2.967113 3 C s 226 2.913711 11 C py 41 2.578849 2 C py 44 -2.541812 2 C px 185 -2.243293 9 C s 46 -2.132994 2 C pz Vector 165 Occ=0.000000D+00 E= 1.077906D+00 MO Center= 8.8D-01, 5.4D-01, 1.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.169421 6 C s 257 8.221492 12 O s 68 7.303194 3 C s 189 -6.593177 9 C s 253 -6.076270 12 O s 230 -4.395458 11 C py 190 4.084885 9 C px 97 -3.559800 4 C s 228 -3.497190 11 C s 98 -3.405481 4 C px Vector 166 Occ=0.000000D+00 E= 1.091139D+00 MO Center= -5.2D-01, -3.9D-01, -6.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.125379 15 O s 97 -4.631383 4 C s 315 4.102059 14 O s 136 3.904167 6 C s 286 -3.807888 13 N s 68 -3.468227 3 C s 43 -3.058998 2 C s 282 -2.923676 13 N s 228 -2.602736 11 C s 229 2.574058 11 C px Vector 167 Occ=0.000000D+00 E= 1.099203D+00 MO Center= -1.5D+00, -8.8D-01, -1.2D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.593850 3 C s 140 -4.476629 6 C s 224 -3.518479 11 C s 228 2.980592 11 C s 40 2.897994 2 C px 231 -2.779699 11 C pz 190 -2.544548 9 C px 43 2.440703 2 C s 229 -2.330916 11 C px 230 2.157403 11 C py Vector 168 Occ=0.000000D+00 E= 1.104077D+00 MO Center= 5.8D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -8.251563 6 C s 39 8.066542 2 C s 224 -6.382975 11 C s 185 6.023666 9 C s 229 -5.665120 11 C px 68 -5.573988 3 C s 136 -5.491114 6 C s 228 4.503784 11 C s 43 4.006968 2 C s 44 3.880904 2 C px Vector 169 Occ=0.000000D+00 E= 1.104812D+00 MO Center= 6.7D-02, -1.4D-03, 5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.141249 2 C s 68 -5.538122 3 C s 224 4.809349 11 C s 189 4.208613 9 C s 72 3.988449 3 C s 228 -3.983145 11 C s 43 -3.880836 2 C s 286 -3.095716 13 N s 282 -3.026370 13 N s 315 2.690320 14 O s Vector 170 Occ=0.000000D+00 E= 1.114170D+00 MO Center= -8.7D-01, -2.6D-01, -4.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 6.970778 11 C s 68 6.251488 3 C s 43 5.740558 2 C s 189 -5.495523 9 C s 344 4.965507 15 O s 10 -4.675158 1 O s 72 -4.233761 3 C s 224 4.231438 11 C s 286 -4.067942 13 N s 140 -4.009628 6 C s Vector 171 Occ=0.000000D+00 E= 1.120018D+00 MO Center= 2.5D-01, 4.7D-01, 3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.419013 3 C s 39 -7.064791 2 C s 40 4.893961 2 C px 69 4.145030 3 C px 189 -3.418207 9 C s 344 3.335762 15 O s 228 3.215792 11 C s 41 2.996938 2 C py 70 2.864404 3 C py 43 2.616677 2 C s Vector 172 Occ=0.000000D+00 E= 1.126938D+00 MO Center= 1.8D-01, -1.5D-01, -1.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.590780 15 O s 228 6.412006 11 C s 286 -6.168327 13 N s 43 5.776418 2 C s 189 -5.203039 9 C s 39 -4.883954 2 C s 282 -4.669567 13 N s 68 4.430887 3 C s 229 -4.108214 11 C px 14 -3.749632 1 O s Vector 173 Occ=0.000000D+00 E= 1.131794D+00 MO Center= 3.8D-01, -1.4D-03, 7.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 14.449028 9 C s 72 9.776581 3 C s 43 -9.268025 2 C s 228 -8.611182 11 C s 286 -6.821392 13 N s 185 -6.669928 9 C s 44 5.857072 2 C px 282 -4.330412 13 N s 140 -4.242465 6 C s 225 -3.587157 11 C px Vector 174 Occ=0.000000D+00 E= 1.147454D+00 MO Center= 4.8D-01, 2.4D-01, 3.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.337301 2 C s 68 -6.933362 3 C s 228 6.134919 11 C s 224 -6.076357 11 C s 43 6.041022 2 C s 189 -5.412818 9 C s 72 -4.936830 3 C s 282 -4.730389 13 N s 40 -4.640439 2 C px 97 3.704829 4 C s Vector 175 Occ=0.000000D+00 E= 1.162719D+00 MO Center= 1.6D-01, -1.8D-01, 3.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.055599 9 C s 224 -8.876855 11 C s 43 -8.602541 2 C s 344 8.020780 15 O s 228 -7.733310 11 C s 72 7.657839 3 C s 315 -5.330508 14 O s 287 4.379169 13 N px 68 -4.194981 3 C s 283 4.065494 13 N px Vector 176 Occ=0.000000D+00 E= 1.164238D+00 MO Center= -5.2D-01, -1.7D-01, -8.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.810478 9 C s 344 -10.688008 15 O s 140 -9.669969 6 C s 286 8.877208 13 N s 43 -7.729630 2 C s 72 7.551708 3 C s 228 -7.264137 11 C s 311 6.365934 14 O s 287 -6.044819 13 N px 283 -5.014934 13 N px Vector 177 Occ=0.000000D+00 E= 1.175582D+00 MO Center= -1.4D-01, -6.7D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.735639 6 C s 189 -4.310506 9 C s 97 4.200428 4 C s 185 -3.770942 9 C s 286 3.313606 13 N s 282 3.230344 13 N s 72 -3.011792 3 C s 136 2.985243 6 C s 224 2.945247 11 C s 289 -2.878597 13 N pz Vector 178 Occ=0.000000D+00 E= 1.192860D+00 MO Center= 8.9D-01, 3.3D-01, 3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.209200 9 C s 43 -16.425932 2 C s 228 -16.447369 11 C s 72 13.288478 3 C s 224 10.232198 11 C s 231 5.238476 11 C pz 229 5.084512 11 C px 68 -4.516428 3 C s 253 -4.317899 12 O s 41 -3.701397 2 C py Vector 179 Occ=0.000000D+00 E= 1.197552D+00 MO Center= 2.2D-01, 2.1D-01, 1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.829028 3 C s 10 -6.214369 1 O s 225 -6.237927 11 C px 185 -5.618865 9 C s 40 5.535466 2 C px 42 5.442223 2 C pz 97 -5.331817 4 C s 224 4.755189 11 C s 41 -4.353401 2 C py 44 4.192486 2 C px Vector 180 Occ=0.000000D+00 E= 1.202069D+00 MO Center= 1.4D-01, -8.7D-03, 5.6D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.399468 11 C s 68 6.354124 3 C s 40 5.448203 2 C px 69 4.809785 3 C px 41 4.585806 2 C py 286 4.211090 13 N s 226 3.706095 11 C py 227 -3.451531 11 C pz 344 -3.007637 15 O s 136 -2.877468 6 C s Vector 181 Occ=0.000000D+00 E= 1.212056D+00 MO Center= 5.4D-02, 4.8D-01, -4.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 10.344703 14 O s 287 -5.872686 13 N px 228 5.329711 11 C s 286 -5.270338 13 N s 283 -4.933786 13 N px 186 4.397020 9 C px 43 4.096151 2 C s 189 -3.951199 9 C s 344 -3.861255 15 O s 288 -3.828784 13 N py Vector 182 Occ=0.000000D+00 E= 1.225379D+00 MO Center= -2.0D-01, -7.6D-02, -5.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.235806 13 N s 315 -7.126193 14 O s 185 5.468987 9 C s 344 -5.022404 15 O s 140 4.312684 6 C s 311 4.256028 14 O s 189 -4.163014 9 C s 68 -3.528978 3 C s 289 -3.327200 13 N pz 226 -3.119217 11 C py Vector 183 Occ=0.000000D+00 E= 1.238227D+00 MO Center= -4.4D-01, -2.8D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.770504 9 C s 224 -9.483928 11 C s 140 -9.102974 6 C s 344 -7.162731 15 O s 72 6.650552 3 C s 43 -6.215978 2 C s 225 5.477392 11 C px 228 -5.083149 11 C s 185 4.994178 9 C s 286 5.014887 13 N s Vector 184 Occ=0.000000D+00 E= 1.252342D+00 MO Center= -1.0D-02, -1.4D-01, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 12.931482 14 O s 189 -8.199988 9 C s 286 -7.530656 13 N s 253 7.129744 12 O s 287 -7.136768 13 N px 68 6.904260 3 C s 344 -5.700229 15 O s 311 -5.251011 14 O s 43 4.645099 2 C s 228 4.549054 11 C s Vector 185 Occ=0.000000D+00 E= 1.261574D+00 MO Center= -4.1D-01, -3.1D-01, -7.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -12.415816 14 O s 189 11.384146 9 C s 97 -10.320097 4 C s 228 -8.093496 11 C s 344 8.025232 15 O s 43 -7.952309 2 C s 68 7.786206 3 C s 287 7.664508 13 N px 39 -7.058414 2 C s 72 7.032853 3 C s Vector 186 Occ=0.000000D+00 E= 1.270597D+00 MO Center= -1.5D-01, -1.2D-02, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.487368 2 C s 68 -7.577396 3 C s 69 -6.249650 3 C px 140 5.026723 6 C s 70 -4.021036 3 C py 311 3.838465 14 O s 229 3.670404 11 C px 315 -3.608242 14 O s 189 -3.489136 9 C s 344 3.477646 15 O s Vector 187 Occ=0.000000D+00 E= 1.282789D+00 MO Center= -8.8D-02, 1.8D-01, 2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.204868 2 C s 97 -7.926250 4 C s 189 -7.528214 9 C s 68 6.084792 3 C s 43 5.564733 2 C s 228 4.758160 11 C s 72 -4.146590 3 C s 344 4.100548 15 O s 69 -4.038873 3 C px 98 -3.974186 4 C px Vector 188 Occ=0.000000D+00 E= 1.302067D+00 MO Center= 4.7D-02, 3.5D-02, 3.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.029056 9 C s 72 6.694700 3 C s 43 -6.553521 2 C s 286 -6.183906 13 N s 136 -5.942970 6 C s 228 -5.176157 11 C s 39 5.004368 2 C s 253 4.865361 12 O s 68 -4.541356 3 C s 140 -4.370868 6 C s Vector 189 Occ=0.000000D+00 E= 1.310491D+00 MO Center= 9.5D-02, 8.6D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.725110 6 C s 39 9.256956 2 C s 97 -8.983606 4 C s 189 -8.438079 9 C s 68 8.234518 3 C s 286 8.066402 13 N s 136 -7.006852 6 C s 226 5.352450 11 C py 344 -5.332384 15 O s 340 5.056134 15 O s Vector 190 Occ=0.000000D+00 E= 1.319460D+00 MO Center= -2.8D-01, -3.8D-01, -3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -8.834852 15 O s 286 8.577216 13 N s 340 7.208542 15 O s 185 -6.094163 9 C s 69 -5.415326 3 C px 39 5.338109 2 C s 311 -5.006006 14 O s 283 4.947007 13 N px 287 -4.662953 13 N px 40 -4.535392 2 C px Vector 191 Occ=0.000000D+00 E= 1.323023D+00 MO Center= -1.2D-01, -5.4D-02, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.592101 3 C s 344 8.099783 15 O s 140 6.427859 6 C s 340 -6.120796 15 O s 189 -5.800948 9 C s 286 -5.645383 13 N s 253 -5.230646 12 O s 185 -5.007652 9 C s 97 4.706646 4 C s 64 -4.418376 3 C s Vector 192 Occ=0.000000D+00 E= 1.336492D+00 MO Center= 2.8D-01, 3.5D-01, 2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -12.572575 11 C s 189 12.359526 9 C s 140 -7.931350 6 C s 72 7.293501 3 C s 68 6.967928 3 C s 43 -5.484320 2 C s 311 -4.720583 14 O s 97 4.648446 4 C s 44 4.563756 2 C px 69 4.423511 3 C px Vector 193 Occ=0.000000D+00 E= 1.358643D+00 MO Center= -6.2D-01, -3.5D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.812619 11 C s 97 -6.935249 4 C s 189 -6.543508 9 C s 286 6.322382 13 N s 41 -6.083554 2 C py 344 -6.108723 15 O s 340 6.037430 15 O s 72 -4.746199 3 C s 282 -4.746535 13 N s 140 3.988260 6 C s Vector 194 Occ=0.000000D+00 E= 1.367973D+00 MO Center= -3.8D-01, -3.0D-02, -2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.060109 9 C s 39 8.338292 2 C s 228 -7.549481 11 C s 43 -7.094715 2 C s 136 -6.748791 6 C s 69 -6.677183 3 C px 72 6.279194 3 C s 68 -5.009482 3 C s 40 -4.863227 2 C px 100 -4.213896 4 C pz Vector 195 Occ=0.000000D+00 E= 1.369595D+00 MO Center= -7.4D-02, 3.4D-01, 1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 18.925892 11 C s 185 -11.141999 9 C s 39 -8.927100 2 C s 225 -7.420047 11 C px 68 5.667969 3 C s 136 -5.328564 6 C s 253 4.802811 12 O s 220 -4.182717 11 C s 43 -4.133635 2 C s 40 4.015133 2 C px Vector 196 Occ=0.000000D+00 E= 1.384954D+00 MO Center= -5.4D-01, 2.1D-01, -1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 14.675004 6 C s 224 -10.696302 11 C s 185 -6.743271 9 C s 186 5.262571 9 C px 68 4.797986 3 C s 140 -4.563117 6 C s 41 3.988075 2 C py 137 3.782839 6 C px 311 3.659154 14 O s 132 -3.611392 6 C s Vector 197 Occ=0.000000D+00 E= 1.392127D+00 MO Center= 4.6D-01, 1.2D-01, 4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.997330 9 C s 136 -8.759608 6 C s 97 -8.400429 4 C s 228 -6.923697 11 C s 43 -6.775031 2 C s 72 6.021806 3 C s 185 5.424928 9 C s 286 5.247068 13 N s 68 4.898462 3 C s 69 -4.354664 3 C px Vector 198 Occ=0.000000D+00 E= 1.403120D+00 MO Center= -1.2D-02, 2.2D-01, 2.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.507445 4 C s 39 -11.820456 2 C s 286 -8.318254 13 N s 140 7.991450 6 C s 69 4.918585 3 C px 224 4.735779 11 C s 344 4.678594 15 O s 10 -4.353218 1 O s 190 4.189359 9 C px 40 3.677102 2 C px Vector 199 Occ=0.000000D+00 E= 1.424831D+00 MO Center= 3.3D-01, 3.3D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.186958 2 C s 224 -17.089002 11 C s 68 -14.903198 3 C s 97 10.844586 4 C s 286 -9.645813 13 N s 140 -8.773691 6 C s 189 6.668611 9 C s 136 6.063842 6 C s 226 5.178009 11 C py 72 4.759612 3 C s Vector 200 Occ=0.000000D+00 E= 1.430293D+00 MO Center= 2.2D-01, 6.5D-01, 3.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.211449 9 C s 68 5.999622 3 C s 140 4.534519 6 C s 41 3.508280 2 C py 229 3.186771 11 C px 228 -3.071356 11 C s 224 -2.986802 11 C s 286 -2.757988 13 N s 43 -2.470609 2 C s 257 -2.255209 12 O s Vector 201 Occ=0.000000D+00 E= 1.432490D+00 MO Center= -4.7D-01, 4.2D-01, 7.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.174682 2 C s 68 -8.629330 3 C s 228 -4.815398 11 C s 43 -4.627860 2 C s 189 4.448403 9 C s 72 3.838164 3 C s 224 -2.670954 11 C s 35 -2.656641 2 C s 40 -2.587093 2 C px 192 2.521349 9 C pz Vector 202 Occ=0.000000D+00 E= 1.464964D+00 MO Center= -4.5D-01, 5.2D-01, 4.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.517243 9 C s 97 9.586594 4 C s 136 -8.806131 6 C s 40 5.940888 2 C px 140 5.556282 6 C s 224 -5.462194 11 C s 39 -5.151310 2 C s 189 -4.875891 9 C s 10 -4.767024 1 O s 181 -4.137303 9 C s Vector 203 Occ=0.000000D+00 E= 1.475824D+00 MO Center= -2.0D-01, 5.0D-01, 3.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.494778 4 C s 136 -8.593807 6 C s 185 7.576814 9 C s 68 -5.760924 3 C s 140 4.669135 6 C s 286 -4.222593 13 N s 98 3.991914 4 C px 189 -3.932146 9 C s 14 -3.818176 1 O s 39 3.692437 2 C s Vector 204 Occ=0.000000D+00 E= 1.479843D+00 MO Center= -1.1D-01, 7.6D-01, -2.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 13.839273 11 C s 97 12.618511 4 C s 39 -11.337816 2 C s 185 -9.833100 9 C s 68 -7.782261 3 C s 225 -6.442866 11 C px 69 4.759212 3 C px 253 4.480873 12 O s 40 4.298818 2 C px 98 3.991824 4 C px Vector 205 Occ=0.000000D+00 E= 1.488026D+00 MO Center= -7.3D-01, 1.2D+00, 6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.002186 4 C s 185 -4.898388 9 C s 189 4.664380 9 C s 168 3.836859 8 H s 69 3.803451 3 C px 72 3.800769 3 C s 40 3.452354 2 C px 39 -3.333024 2 C s 43 -3.244273 2 C s 167 3.216665 8 H s Vector 206 Occ=0.000000D+00 E= 1.499002D+00 MO Center= -1.8D-01, 9.3D-02, 3.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.073424 9 C s 39 11.586341 2 C s 224 -9.835932 11 C s 97 -8.808319 4 C s 140 -8.065908 6 C s 72 6.883827 3 C s 43 -6.476430 2 C s 136 -5.551583 6 C s 228 -5.357455 11 C s 68 -4.750367 3 C s Vector 207 Occ=0.000000D+00 E= 1.516757D+00 MO Center= -6.2D-01, -2.8D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -8.345484 6 C s 68 7.646011 3 C s 97 -7.069671 4 C s 185 -6.092206 9 C s 39 -5.861111 2 C s 224 5.466594 11 C s 228 4.819874 11 C s 102 4.019870 4 C px 119 3.561224 5 H s 231 -3.390915 11 C pz Vector 208 Occ=0.000000D+00 E= 1.535789D+00 MO Center= -8.0D-01, 1.5D+00, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.906420 9 C s 136 -9.691429 6 C s 39 5.959014 2 C s 140 -3.611898 6 C s 224 -3.442074 11 C s 188 2.754101 9 C pz 158 2.698620 7 H s 204 -2.527485 9 C dzz 157 2.472601 7 H s 253 2.401910 12 O s Vector 209 Occ=0.000000D+00 E= 1.540009D+00 MO Center= -3.8D-01, -7.6D-01, 1.3D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.031333 3 C s 97 -9.461298 4 C s 189 -9.096872 9 C s 228 9.116355 11 C s 43 8.890584 2 C s 75 6.978672 3 C pz 372 -5.749502 17 H s 72 -5.281671 3 C s 136 5.306281 6 C s 74 -4.454608 3 C py Vector 210 Occ=0.000000D+00 E= 1.553705D+00 MO Center= 1.4D-01, 1.4D+00, -5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 12.504289 9 C s 207 -6.428021 10 H s 192 -5.608068 9 C pz 136 -5.059922 6 C s 140 4.500836 6 C s 189 4.462363 9 C s 39 3.867328 2 C s 97 3.857063 4 C s 208 -3.639332 10 H s 286 -3.594130 13 N s Vector 211 Occ=0.000000D+00 E= 1.584919D+00 MO Center= 3.4D-02, -3.2D-01, 3.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -8.013934 9 C s 68 7.312021 3 C s 140 6.633746 6 C s 43 4.395008 2 C s 72 -4.255101 3 C s 282 -4.190859 13 N s 225 -3.839138 11 C px 75 3.461580 3 C pz 286 3.059243 13 N s 224 2.998088 11 C s Vector 212 Occ=0.000000D+00 E= 1.597944D+00 MO Center= 2.2D-01, 6.1D-01, 1.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.931131 3 C s 189 -9.661789 9 C s 40 8.579692 2 C px 225 -6.480998 11 C px 72 -6.265595 3 C s 43 5.869037 2 C s 185 -5.883558 9 C s 224 5.187619 11 C s 41 5.106335 2 C py 228 5.022072 11 C s Vector 213 Occ=0.000000D+00 E= 1.602047D+00 MO Center= -4.3D-01, 1.6D-01, -5.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.683224 3 C s 185 -6.117431 9 C s 140 5.598748 6 C s 226 5.553232 11 C py 227 -4.697386 11 C pz 189 -4.660056 9 C s 40 4.275431 2 C px 41 4.111846 2 C py 192 -3.571975 9 C pz 186 -3.409289 9 C px Vector 214 Occ=0.000000D+00 E= 1.644216D+00 MO Center= -9.7D-02, 7.4D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.840096 9 C s 39 -9.602897 2 C s 97 -8.746408 4 C s 136 -7.477892 6 C s 68 7.124167 3 C s 282 6.884484 13 N s 224 -6.646760 11 C s 189 5.213340 9 C s 140 -4.327072 6 C s 315 4.107210 14 O s Vector 215 Occ=0.000000D+00 E= 1.674541D+00 MO Center= 2.4D-01, 2.7D-01, -1.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.024968 9 C s 189 -8.040259 9 C s 140 5.732304 6 C s 72 -4.090698 3 C s 41 -3.970588 2 C py 226 -3.986767 11 C py 43 3.958631 2 C s 68 -3.392591 3 C s 228 2.935211 11 C s 199 -2.916240 9 C dxx Vector 216 Occ=0.000000D+00 E= 1.711394D+00 MO Center= -3.4D-01, -3.5D-01, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.424753 13 N s 285 6.704321 13 N pz 100 6.628545 4 C pz 97 -4.273404 4 C s 39 -3.938284 2 C s 69 3.938796 3 C px 40 3.345480 2 C px 140 2.509462 6 C s 315 2.375418 14 O s 70 2.257246 3 C py Vector 217 Occ=0.000000D+00 E= 1.740156D+00 MO Center= 4.5D-01, -4.9D-02, 4.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -10.665010 9 C s 39 10.390494 2 C s 140 8.150081 6 C s 72 -5.740363 3 C s 43 5.686619 2 C s 224 -5.273376 11 C s 228 3.909077 11 C s 97 3.579846 4 C s 282 -3.515733 13 N s 136 3.469070 6 C s Vector 218 Occ=0.000000D+00 E= 1.776263D+00 MO Center= -2.1D-01, -2.8D-01, -5.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.295139 9 C s 136 -5.621463 6 C s 181 -3.383224 9 C s 204 -2.994549 9 C dzz 68 2.772532 3 C s 253 2.359991 12 O s 189 -2.095509 9 C s 285 -2.080287 13 N pz 43 2.004900 2 C s 100 -1.994878 4 C pz Vector 219 Occ=0.000000D+00 E= 1.805279D+00 MO Center= 2.7D-01, -1.0D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.972792 2 C px 68 4.743527 3 C s 69 4.237119 3 C px 100 3.439848 4 C pz 41 3.169065 2 C py 185 -3.066653 9 C s 157 2.787767 7 H s 204 2.784853 9 C dzz 206 -2.722673 10 H s 225 -2.583716 11 C px Vector 220 Occ=0.000000D+00 E= 1.834280D+00 MO Center= -5.6D-01, -1.5D-01, -6.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.462290 2 C s 283 4.347939 13 N px 206 -3.346116 10 H s 311 -3.342632 14 O s 97 -3.107390 4 C s 157 3.120677 7 H s 340 2.831716 15 O s 69 -2.712482 3 C px 315 -2.724620 14 O s 152 -2.565617 6 C dxz Vector 221 Occ=0.000000D+00 E= 1.845945D+00 MO Center= 1.7D-01, -4.0D-01, 3.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 4.361007 9 C s 97 3.760723 4 C s 69 3.501483 3 C px 181 -3.270239 9 C s 100 3.212419 4 C pz 224 -3.174042 11 C s 35 -3.126426 2 C s 53 -3.026516 2 C dxx 220 3.024629 11 C s 68 -2.742061 3 C s Vector 222 Occ=0.000000D+00 E= 1.862188D+00 MO Center= -7.4D-01, -5.4D-01, -6.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.426292 11 C s 282 4.380800 13 N s 286 -4.355375 13 N s 206 -3.059231 10 H s 204 2.790632 9 C dzz 157 2.749356 7 H s 315 2.532420 14 O s 185 -2.427428 9 C s 201 -2.145049 9 C dxz 93 -2.100053 4 C s Vector 223 Occ=0.000000D+00 E= 1.893704D+00 MO Center= -5.1D-01, -4.3D-01, -2.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.314430 9 C s 282 6.255208 13 N s 68 -4.345035 3 C s 97 4.251298 4 C s 225 3.936808 11 C px 40 -3.704026 2 C px 189 -3.362870 9 C s 227 2.626507 11 C pz 206 -2.579601 10 H s 238 -2.451632 11 C dxx Vector 224 Occ=0.000000D+00 E= 1.905987D+00 MO Center= 8.0D-01, 5.1D-01, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.672699 6 C s 185 6.568281 9 C s 282 -4.464243 13 N s 40 -3.847936 2 C px 227 3.518852 11 C pz 41 -3.386202 2 C py 226 -3.167970 11 C py 167 -3.125811 8 H s 201 -3.024608 9 C dxz 189 -2.976709 9 C s Vector 225 Occ=0.000000D+00 E= 1.926581D+00 MO Center= -5.5D-01, -4.1D-01, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.494395 13 N s 185 -4.369983 9 C s 140 3.286598 6 C s 224 3.107430 11 C s 286 -2.404455 13 N s 278 -2.307385 13 N s 157 -2.283986 7 H s 189 -2.292017 9 C s 206 1.911570 10 H s 299 -1.853589 13 N dyy Vector 226 Occ=0.000000D+00 E= 1.947586D+00 MO Center= 2.7D-01, -4.3D-01, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 10.952549 13 N s 185 -5.570846 9 C s 40 4.905767 2 C px 64 4.358379 3 C s 93 -4.158780 4 C s 116 -4.142082 4 C dzz 286 -3.998562 13 N s 82 3.916404 3 C dxx 72 3.869613 3 C s 68 3.625775 3 C s Vector 227 Occ=0.000000D+00 E= 1.983493D+00 MO Center= -1.6D-01, 1.2D+00, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.718419 6 C dzz 282 6.565874 13 N s 132 6.291883 6 C s 167 -5.992711 8 H s 140 5.011703 6 C s 189 -4.571476 9 C s 199 -4.554696 9 C dxx 181 -4.452256 9 C s 200 4.095155 9 C dxy 204 -3.736167 9 C dzz Vector 228 Occ=0.000000D+00 E= 2.014531D+00 MO Center= 4.8D-01, 1.3D-01, 4.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.167222 10 H s 204 3.968745 9 C dzz 97 -3.496885 4 C s 40 -3.226168 2 C px 157 3.106035 7 H s 87 -2.934515 3 C dzz 69 -2.724849 3 C px 39 2.689012 2 C s 118 -2.588881 5 H s 152 -2.511302 6 C dxz Vector 229 Occ=0.000000D+00 E= 2.045817D+00 MO Center= 4.0D-01, -1.5D-01, 5.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.556537 9 C s 43 -4.433415 2 C s 72 4.417582 3 C s 228 -4.437852 11 C s 83 3.742353 3 C dxy 116 -3.558446 4 C dzz 286 -3.147004 13 N s 185 -2.816262 9 C s 206 2.511704 10 H s 82 2.493375 3 C dxx Vector 230 Occ=0.000000D+00 E= 2.102214D+00 MO Center= -1.0D+00, -7.9D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.873393 11 C s 185 -5.314920 9 C s 140 3.469907 6 C s 189 -2.632064 9 C s 39 -2.469414 2 C s 225 -2.429223 11 C px 10 -2.126815 1 O s 187 1.979768 9 C py 181 1.894370 9 C s 286 1.807472 13 N s Vector 231 Occ=0.000000D+00 E= 2.121254D+00 MO Center= 1.9D-01, -3.6D-02, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 4.821071 2 C dxy 224 4.445340 11 C s 82 -3.987619 3 C dxx 35 3.527705 2 C s 55 -3.432132 2 C dxz 239 2.877803 11 C dxy 41 -2.720858 2 C py 371 -2.709327 17 H s 242 2.695400 11 C dyz 116 2.649622 4 C dzz Vector 232 Occ=0.000000D+00 E= 2.168741D+00 MO Center= 1.2D+00, 1.4D-01, 7.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.862349 9 C s 39 -2.841387 2 C s 41 -2.568114 2 C py 204 -2.354339 9 C dzz 206 2.278987 10 H s 97 -2.042784 4 C s 181 -2.034022 9 C s 371 1.877760 17 H s 87 -1.848765 3 C dzz 240 -1.821884 11 C dxz Vector 233 Occ=0.000000D+00 E= 2.211080D+00 MO Center= 1.5D+00, -4.6D-02, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.610708 1 O s 68 4.558593 3 C s 361 -4.257426 16 H s 224 -3.256590 11 C s 97 -3.159399 4 C s 12 -2.975181 1 O py 57 2.680132 2 C dyz 253 2.648237 12 O s 84 2.031499 3 C dxz 368 -1.758560 16 H py Vector 234 Occ=0.000000D+00 E= 2.255123D+00 MO Center= -1.0D+00, -9.4D-01, -8.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.804100 13 N s 286 3.586771 13 N s 296 -3.560054 13 N dxx 315 -3.293944 14 O s 301 -2.960352 13 N dzz 278 -2.396941 13 N s 68 2.282014 3 C s 185 -2.170684 9 C s 93 2.157463 4 C s 64 -1.769955 3 C s Vector 235 Occ=0.000000D+00 E= 2.279484D+00 MO Center= 1.4D+00, -1.0D-01, 9.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.793387 11 C s 361 4.670997 16 H s 253 4.443874 12 O s 43 4.347383 2 C s 189 -3.906119 9 C s 72 -3.569900 3 C s 12 3.256154 1 O py 39 -3.174738 2 C s 230 2.142262 11 C py 254 -2.093092 12 O px Vector 236 Occ=0.000000D+00 E= 2.291883D+00 MO Center= -2.6D-01, -7.2D-01, -4.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.731961 9 C s 361 -3.491284 16 H s 286 3.420997 13 N s 228 -3.089492 11 C s 68 3.032673 3 C s 43 -2.989772 2 C s 10 2.967031 1 O s 72 2.795939 3 C s 97 -2.772239 4 C s 253 -2.634722 12 O s Vector 237 Occ=0.000000D+00 E= 2.333520D+00 MO Center= 1.6D+00, 9.5D-01, 7.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 -7.398315 18 H s 253 6.926629 12 O s 189 -5.568847 9 C s 255 4.551997 12 O py 43 4.513212 2 C s 228 4.388452 11 C s 72 -4.020352 3 C s 224 -3.553603 11 C s 68 3.346604 3 C s 388 2.751445 18 H py Vector 238 Occ=0.000000D+00 E= 2.377341D+00 MO Center= 7.5D-01, -4.4D-02, 2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.930268 12 O s 286 -3.700538 13 N s 381 -3.247310 18 H s 361 -3.044787 16 H s 340 -2.720976 15 O s 10 2.600122 1 O s 113 -2.440962 4 C dxz 225 -2.425079 11 C px 254 -2.181987 12 O px 189 -2.110310 9 C s Vector 239 Occ=0.000000D+00 E= 2.427609D+00 MO Center= 7.6D-01, 1.2D-01, 1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 9.275812 12 O s 225 -5.911781 11 C px 140 -5.724457 6 C s 10 -5.467099 1 O s 40 4.417609 2 C px 189 4.111120 9 C s 254 -3.851922 12 O px 238 -3.379942 11 C dxx 113 3.127207 4 C dxz 311 -3.028816 14 O s Vector 240 Occ=0.000000D+00 E= 2.502497D+00 MO Center= -7.3D-01, -1.1D+00, -4.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.323403 15 O s 282 5.961434 13 N s 10 -4.482370 1 O s 118 -3.730214 5 H s 68 3.307573 3 C s 283 -3.085898 13 N px 371 2.762868 17 H s 224 -2.713199 11 C s 87 -2.589661 3 C dzz 55 2.451807 2 C dxz Vector 241 Occ=0.000000D+00 E= 2.514671D+00 MO Center= 1.3D+00, 3.5D-01, 5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 5.274362 11 C dxy 54 5.198984 2 C dxy 140 5.051052 6 C s 228 -4.416845 11 C s 55 -3.993551 2 C dxz 10 3.877528 1 O s 311 -3.322871 14 O s 43 -3.270588 2 C s 68 -2.882073 3 C s 40 -2.678900 2 C px Vector 242 Occ=0.000000D+00 E= 2.535421D+00 MO Center= -4.3D-01, -7.0D-01, -5.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.979097 14 O s 340 4.955363 15 O s 282 -4.808102 13 N s 10 -4.506048 1 O s 286 4.337151 13 N s 40 3.942893 2 C px 285 3.101921 13 N pz 225 -3.029935 11 C px 253 2.950855 12 O s 39 -2.778426 2 C s Vector 243 Occ=0.000000D+00 E= 2.574215D+00 MO Center= -6.5D-01, -7.4D-01, -1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.801902 14 O s 283 -5.052969 13 N px 312 -3.617745 14 O px 39 -3.508974 2 C s 340 -3.229986 15 O s 97 3.079766 4 C s 298 2.977354 13 N dxz 98 2.855088 4 C px 282 -2.784205 13 N s 344 -2.542292 15 O s Vector 244 Occ=0.000000D+00 E= 2.664236D+00 MO Center= -1.1D+00, -9.1D-01, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.501566 13 N s 228 -3.321957 11 C s 189 3.123482 9 C s 43 -2.882708 2 C s 344 -2.834007 15 O s 315 -2.472484 14 O s 311 2.337650 14 O s 111 -2.123069 4 C dxx 285 2.039923 13 N pz 104 2.028190 4 C pz Vector 245 Occ=0.000000D+00 E= 2.720245D+00 MO Center= 1.4D+00, -6.0D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.068374 9 C s 43 -5.519683 2 C s 68 5.542463 3 C s 39 -5.409730 2 C s 97 -5.208406 4 C s 72 4.730025 3 C s 228 -4.750192 11 C s 10 -4.559427 1 O s 140 -3.209604 6 C s 371 2.922321 17 H s Vector 246 Occ=0.000000D+00 E= 2.767896D+00 MO Center= 1.7D+00, 1.4D+00, 2.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.731354 11 C s 140 6.501032 6 C s 228 -6.095091 11 C s 43 -4.378769 2 C s 257 3.923875 12 O s 230 -3.645600 11 C py 190 3.270269 9 C px 239 -3.174407 11 C dxy 41 2.590396 2 C py 39 2.565276 2 C s Vector 247 Occ=0.000000D+00 E= 2.780862D+00 MO Center= -7.5D-01, 4.2D-01, 2.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.918811 6 C s 189 -2.856019 9 C s 43 1.833606 2 C s 206 1.679788 10 H s 72 -1.652928 3 C s 228 1.236288 11 C s 286 1.223996 13 N s 167 -1.216880 8 H s 311 1.139925 14 O s 45 -1.057515 2 C py Vector 248 Occ=0.000000D+00 E= 2.822812D+00 MO Center= -9.2D-01, 9.9D-01, 2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.662491 11 C s 43 3.855374 2 C s 140 -3.401052 6 C s 189 -3.309179 9 C s 286 -2.565100 13 N s 72 -2.358656 3 C s 190 -2.204991 9 C px 185 2.003366 9 C s 10 -1.692248 1 O s 230 1.671894 11 C py Vector 249 Occ=0.000000D+00 E= 2.839145D+00 MO Center= -3.5D-01, 6.3D-01, 5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.531451 9 C s 140 -5.630229 6 C s 72 4.081825 3 C s 206 3.608054 10 H s 167 -3.395213 8 H s 97 -3.276645 4 C s 282 2.316176 13 N s 43 -2.302742 2 C s 224 1.981039 11 C s 132 1.947531 6 C s Vector 250 Occ=0.000000D+00 E= 2.875868D+00 MO Center= -4.5D-01, 9.8D-01, 3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 -4.325770 7 H s 68 3.953684 3 C s 140 -3.660005 6 C s 371 3.166849 17 H s 315 3.021721 14 O s 40 2.944090 2 C px 69 2.664622 3 C px 132 2.514470 6 C s 39 -2.408975 2 C s 70 2.249013 3 C py Vector 251 Occ=0.000000D+00 E= 2.883099D+00 MO Center= -2.2D-01, 8.2D-01, 5.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 4.765347 7 H s 371 3.736198 17 H s 140 3.545358 6 C s 132 -3.513081 6 C s 155 -2.734165 6 C dzz 181 2.625214 9 C s 167 2.387479 8 H s 10 -2.072408 1 O s 68 2.049931 3 C s 150 -2.050701 6 C dxx Vector 252 Occ=0.000000D+00 E= 2.898697D+00 MO Center= -2.2D-01, 5.0D-01, 6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 3.392540 8 H s 39 2.317963 2 C s 189 2.317415 9 C s 224 -2.309987 11 C s 225 2.065295 11 C px 139 -1.768331 6 C pz 188 1.649193 9 C pz 118 1.593658 5 H s 371 1.556098 17 H s 132 -1.483251 6 C s Vector 253 Occ=0.000000D+00 E= 2.941103D+00 MO Center= -1.8D-01, 6.2D-01, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.564704 6 C s 136 1.796540 6 C s 189 -1.691720 9 C s 68 1.432640 3 C s 185 -1.398371 9 C s 315 -1.381675 14 O s 253 -1.349579 12 O s 231 1.292330 11 C pz 190 1.222493 9 C px 282 1.192486 13 N s Vector 254 Occ=0.000000D+00 E= 2.967228D+00 MO Center= -5.0D-01, -3.1D-01, 4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.780883 4 C s 118 3.942638 5 H s 98 3.586315 4 C px 93 -2.631421 4 C s 340 -2.400640 15 O s 39 2.387653 2 C s 226 2.365507 11 C py 283 -2.311886 13 N px 188 -2.266429 9 C pz 68 -2.245148 3 C s Vector 255 Occ=0.000000D+00 E= 2.993900D+00 MO Center= -4.8D-02, 3.0D-01, 2.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.037872 3 C s 97 -2.707306 4 C s 98 -2.622690 4 C px 118 -1.926229 5 H s 311 -1.821553 14 O s 185 -1.802422 9 C s 206 1.721529 10 H s 283 1.687677 13 N px 99 -1.638972 4 C py 71 -1.621071 3 C pz Vector 256 Occ=0.000000D+00 E= 3.061923D+00 MO Center= 1.2D-01, 3.1D-01, 4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.051872 3 C s 185 1.585445 9 C s 98 -1.361940 4 C px 188 1.344492 9 C pz 283 1.321531 13 N px 139 -1.279698 6 C pz 167 1.284716 8 H s 315 -1.147009 14 O s 311 -1.071077 14 O s 113 1.030520 4 C dxz Vector 257 Occ=0.000000D+00 E= 3.079480D+00 MO Center= -2.0D-01, 4.0D-01, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.792887 3 C s 39 -3.942457 2 C s 97 -3.913143 4 C s 286 3.793901 13 N s 185 -2.828007 9 C s 188 -2.638701 9 C pz 206 -2.474108 10 H s 118 -2.354224 5 H s 98 -2.336266 4 C px 64 -2.223420 3 C s Vector 258 Occ=0.000000D+00 E= 3.124998D+00 MO Center= -3.0D-02, 6.2D-01, -5.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.421285 9 C s 315 -6.021295 14 O s 286 5.148301 13 N s 185 -3.958672 9 C s 140 -3.537644 6 C s 43 -3.276867 2 C s 72 3.099431 3 C s 228 -3.034481 11 C s 68 2.905557 3 C s 311 2.837225 14 O s Vector 259 Occ=0.000000D+00 E= 3.140868D+00 MO Center= -9.5D-02, 4.0D-01, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.857448 2 C s 189 -3.403458 9 C s 140 2.951780 6 C s 185 -2.500279 9 C s 10 -1.986530 1 O s 72 -1.758362 3 C s 226 1.568552 11 C py 136 1.497596 6 C s 93 1.449263 4 C s 116 1.330657 4 C dzz Vector 260 Occ=0.000000D+00 E= 3.183708D+00 MO Center= -2.3D-01, 9.1D-01, -2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.597448 14 O s 286 7.269071 13 N s 97 -4.464949 4 C s 311 4.276469 14 O s 140 4.208902 6 C s 68 3.066225 3 C s 287 2.864294 13 N px 136 2.571073 6 C s 71 -2.293452 3 C pz 10 2.267702 1 O s Vector 261 Occ=0.000000D+00 E= 3.194420D+00 MO Center= 5.4D-01, 6.3D-01, 2.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.419841 12 O s 344 4.168034 15 O s 286 -3.332720 13 N s 257 -3.289595 12 O s 340 -2.467352 15 O s 140 -2.019774 6 C s 225 -1.962554 11 C px 270 -1.911318 12 O dyy 224 1.889972 11 C s 272 -1.777683 12 O dzz Vector 262 Occ=0.000000D+00 E= 3.211390D+00 MO Center= -2.7D-01, 1.5D-01, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.449457 15 O s 287 3.770361 13 N px 340 -3.741093 15 O s 253 -3.562546 12 O s 286 -3.479918 13 N s 10 -3.109318 1 O s 315 -3.118606 14 O s 185 2.740282 9 C s 140 2.656048 6 C s 224 2.481335 11 C s Vector 263 Occ=0.000000D+00 E= 3.233209D+00 MO Center= -9.8D-01, -9.1D-02, -4.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.624601 13 N s 344 -9.022590 15 O s 340 8.429288 15 O s 97 -3.218252 4 C s 253 -3.204993 12 O s 228 -2.844731 11 C s 287 -2.494553 13 N px 140 2.273899 6 C s 104 2.112605 4 C pz 224 1.984212 11 C s Vector 264 Occ=0.000000D+00 E= 3.247303D+00 MO Center= -3.7D-01, -3.8D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.832724 15 O s 10 5.375484 1 O s 315 -4.691080 14 O s 39 4.405831 2 C s 224 -4.227376 11 C s 340 -3.944979 15 O s 253 -3.600381 12 O s 287 3.195508 13 N px 41 2.217822 2 C py 136 -2.053301 6 C s Vector 265 Occ=0.000000D+00 E= 3.257645D+00 MO Center= -1.0D-01, -4.3D-01, 1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.080091 1 O s 311 -3.837001 14 O s 39 -3.728451 2 C s 97 -3.164356 4 C s 340 -3.075781 15 O s 315 2.701557 14 O s 344 2.422865 15 O s 286 -2.379909 13 N s 14 -2.267775 1 O s 68 2.167852 3 C s Vector 266 Occ=0.000000D+00 E= 3.266666D+00 MO Center= -5.2D-01, 4.7D-01, 1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.157003 15 O s 253 -4.515258 12 O s 340 -4.418619 15 O s 315 -3.301181 14 O s 68 -2.854938 3 C s 311 2.833060 14 O s 287 2.771089 13 N px 286 -2.139119 13 N s 189 -1.962695 9 C s 225 1.754671 11 C px Vector 267 Occ=0.000000D+00 E= 3.297983D+00 MO Center= 3.5D-01, 4.0D-01, 4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.431946 2 C s 253 -4.729963 12 O s 315 -3.791629 14 O s 136 3.482537 6 C s 10 3.342110 1 O s 225 2.389439 11 C px 40 -2.271568 2 C px 189 -2.183383 9 C s 14 -2.165777 1 O s 287 2.045202 13 N px Vector 268 Occ=0.000000D+00 E= 3.311560D+00 MO Center= -2.4D-01, 7.5D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.588249 1 O s 344 -6.072230 15 O s 68 -4.662430 3 C s 340 4.628990 15 O s 140 -4.367722 6 C s 40 -3.868072 2 C px 315 3.676867 14 O s 287 -3.433295 13 N px 253 -3.274345 12 O s 39 3.099838 2 C s Vector 269 Occ=0.000000D+00 E= 3.319223D+00 MO Center= -1.2D-01, -3.9D-02, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.091019 9 C s 43 -5.817989 2 C s 228 -5.768479 11 C s 68 -5.138498 3 C s 311 5.108055 14 O s 72 4.269301 3 C s 185 3.012436 9 C s 315 -2.930460 14 O s 286 2.858478 13 N s 253 -2.712746 12 O s Vector 270 Occ=0.000000D+00 E= 3.346677D+00 MO Center= -3.0D-01, 7.0D-01, -4.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.891220 14 O s 136 3.843804 6 C s 39 -3.200769 2 C s 185 -2.886599 9 C s 68 -2.455946 3 C s 315 -2.334654 14 O s 132 -1.816025 6 C s 199 1.420837 9 C dxx 155 -1.362982 6 C dzz 192 -1.229658 9 C pz Vector 271 Occ=0.000000D+00 E= 3.361854D+00 MO Center= -1.2D-02, 1.5D-01, 5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.675791 9 C s 39 4.531778 2 C s 68 -4.150156 3 C s 136 -3.363477 6 C s 10 3.235767 1 O s 97 3.171308 4 C s 71 2.823011 3 C pz 282 -2.488079 13 N s 188 2.048578 9 C pz 224 -1.905858 11 C s Vector 272 Occ=0.000000D+00 E= 3.368532D+00 MO Center= 2.0D-01, -1.2D-01, 5.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.603852 3 C s 311 -3.333797 14 O s 97 -2.745081 4 C s 188 -2.412859 9 C pz 315 2.314185 14 O s 10 -2.255221 1 O s 71 -2.083590 3 C pz 136 1.934980 6 C s 206 -1.658202 10 H s 344 -1.662894 15 O s Vector 273 Occ=0.000000D+00 E= 3.388183D+00 MO Center= -5.0D-02, 8.5D-01, 4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 7.145565 11 C s 140 5.344450 6 C s 39 4.895863 2 C s 185 -4.866774 9 C s 188 -3.003300 9 C pz 181 2.268424 9 C s 220 -2.273854 11 C s 189 -2.201188 9 C s 186 -1.967173 9 C px 206 -1.950248 10 H s Vector 274 Occ=0.000000D+00 E= 3.417600D+00 MO Center= -1.9D-01, -2.1D-02, 3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.421126 3 C s 185 -5.423856 9 C s 39 -3.112788 2 C s 40 2.142326 2 C px 253 -1.942187 12 O s 69 1.837507 3 C px 315 -1.813833 14 O s 286 1.793944 13 N s 225 -1.642259 11 C px 113 1.584715 4 C dxz Vector 275 Occ=0.000000D+00 E= 3.425082D+00 MO Center= -5.2D-01, -2.4D-01, 3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.868621 4 C s 286 -4.670948 13 N s 340 -3.863531 15 O s 344 3.709923 15 O s 311 3.301552 14 O s 189 3.001457 9 C s 39 -2.570729 2 C s 140 -2.564510 6 C s 93 -2.297675 4 C s 157 -2.228737 7 H s Vector 276 Occ=0.000000D+00 E= 3.453599D+00 MO Center= -1.2D-01, 1.0D+00, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.800004 2 C s 189 3.803836 9 C s 185 -3.165644 9 C s 72 2.550276 3 C s 43 -2.474786 2 C s 136 2.408257 6 C s 228 -2.070346 11 C s 188 -1.765834 9 C pz 315 1.669108 14 O s 226 1.554501 11 C py Vector 277 Occ=0.000000D+00 E= 3.464101D+00 MO Center= -2.7D-02, 5.0D-01, 1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.843242 6 C s 68 -2.793011 3 C s 192 -2.333747 9 C pz 311 -2.313588 14 O s 188 -2.102725 9 C pz 185 2.053560 9 C s 139 1.949385 6 C pz 207 -1.693145 10 H s 239 -1.666386 11 C dxy 54 -1.484942 2 C dxy Vector 278 Occ=0.000000D+00 E= 3.472984D+00 MO Center= 6.1D-02, 6.6D-01, 4.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.078012 6 C s 253 -3.980770 12 O s 157 2.450254 7 H s 224 2.361947 11 C s 189 -2.185569 9 C s 68 -2.054285 3 C s 132 -1.914738 6 C s 155 -1.909680 6 C dzz 40 -1.776592 2 C px 206 -1.771152 10 H s Vector 279 Occ=0.000000D+00 E= 3.495130D+00 MO Center= -2.4D-01, -8.7D-02, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.857890 3 C s 185 -5.805650 9 C s 40 4.597853 2 C px 225 -3.839923 11 C px 189 -3.761637 9 C s 140 2.519131 6 C s 282 -2.243583 13 N s 227 -2.095493 11 C pz 41 1.972727 2 C py 72 -1.916959 3 C s Vector 280 Occ=0.000000D+00 E= 3.525512D+00 MO Center= 2.4D-01, 3.4D-01, 5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 4.745960 11 C s 136 -4.213572 6 C s 253 4.087591 12 O s 140 3.654974 6 C s 97 -2.822115 4 C s 225 -2.753857 11 C px 286 2.720728 13 N s 189 -2.413825 9 C s 315 -2.278121 14 O s 186 -2.130889 9 C px Vector 281 Occ=0.000000D+00 E= 3.550486D+00 MO Center= -2.3D-01, 3.8D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.240163 11 C s 185 -2.522933 9 C s 10 -2.458467 1 O s 41 -1.903752 2 C py 189 -1.816794 9 C s 136 1.691949 6 C s 69 -1.597890 3 C px 68 -1.532336 3 C s 135 -1.431799 6 C pz 286 -1.299696 13 N s Vector 282 Occ=0.000000D+00 E= 3.576139D+00 MO Center= 2.2D-02, 7.4D-01, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.930558 2 C s 68 -3.848270 3 C s 140 3.662619 6 C s 253 -3.355049 12 O s 282 -2.507741 13 N s 186 -2.236395 9 C px 228 -2.200183 11 C s 226 2.141921 11 C py 40 -2.110517 2 C px 167 2.107284 8 H s Vector 283 Occ=0.000000D+00 E= 3.607212D+00 MO Center= -3.5D-01, -8.9D-02, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 2.153154 8 H s 68 1.790266 3 C s 185 -1.691670 9 C s 140 1.455231 6 C s 132 -1.387431 6 C s 155 -1.340663 6 C dzz 239 1.298851 11 C dxy 206 1.234221 10 H s 97 -1.225904 4 C s 118 1.096890 5 H s Vector 284 Occ=0.000000D+00 E= 3.616267D+00 MO Center= -2.9D-01, 5.2D-02, 4.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 -4.684468 3 C px 97 -4.567282 4 C s 39 4.276408 2 C s 40 -2.896959 2 C px 41 -2.746009 2 C py 140 -2.689751 6 C s 68 -2.635777 3 C s 70 -2.630227 3 C py 136 2.067701 6 C s 167 -2.003187 8 H s Vector 285 Occ=0.000000D+00 E= 3.645328D+00 MO Center= -8.6D-03, 1.3D+00, 1.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.991006 6 C s 189 -3.546473 9 C s 132 -2.572769 6 C s 157 2.147101 7 H s 167 1.693678 8 H s 150 -1.675165 6 C dxx 253 -1.683436 12 O s 155 -1.600771 6 C dzz 68 -1.542007 3 C s 136 1.540087 6 C s Vector 286 Occ=0.000000D+00 E= 3.656501D+00 MO Center= 8.6D-03, 9.2D-01, 2.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.908920 2 C s 224 -4.919536 11 C s 226 3.093034 11 C py 167 -2.773092 8 H s 155 2.195067 6 C dzz 185 -1.997995 9 C s 54 1.964086 2 C dxy 157 -1.959265 7 H s 227 -1.730884 11 C pz 132 1.717647 6 C s Vector 287 Occ=0.000000D+00 E= 3.670097D+00 MO Center= -1.4D-01, -1.1D-01, 4.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.085660 11 C s 39 -4.133896 2 C s 41 -3.190815 2 C py 136 -2.830131 6 C s 189 2.619635 9 C s 43 -2.386516 2 C s 226 -2.389166 11 C py 228 -2.319522 11 C s 118 -2.215593 5 H s 72 2.145647 3 C s Vector 288 Occ=0.000000D+00 E= 3.700486D+00 MO Center= 2.0D-01, 1.0D+00, 3.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -2.877365 9 C s 224 2.832832 11 C s 136 2.756631 6 C s 185 -2.364941 9 C s 97 2.132491 4 C s 43 1.948160 2 C s 228 1.848149 11 C s 72 -1.802418 3 C s 140 1.759933 6 C s 253 1.728065 12 O s Vector 289 Occ=0.000000D+00 E= 3.715791D+00 MO Center= 5.7D-01, 3.6D-01, 4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.309695 9 C s 224 -2.112421 11 C s 68 1.820704 3 C s 240 -1.712106 11 C dxz 371 -1.502044 17 H s 39 -1.404235 2 C s 227 1.369955 11 C pz 97 1.317962 4 C s 118 1.324109 5 H s 186 1.253526 9 C px Vector 290 Occ=0.000000D+00 E= 3.736239D+00 MO Center= 7.3D-01, 1.2D+00, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.720753 10 H s 39 4.489737 2 C s 204 3.628528 9 C dzz 224 -3.574887 11 C s 184 -2.424902 9 C pz 41 2.023251 2 C py 157 2.015094 7 H s 225 1.960325 11 C px 152 -1.789031 6 C dxz 214 -1.708958 10 H pz Vector 291 Occ=0.000000D+00 E= 3.763135D+00 MO Center= 1.9D-01, -1.9D-01, 6.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.133551 6 C s 68 3.240141 3 C s 224 2.825392 11 C s 189 -2.729136 9 C s 69 2.350250 3 C px 10 2.328463 1 O s 206 -2.294447 10 H s 113 2.206277 4 C dxz 84 -2.054799 3 C dxz 39 -2.039758 2 C s Vector 292 Occ=0.000000D+00 E= 3.784238D+00 MO Center= -4.3D-01, -3.3D-01, -2.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 2.420456 4 C s 118 -2.376190 5 H s 206 2.089884 10 H s 253 -2.037436 12 O s 64 -1.980559 3 C s 111 1.926489 4 C dxx 226 1.844380 11 C py 87 -1.695978 3 C dzz 371 1.675254 17 H s 69 1.653387 3 C px Vector 293 Occ=0.000000D+00 E= 3.809328D+00 MO Center= 2.7D-01, 3.6D-01, 1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.898419 6 C s 87 2.810394 3 C dzz 111 -2.180575 4 C dxx 228 -2.094833 11 C s 118 1.996366 5 H s 190 1.982884 9 C px 371 -1.975035 17 H s 315 -1.936803 14 O s 64 1.875800 3 C s 112 -1.883249 4 C dxy Vector 294 Occ=0.000000D+00 E= 3.814174D+00 MO Center= 1.6D-01, 2.6D-01, 1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.001155 9 C s 39 3.553944 2 C s 224 -3.211320 11 C s 35 -2.250461 2 C s 113 -2.135712 4 C dxz 167 2.121478 8 H s 118 -1.876527 5 H s 155 -1.869444 6 C dzz 203 -1.862675 9 C dyz 82 1.840719 3 C dxx Vector 295 Occ=0.000000D+00 E= 3.829753D+00 MO Center= 2.6D-01, 2.1D-01, 5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.605829 2 C py 226 2.483910 11 C py 140 2.159234 6 C s 257 -2.116404 12 O s 57 -2.006051 2 C dyz 225 1.934077 11 C px 241 -1.908995 11 C dyy 35 1.886581 2 C s 42 -1.804761 2 C pz 56 1.788134 2 C dyy Vector 296 Occ=0.000000D+00 E= 3.846834D+00 MO Center= 4.3D-01, 9.1D-01, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.549126 9 C s 140 -4.075723 6 C s 39 2.690983 2 C s 72 2.598184 3 C s 239 2.577441 11 C dxy 157 -2.221623 7 H s 371 -2.180711 17 H s 152 2.141440 6 C dxz 97 -2.113379 4 C s 35 -1.989757 2 C s Vector 297 Occ=0.000000D+00 E= 3.858820D+00 MO Center= 5.9D-01, 2.4D-01, 4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.235444 9 C s 43 -3.793325 2 C s 228 -3.806114 11 C s 72 3.516960 3 C s 286 -3.004910 13 N s 185 -2.793646 9 C s 157 -2.644014 7 H s 39 2.427406 2 C s 220 2.254954 11 C s 371 2.118935 17 H s Vector 298 Occ=0.000000D+00 E= 3.904530D+00 MO Center= 7.4D-01, 1.1D-01, 7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.377832 9 C s 185 3.271488 9 C s 224 -3.170297 11 C s 55 2.813978 2 C dxz 97 2.535203 4 C s 43 -2.303878 2 C s 72 2.224196 3 C s 228 -2.137838 11 C s 84 2.093001 3 C dxz 282 -2.045132 13 N s Vector 299 Occ=0.000000D+00 E= 3.922585D+00 MO Center= 3.9D-01, -5.7D-01, 7.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 371 3.248549 17 H s 189 3.204344 9 C s 118 -2.765799 5 H s 72 2.138878 3 C s 140 -2.125929 6 C s 64 -2.020602 3 C s 181 1.909295 9 C s 87 -1.898542 3 C dzz 43 -1.804155 2 C s 86 1.716707 3 C dyz Vector 300 Occ=0.000000D+00 E= 3.944022D+00 MO Center= -1.8D-01, -1.7D-01, 6.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.480091 2 C dxy 64 -3.053627 3 C s 82 -2.974499 3 C dxx 83 -2.948184 3 C dxy 239 2.818536 11 C dxy 53 2.623331 2 C dxx 35 2.598871 2 C s 43 -2.512600 2 C s 181 2.478906 9 C s 189 2.491173 9 C s Vector 301 Occ=0.000000D+00 E= 3.952644D+00 MO Center= -3.0D-01, -1.2D-01, 6.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.111693 11 C s 43 3.897342 2 C s 189 -3.605883 9 C s 185 3.368372 9 C s 72 -3.330489 3 C s 68 -2.730638 3 C s 40 -2.299156 2 C px 82 -2.295694 3 C dxx 286 2.138329 13 N s 118 1.968523 5 H s Vector 302 Occ=0.000000D+00 E= 3.975274D+00 MO Center= -5.6D-01, -1.9D-01, 7.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.402717 9 C s 140 -3.249930 6 C s 224 -3.200677 11 C s 43 -2.679760 2 C s 72 2.640785 3 C s 228 -2.183876 11 C s 39 1.794168 2 C s 68 -1.776603 3 C s 54 -1.494788 2 C dxy 44 1.370708 2 C px Vector 303 Occ=0.000000D+00 E= 3.982711D+00 MO Center= -1.2D+00, 2.1D+00, -4.3D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.855807 6 C s 68 2.605543 3 C s 286 -1.323856 13 N s 39 -1.137351 2 C s 344 0.989433 15 O s 185 0.970147 9 C s 189 -0.904313 9 C s 161 -0.850089 7 H py 118 -0.819711 5 H s 98 -0.763119 4 C px Vector 304 Occ=0.000000D+00 E= 3.994220D+00 MO Center= -9.9D-01, 4.5D-01, 7.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.391231 9 C s 224 -2.840449 11 C s 140 -2.772211 6 C s 72 1.770088 3 C s 43 -1.716075 2 C s 97 -1.303079 4 C s 228 -1.299056 11 C s 239 -1.269282 11 C dxy 41 1.092999 2 C py 10 1.082564 1 O s Vector 305 Occ=0.000000D+00 E= 4.005913D+00 MO Center= -6.7D-01, 9.0D-01, 7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.274481 9 C s 286 -2.473520 13 N s 72 2.182131 3 C s 43 -2.046101 2 C s 140 -1.900774 6 C s 10 -1.733579 1 O s 228 -1.569141 11 C s 224 -1.229904 11 C s 54 -1.159071 2 C dxy 185 1.110040 9 C s Vector 306 Occ=0.000000D+00 E= 4.038047D+00 MO Center= -3.2D-01, 8.6D-01, 4.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.698612 9 C s 43 -2.673256 2 C s 228 -2.652667 11 C s 72 2.279871 3 C s 185 1.975209 9 C s 140 -1.489808 6 C s 152 -1.424875 6 C dxz 68 -1.342201 3 C s 201 -1.306034 9 C dxz 64 1.294621 3 C s Vector 307 Occ=0.000000D+00 E= 4.051387D+00 MO Center= 5.1D-01, -2.4D-01, 9.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.589156 2 C s 68 -2.821764 3 C s 97 2.355361 4 C s 185 -2.285354 9 C s 64 1.938838 3 C s 371 -1.556349 17 H s 87 1.520693 3 C dzz 35 -1.421610 2 C s 54 -1.319262 2 C dxy 93 -1.300820 4 C s Vector 308 Occ=0.000000D+00 E= 4.061650D+00 MO Center= 3.5D-02, 1.2D+00, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.168095 6 C s 224 2.524475 11 C s 189 -2.494683 9 C s 225 -2.004589 11 C px 39 -1.687296 2 C s 242 -1.610840 11 C dyz 35 -1.376853 2 C s 200 1.356461 9 C dxy 41 -1.323995 2 C py 181 -1.316683 9 C s Vector 309 Occ=0.000000D+00 E= 4.090945D+00 MO Center= -3.0D-01, -9.8D-01, 8.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -2.852272 11 C s 39 2.653398 2 C s 228 2.390295 11 C s 282 2.290096 13 N s 43 2.154243 2 C s 68 -2.119594 3 C s 189 -2.057516 9 C s 72 -1.746986 3 C s 100 1.626030 4 C pz 41 1.349230 2 C py Vector 310 Occ=0.000000D+00 E= 4.141377D+00 MO Center= 1.1D+00, 1.7D+00, -2.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.073332 9 C s 189 -4.526532 9 C s 68 -3.621896 3 C s 43 3.262256 2 C s 72 -2.980473 3 C s 228 2.946459 11 C s 224 -2.624150 11 C s 181 -2.159638 9 C s 220 2.156680 11 C s 97 2.028126 4 C s Vector 311 Occ=0.000000D+00 E= 4.196789D+00 MO Center= -5.4D-01, 1.9D+00, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 7.675851 6 C s 185 -7.083890 9 C s 224 2.670361 11 C s 137 2.582725 6 C px 132 -2.436348 6 C s 181 2.418467 9 C s 186 1.923229 9 C px 204 1.638330 9 C dzz 138 -1.597579 6 C py 150 -1.520990 6 C dxx Vector 312 Occ=0.000000D+00 E= 4.226799D+00 MO Center= 6.6D-01, 1.5D-01, 9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -6.327112 3 C s 39 6.122843 2 C s 97 2.186693 4 C s 40 -1.712687 2 C px 362 1.536180 16 H s 140 -1.515593 6 C s 206 1.512816 10 H s 132 1.417567 6 C s 64 1.400339 3 C s 69 -1.338465 3 C px Vector 313 Occ=0.000000D+00 E= 4.257699D+00 MO Center= 1.6D+00, 1.2D+00, 2.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.537112 4 C s 225 -2.812849 11 C px 68 -2.730736 3 C s 253 2.642166 12 O s 239 -2.593734 11 C dxy 39 2.410896 2 C s 226 2.276171 11 C py 54 -2.127747 2 C dxy 82 2.097261 3 C dxx 185 -2.100130 9 C s Vector 314 Occ=0.000000D+00 E= 4.276088D+00 MO Center= 5.8D-01, 1.4D+00, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.884152 11 C s 185 -5.567303 9 C s 39 -5.111829 2 C s 68 4.672922 3 C s 186 -4.592958 9 C px 136 -3.846035 6 C s 187 3.333390 9 C py 97 -3.263521 4 C s 225 -3.127829 11 C px 140 3.102597 6 C s Vector 315 Occ=0.000000D+00 E= 4.299617D+00 MO Center= 1.1D+00, 4.4D-01, 5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.738046 9 C s 43 -2.572691 2 C s 55 -2.427167 2 C dxz 228 -2.436525 11 C s 54 2.376103 2 C dxy 185 2.186790 9 C s 72 2.120953 3 C s 136 -2.061196 6 C s 68 1.823141 3 C s 206 -1.636244 10 H s Vector 316 Occ=0.000000D+00 E= 4.320120D+00 MO Center= 4.6D-01, 9.2D-03, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 3.461809 11 C dxy 54 3.413424 2 C dxy 39 3.134503 2 C s 68 -3.091960 3 C s 97 2.875952 4 C s 181 2.321805 9 C s 240 -2.139959 11 C dxz 242 2.129905 11 C dyz 224 -1.650811 11 C s 204 1.541208 9 C dzz Vector 317 Occ=0.000000D+00 E= 4.355944D+00 MO Center= -9.5D-01, -1.3D+00, 1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.708311 4 C s 69 6.557639 3 C px 39 -5.295794 2 C s 40 4.788846 2 C px 100 3.970580 4 C pz 98 3.616933 4 C px 70 3.409012 3 C py 185 -3.141620 9 C s 225 -2.956458 11 C px 71 2.775431 3 C pz Vector 318 Occ=0.000000D+00 E= 4.398755D+00 MO Center= -7.7D-01, -7.5D-01, -7.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 4.158496 9 C s 189 3.292152 9 C s 136 -3.172252 6 C s 344 2.232736 15 O s 39 -2.132150 2 C s 72 2.074537 3 C s 43 -2.033686 2 C s 286 -1.868774 13 N s 287 1.834347 13 N px 279 1.701518 13 N px Vector 319 Occ=0.000000D+00 E= 4.474585D+00 MO Center= -7.4D-01, -8.3D-01, 2.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.236682 4 C s 39 -3.420436 2 C s 224 3.068644 11 C s 68 -2.884368 3 C s 116 -1.884466 4 C dzz 93 -1.802572 4 C s 282 -1.669817 13 N s 311 1.643235 14 O s 228 -1.612677 11 C s 220 -1.542676 11 C s Vector 320 Occ=0.000000D+00 E= 4.562856D+00 MO Center= -4.6D-01, 1.2D+00, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.233874 11 C s 157 2.969510 7 H s 167 2.823032 8 H s 220 -2.685432 11 C s 155 -2.524978 6 C dzz 185 2.201733 9 C s 136 -2.186736 6 C s 132 -2.144277 6 C s 97 -2.123389 4 C s 206 -2.053915 10 H s Vector 321 Occ=0.000000D+00 E= 4.659916D+00 MO Center= -3.3D-01, 5.6D-01, 2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.671913 3 C s 39 2.490826 2 C s 155 -1.697992 6 C dzz 167 1.672858 8 H s 157 1.663107 7 H s 181 1.633668 9 C s 140 -1.613319 6 C s 132 -1.456868 6 C s 40 1.449534 2 C px 253 1.379662 12 O s Vector 322 Occ=0.000000D+00 E= 4.794580D+00 MO Center= -1.1D+00, -8.1D-01, -5.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.609863 13 N s 118 2.638860 5 H s 286 -2.151766 13 N s 189 2.112311 9 C s 116 -1.994448 4 C dzz 93 -1.919588 4 C s 64 1.889061 3 C s 111 -1.826243 4 C dxx 315 1.796003 14 O s 43 -1.705485 2 C s Vector 323 Occ=0.000000D+00 E= 4.815126D+00 MO Center= -2.9D-01, 3.7D-01, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.698681 3 C pz 207 -1.554118 10 H s 224 1.556821 11 C s 140 1.485185 6 C s 372 -1.427356 17 H s 189 1.331787 9 C s 220 -1.291537 11 C s 192 -1.184592 9 C pz 315 -1.087311 14 O s 65 1.073282 3 C px Vector 324 Occ=0.000000D+00 E= 4.846831D+00 MO Center= -1.3D+00, -1.1D+00, -1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.894963 9 C s 189 1.471640 9 C s 118 -1.402325 5 H s 112 1.374680 4 C dxy 297 -1.315508 13 N dxy 291 1.282956 13 N dxy 228 -1.180409 11 C s 136 -1.070064 6 C s 43 -1.055526 2 C s 72 0.920076 3 C s Vector 325 Occ=0.000000D+00 E= 4.866271D+00 MO Center= -1.3D+00, -1.1D+00, -1.1D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.658078 9 C s 224 -2.355090 11 C s 294 1.654674 13 N dyz 68 -1.505024 3 C s 136 -1.426305 6 C s 300 -1.403870 13 N dyz 225 1.168660 11 C px 189 1.124827 9 C s 39 1.044934 2 C s 181 -0.935885 9 C s Vector 326 Occ=0.000000D+00 E= 4.972234D+00 MO Center= 1.9D-01, 4.8D-01, 4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 2.000111 9 C s 189 1.991069 9 C s 53 1.773789 2 C dxx 140 -1.779265 6 C s 64 -1.765466 3 C s 37 -1.596428 2 C py 82 -1.512973 3 C dxx 222 -1.510565 11 C py 65 -1.495001 3 C px 240 -1.476493 11 C dxz Vector 327 Occ=0.000000D+00 E= 5.025009D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 1.384237 15 O py 185 -1.161874 9 C s 334 -1.120344 15 O py 342 -0.945918 15 O py 288 -0.822834 13 N py 344 -0.798498 15 O s 224 0.692922 11 C s 315 0.652567 14 O s 337 -0.634736 15 O px 140 0.598325 6 C s Vector 328 Occ=0.000000D+00 E= 5.029041D+00 MO Center= -1.5D+00, -1.2D+00, -1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 3.673244 13 N s 189 -2.822302 9 C s 344 -2.795583 15 O s 72 -2.430281 3 C s 43 1.974128 2 C s 298 -1.562481 13 N dxz 228 1.450439 11 C s 104 1.286726 4 C pz 287 -1.137921 13 N px 339 1.066334 15 O pz Vector 329 Occ=0.000000D+00 E= 5.048728D+00 MO Center= 1.4D+00, 1.5D+00, 2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.947716 9 C s 228 -2.626464 11 C s 43 -2.516991 2 C s 72 2.207266 3 C s 231 1.689197 11 C pz 39 1.535557 2 C s 252 -1.245525 12 O pz 344 1.078708 15 O s 248 0.984495 12 O pz 256 0.986572 12 O pz Vector 330 Occ=0.000000D+00 E= 5.078214D+00 MO Center= -7.5D-01, -8.1D-01, -1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.944049 9 C s 140 -3.174617 6 C s 286 2.782982 13 N s 72 1.974760 3 C s 43 -1.893875 2 C s 344 -1.623460 15 O s 228 -1.597601 11 C s 185 -1.561738 9 C s 104 1.328260 4 C pz 74 1.220844 3 C py Vector 331 Occ=0.000000D+00 E= 5.088753D+00 MO Center= -1.7D-01, 1.7D+00, 4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.932827 9 C s 43 -3.273333 2 C s 72 3.188586 3 C s 228 -3.123059 11 C s 192 2.287615 9 C pz 143 -2.104332 6 C pz 206 1.762664 10 H s 191 -1.535545 9 C py 140 -1.477916 6 C s 204 -1.482815 9 C dzz Vector 332 Occ=0.000000D+00 E= 5.104905D+00 MO Center= -1.2D+00, -1.2D+00, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.395298 13 N s 97 -2.438404 4 C s 94 1.451310 4 C px 102 -1.375529 4 C px 68 1.345882 3 C s 100 1.282163 4 C pz 119 -1.263039 5 H s 286 1.185182 13 N s 185 1.116508 9 C s 75 -1.106728 3 C pz Vector 333 Occ=0.000000D+00 E= 5.170262D+00 MO Center= -4.6D-01, 1.6D+00, -4.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.651655 9 C s 72 2.972499 3 C s 43 -2.777297 2 C s 140 -2.744253 6 C s 228 -2.405841 11 C s 133 -2.172545 6 C px 182 -1.870330 9 C px 181 1.632678 9 C s 185 -1.567857 9 C s 184 1.414099 9 C pz Vector 334 Occ=0.000000D+00 E= 5.181609D+00 MO Center= -3.9D-01, -3.5D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 2.830712 14 O s 189 2.160757 9 C s 185 -2.034238 9 C s 286 -1.751111 13 N s 287 -1.678736 13 N px 140 -1.494766 6 C s 44 1.236244 2 C px 282 -1.216711 13 N s 72 1.200334 3 C s 289 1.054195 13 N pz Vector 335 Occ=0.000000D+00 E= 5.235912D+00 MO Center= 1.4D+00, -3.9D-01, 1.4D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.123387 9 C s 228 -3.937059 11 C s 43 -3.638672 2 C s 40 -3.374732 2 C px 68 -3.137606 3 C s 69 -3.003287 3 C px 41 -2.809638 2 C py 72 2.763921 3 C s 226 -2.115452 11 C py 239 1.966394 11 C dxy Vector 336 Occ=0.000000D+00 E= 5.253477D+00 MO Center= -1.1D+00, -1.1D+00, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.981467 13 N s 93 -3.073832 4 C s 189 2.936673 9 C s 286 -2.608349 13 N s 72 2.489650 3 C s 64 2.332304 3 C s 111 -2.340922 4 C dxx 43 -2.108768 2 C s 185 -1.826339 9 C s 40 1.803617 2 C px Vector 337 Occ=0.000000D+00 E= 5.476074D+00 MO Center= -1.2D+00, -1.0D+00, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 2.168707 13 N pz 118 -2.132979 5 H s 301 2.037690 13 N dzz 112 1.995876 4 C dxy 297 -1.923152 13 N dxy 100 1.806913 4 C pz 39 -1.658794 2 C s 96 1.523005 4 C pz 296 -1.448492 13 N dxx 111 1.398058 4 C dxx Vector 338 Occ=0.000000D+00 E= 5.533607D+00 MO Center= -1.4D+00, -1.2D+00, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 3.983169 13 N dxz 113 3.770959 4 C dxz 286 2.035510 13 N s 300 1.962232 13 N dyz 189 -1.813074 9 C s 115 1.605289 4 C dyz 292 -1.508547 13 N dxz 118 1.492725 5 H s 72 -1.453465 3 C s 116 1.388211 4 C dzz Vector 339 Occ=0.000000D+00 E= 5.563585D+00 MO Center= 1.9D+00, 2.6D-01, 1.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.767644 11 C s 39 1.756009 2 C s 140 1.163506 6 C s 10 -1.157213 1 O s 250 -1.121085 12 O px 286 -0.986465 13 N s 9 -0.933629 1 O pz 228 -0.898352 11 C s 226 0.853422 11 C py 7 -0.823910 1 O px Vector 340 Occ=0.000000D+00 E= 5.746561D+00 MO Center= 2.0D+00, 4.3D-01, 9.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.577090 11 C s 54 2.397155 2 C dxy 225 -2.264902 11 C px 39 -2.183907 2 C s 239 2.104307 11 C dxy 55 -1.950616 2 C dxz 41 -1.803614 2 C py 42 1.664053 2 C pz 226 -1.537840 11 C py 40 1.261573 2 C px Vector 341 Occ=0.000000D+00 E= 5.999536D+00 MO Center= 1.9D+00, -2.5D-01, 1.4D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.360117 9 C s 43 -2.333905 2 C s 72 2.254962 3 C s 228 -2.007897 11 C s 8 -1.654968 1 O py 361 -1.400306 16 H s 68 -1.379500 3 C s 140 -1.254126 6 C s 45 1.159768 2 C py 230 -1.054568 11 C py Vector 342 Occ=0.000000D+00 E= 6.166876D+00 MO Center= 2.1D+00, 9.6D-01, 5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.603629 2 C px 185 -2.030252 9 C s 41 1.912505 2 C py 68 1.849472 3 C s 140 1.724675 6 C s 225 -1.538618 11 C px 251 1.524013 12 O py 226 1.446297 11 C py 227 -1.387116 11 C pz 69 1.247574 3 C px Vector 343 Occ=0.000000D+00 E= 6.289542D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 -2.178140 13 N s 118 2.131957 5 H s 296 2.032311 13 N dxx 111 -1.751047 4 C dxx 278 1.706600 13 N s 112 -1.659960 4 C dxy 281 -1.445177 13 N pz 297 1.409940 13 N dxy 64 1.367948 3 C s 337 -1.299396 15 O px Vector 344 Occ=0.000000D+00 E= 6.408454D+00 MO Center= -1.3D+00, -1.1D+00, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 2.308552 13 N px 298 -2.044130 13 N dxz 315 -1.488928 14 O s 308 1.340425 14 O px 344 1.305399 15 O s 283 1.265849 13 N px 337 1.258910 15 O px 280 1.020161 13 N py 113 -1.003192 4 C dxz 327 1.000196 14 O dxz Vector 345 Occ=0.000000D+00 E= 6.741312D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 1.411348 15 O dyz 189 0.922973 9 C s 140 -0.789674 6 C s 350 -0.777840 15 O dxz 358 -0.696954 15 O dyz 351 -0.525864 15 O dyy 72 0.515143 3 C s 349 -0.461573 15 O dxy 39 0.440741 2 C s 356 0.390808 15 O dxz Vector 346 Occ=0.000000D+00 E= 6.839464D+00 MO Center= -1.1D+00, -9.6D-01, -1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -1.814952 13 N s 185 1.735316 9 C s 323 0.996618 14 O dyz 224 0.943661 11 C s 100 -0.893446 4 C pz 69 -0.838015 3 C px 344 0.822582 15 O s 320 0.803779 14 O dxy 41 -0.774389 2 C py 349 0.775309 15 O dxy Vector 347 Occ=0.000000D+00 E= 6.847161D+00 MO Center= -1.7D+00, -1.2D+00, -1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.685720 9 C s 68 -1.351470 3 C s 283 -1.301304 13 N px 100 1.284713 4 C pz 286 1.195745 13 N s 98 1.166401 4 C px 69 1.157083 3 C px 282 1.117316 13 N s 189 1.057700 9 C s 140 -1.043783 6 C s Vector 348 Occ=0.000000D+00 E= 6.863449D+00 MO Center= -4.4D-01, -6.1D-01, -1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.308802 9 C s 97 -2.245281 4 C s 189 2.215250 9 C s 286 1.841617 13 N s 224 -1.367966 11 C s 140 -1.331702 6 C s 315 -1.156286 14 O s 136 -1.082185 6 C s 43 -1.055517 2 C s 321 -1.057522 14 O dxz Vector 349 Occ=0.000000D+00 E= 6.908795D+00 MO Center= 2.2D+00, 1.3D+00, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 -0.978472 12 O dyz 40 0.950906 2 C px 140 -0.940261 6 C s 225 -0.918035 11 C px 185 -0.879509 9 C s 227 -0.881418 11 C pz 263 0.828601 12 O dxz 242 -0.760869 11 C dyz 253 0.743860 12 O s 69 0.733641 3 C px Vector 350 Occ=0.000000D+00 E= 6.930349D+00 MO Center= 2.0D+00, 2.6D-01, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.128553 1 O dxy 263 0.955101 12 O dxz 189 -0.806924 9 C s 97 0.779667 4 C s 43 0.738738 2 C s 228 0.741501 11 C s 25 -0.715614 1 O dxy 72 -0.718161 3 C s 265 0.703515 12 O dyz 269 -0.640462 12 O dxz Vector 351 Occ=0.000000D+00 E= 6.939506D+00 MO Center= -1.1D+00, -1.0D+00, -1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.232375 9 C s 228 -1.522122 11 C s 43 -1.503156 2 C s 72 1.359693 3 C s 185 1.264317 9 C s 136 -0.969557 6 C s 323 0.971506 14 O dyz 352 -0.778381 15 O dyz 349 -0.767265 15 O dxy 224 -0.739116 11 C s Vector 352 Occ=0.000000D+00 E= 6.947635D+00 MO Center= 1.9D+00, 2.2D-01, 9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.810184 11 C s 40 -1.310879 2 C px 68 -1.296508 3 C s 185 1.060472 9 C s 263 -0.931910 12 O dxz 22 -0.885446 1 O dyz 41 -0.829099 2 C py 39 -0.758455 2 C s 54 0.711942 2 C dxy 226 -0.709556 11 C py Vector 353 Occ=0.000000D+00 E= 6.976085D+00 MO Center= -1.1D+00, -9.7D-01, -1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.773420 9 C s 140 -1.329826 6 C s 224 -1.081972 11 C s 320 0.967500 14 O dxy 68 -0.951131 3 C s 189 0.873894 9 C s 349 -0.875997 15 O dxy 225 0.709194 11 C px 186 0.696924 9 C px 187 -0.655334 9 C py Vector 354 Occ=0.000000D+00 E= 7.045547D+00 MO Center= -1.0D-01, -8.3D-01, -3.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -1.104762 11 C s 68 1.041895 3 C s 40 0.824276 2 C px 41 0.780581 2 C py 283 -0.677552 13 N px 228 0.595534 11 C s 349 -0.565450 15 O dxy 18 -0.557877 1 O dxx 23 0.541098 1 O dzz 350 0.533915 15 O dxz Vector 355 Occ=0.000000D+00 E= 7.046689D+00 MO Center= 6.1D-01, -6.6D-01, 2.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.009024 11 C s 41 -1.397457 2 C py 39 -1.116390 2 C s 42 0.859225 2 C pz 226 -0.829147 11 C py 97 -0.730503 4 C s 18 0.675680 1 O dxx 23 -0.623740 1 O dzz 185 0.617096 9 C s 263 0.574626 12 O dxz Vector 356 Occ=0.000000D+00 E= 7.113624D+00 MO Center= 1.9D+00, -2.0D-01, 1.3D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.183709 1 O s 185 1.941933 9 C s 97 -1.663877 4 C s 253 1.378224 12 O s 226 -1.195461 11 C py 22 -1.168894 1 O dyz 20 -1.121718 1 O dxz 361 -1.044631 16 H s 54 1.023241 2 C dxy 26 0.913543 1 O dxz Vector 357 Occ=0.000000D+00 E= 7.169560D+00 MO Center= -1.2D+00, -1.0D+00, -1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.336619 3 C s 97 -1.774481 4 C s 285 1.756631 13 N pz 286 1.765363 13 N s 282 1.699915 13 N s 228 -1.242892 11 C s 185 -1.051947 9 C s 350 1.053668 15 O dxz 189 1.036647 9 C s 43 -1.009991 2 C s Vector 358 Occ=0.000000D+00 E= 7.250680D+00 MO Center= 2.3D+00, 8.9D-01, 6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.492966 12 O s 39 -2.528126 2 C s 228 2.264941 11 C s 239 -2.038743 11 C dxy 43 1.806912 2 C s 381 -1.716067 18 H s 140 -1.606884 6 C s 54 -1.596140 2 C dxy 254 -1.590265 12 O px 189 -1.340454 9 C s Vector 359 Occ=0.000000D+00 E= 7.299328D+00 MO Center= 2.1D+00, 3.3D-01, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.363925 1 O s 253 2.789067 12 O s 185 -1.309868 9 C s 55 -1.177405 2 C dxz 262 -1.175838 12 O dxy 268 1.164538 12 O dxy 220 -1.151828 11 C s 225 -1.100308 11 C px 35 -0.972883 2 C s 254 -0.972018 12 O px Vector 360 Occ=0.000000D+00 E= 7.381888D+00 MO Center= 1.5D-01, -4.3D-01, -7.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.213467 14 O s 253 -2.563531 12 O s 10 2.403003 1 O s 286 2.108408 13 N s 285 1.730004 13 N pz 340 1.713445 15 O s 312 -1.413506 14 O px 68 -1.356678 3 C s 278 -1.112019 13 N s 100 1.044382 4 C pz Vector 361 Occ=0.000000D+00 E= 7.405180D+00 MO Center= -1.1D+00, -9.4D-01, -1.0D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.637173 15 O s 286 2.858510 13 N s 185 -2.617121 9 C s 253 2.533338 12 O s 283 2.521597 13 N px 68 2.112790 3 C s 97 -2.105547 4 C s 10 -2.069299 1 O s 39 -1.973627 2 C s 224 1.842462 11 C s Vector 362 Occ=0.000000D+00 E= 7.420627D+00 MO Center= 4.5D-01, -4.0D-01, -4.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.070837 14 O s 10 -3.451982 1 O s 253 2.940885 12 O s 283 -2.860490 13 N px 39 -2.685245 2 C s 340 -2.093899 15 O s 40 1.735476 2 C px 140 -1.693003 6 C s 312 -1.450460 14 O px 98 1.394973 4 C px Vector 363 Occ=0.000000D+00 E= 7.472710D+00 MO Center= 2.2D+00, 5.0D-01, 9.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 2.736715 11 C s 43 2.485396 2 C s 189 -2.239083 9 C s 72 -1.761629 3 C s 381 -1.599081 18 H s 230 1.389163 11 C py 255 1.278953 12 O py 361 -1.262937 16 H s 257 -1.121752 12 O s 140 -1.088189 6 C s Vector 364 Occ=0.000000D+00 E= 7.502457D+00 MO Center= 2.1D+00, 2.9D-01, 1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.062058 11 C px 40 -2.859982 2 C px 10 2.729111 1 O s 68 -2.513936 3 C s 253 -2.317840 12 O s 185 2.164458 9 C s 254 1.653746 12 O px 35 -1.624944 2 C s 255 1.497584 12 O py 220 1.465467 11 C s Vector 365 Occ=0.000000D+00 E= 8.646133D+00 MO Center= 2.3D-01, -3.0D-01, 7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.938742 9 C s 140 -4.686571 6 C s 64 -3.725425 3 C s 35 -3.687495 2 C s 68 -3.604108 3 C s 224 -3.424450 11 C s 72 3.253002 3 C s 43 -3.156953 2 C s 220 -2.958108 11 C s 39 -2.847799 2 C s Vector 366 Occ=0.000000D+00 E= 8.661640D+00 MO Center= -3.9D-01, 9.0D-01, 1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.723700 9 C s 132 -4.115227 6 C s 185 -3.455355 9 C s 181 -3.091561 9 C s 97 2.994599 4 C s 136 -2.996484 6 C s 72 2.897110 3 C s 140 -2.776840 6 C s 93 2.730421 4 C s 43 -2.703964 2 C s Vector 367 Occ=0.000000D+00 E= 8.689232D+00 MO Center= -4.7D-02, 6.9D-01, 3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.139105 9 C s 185 -4.151854 9 C s 132 -3.490686 6 C s 140 -3.460472 6 C s 224 3.475166 11 C s 43 -3.041854 2 C s 72 2.877252 3 C s 220 2.808205 11 C s 68 -2.752414 3 C s 97 -2.719816 4 C s Vector 368 Occ=0.000000D+00 E= 8.889754D+00 MO Center= 1.3D-01, 1.1D-01, 4.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.983237 4 C s 224 -4.971838 11 C s 39 4.917798 2 C s 136 3.089355 6 C s 220 -3.004722 11 C s 68 2.753378 3 C s 35 2.720271 2 C s 93 -2.690107 4 C s 64 2.235957 3 C s 185 -2.188501 9 C s Vector 369 Occ=0.000000D+00 E= 8.942183D+00 MO Center= -5.3D-01, 9.0D-01, 1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 -6.008225 9 C s 136 5.564222 6 C s 97 4.907769 4 C s 68 -4.115669 3 C s 181 -3.590359 9 C s 132 3.265980 6 C s 93 2.452410 4 C s 64 -2.250082 3 C s 193 1.888742 9 C dxx 196 1.879578 9 C dyy Vector 370 Occ=0.000000D+00 E= 9.011899D+00 MO Center= 2.2D-01, 1.7D-01, 5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.390645 2 C s 224 -6.183025 11 C s 68 -5.916568 3 C s 97 4.576808 4 C s 185 4.050642 9 C s 35 2.798283 2 C s 136 -2.652830 6 C s 64 -2.429173 3 C s 220 -2.363453 11 C s 181 2.103340 9 C s Vector 371 Occ=0.000000D+00 E= 1.272152D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.183560 13 N s 278 6.784328 13 N s 293 -3.243907 13 N dyy 290 -3.222353 13 N dxx 295 -3.237358 13 N dzz 296 -2.686330 13 N dxx 299 -2.686151 13 N dyy 301 -2.683083 13 N dzz 274 -1.857114 13 N s 185 -0.698045 9 C s Vector 372 Occ=0.000000D+00 E= 1.775262D+01 MO Center= 2.2D+00, 8.2D-01, 7.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 6.517374 12 O s 253 5.332849 12 O s 6 4.093506 1 O s 10 2.943696 1 O s 261 -2.810701 12 O dxx 266 -2.799583 12 O dzz 264 -2.784414 12 O dyy 257 -2.644447 12 O s 140 -2.338357 6 C s 270 -2.313040 12 O dyy Vector 373 Occ=0.000000D+00 E= 1.780190D+01 MO Center= -9.6D-01, -9.2D-01, -1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.287197 13 N s 336 5.265233 15 O s 340 5.051051 15 O s 344 -4.563034 15 O s 307 4.539992 14 O s 311 4.143497 14 O s 315 -2.966979 14 O s 348 -2.313655 15 O dxx 351 -2.309086 15 O dyy 353 -2.308377 15 O dzz Vector 374 Occ=0.000000D+00 E= 1.781435D+01 MO Center= 1.5D+00, -3.1D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.059962 1 O s 10 5.625259 1 O s 253 -3.626534 12 O s 249 -3.412034 12 O s 18 -2.659570 1 O dxx 23 -2.664845 1 O dzz 21 -2.645447 1 O dyy 14 -2.556248 1 O s 336 -2.381187 15 O s 39 2.295454 2 C s Vector 375 Occ=0.000000D+00 E= 1.800177D+01 MO Center= -1.2D+00, -1.0D+00, -1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.484057 15 O s 315 -6.303883 14 O s 311 6.238456 14 O s 307 5.602525 14 O s 340 -5.435948 15 O s 336 -4.775806 15 O s 287 4.207716 13 N px 319 -2.516753 14 O dxx 322 -2.518041 14 O dyy 324 -2.519674 14 O dzz Vector 376 Occ=0.000000D+00 E= 3.499788D+01 MO Center= -7.3D-01, 1.7D+00, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -6.560126 9 C s 136 6.215730 6 C s 132 5.146729 6 C s 43 4.052378 2 C s 72 -3.967533 3 C s 128 -3.683470 6 C s 228 3.492510 11 C s 185 3.416476 9 C s 97 -2.851400 4 C s 140 2.779146 6 C s Vector 377 Occ=0.000000D+00 E= 3.541551D+01 MO Center= -3.7D-01, -4.6D-01, 5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.039519 9 C s 140 -7.205675 6 C s 72 4.981984 3 C s 97 -4.976900 4 C s 68 -4.896667 3 C s 43 -4.727903 2 C s 185 -4.243243 9 C s 64 -3.704649 3 C s 228 -3.421554 11 C s 93 -3.247348 4 C s Vector 378 Occ=0.000000D+00 E= 3.560170D+01 MO Center= 6.9D-01, 2.3D-01, 5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.937510 11 C s 39 4.072869 2 C s 35 3.837260 2 C s 220 3.842853 11 C s 216 -3.001121 11 C s 185 -2.903099 9 C s 31 -2.803775 2 C s 97 -2.593135 4 C s 243 -2.081971 11 C dzz 241 -2.038049 11 C dyy Vector 379 Occ=0.000000D+00 E= 3.594035D+01 MO Center= -4.3D-01, 8.2D-01, 3.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.912716 9 C s 97 -5.736210 4 C s 136 -5.756667 6 C s 181 3.710523 9 C s 68 3.299998 3 C s 177 -3.035743 9 C s 93 -2.755590 4 C s 224 -2.536087 11 C s 132 -2.372840 6 C s 89 2.317449 4 C s Vector 380 Occ=0.000000D+00 E= 3.630504D+01 MO Center= -4.6D-01, -1.4D-01, 4.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.245861 3 C s 97 -6.661556 4 C s 185 -4.828619 9 C s 64 4.370042 3 C s 136 3.731751 6 C s 181 -3.471351 9 C s 60 -3.100937 3 C s 228 2.874626 11 C s 93 -2.719423 4 C s 43 2.448845 2 C s Vector 381 Occ=0.000000D+00 E= 3.653961D+01 MO Center= 9.3D-01, 3.3D-01, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.336439 2 C s 224 -7.980409 11 C s 220 -4.167599 11 C s 35 4.126851 2 C s 68 -3.249649 3 C s 31 -3.219549 2 C s 216 3.216321 11 C s 238 2.423016 11 C dxx 53 -2.399838 2 C dxx 58 -2.165182 2 C dzz Vector 382 Occ=0.000000D+00 E= 5.103955D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 8.406253 13 N s 278 5.399944 13 N s 274 -4.507835 13 N s 301 -2.871098 13 N dzz 299 -2.823770 13 N dyy 296 -2.724171 13 N dxx 273 2.650479 13 N s 293 -2.661529 13 N dyy 290 -2.629770 13 N dxx 295 -2.641256 13 N dzz Vector 383 Occ=0.000000D+00 E= 6.736093D+01 MO Center= 2.0D+00, 4.8D-01, 7.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.500701 12 O s 249 3.992355 12 O s 10 3.706093 1 O s 6 3.400242 1 O s 245 -3.223653 12 O s 2 -2.723848 1 O s 257 -2.516507 12 O s 140 -2.440596 6 C s 14 -2.006458 1 O s 244 2.008280 12 O s Vector 384 Occ=0.000000D+00 E= 6.755028D+01 MO Center= -1.5D+00, -1.1D+00, -1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 7.295921 13 N s 340 5.841255 15 O s 344 -5.631873 15 O s 336 4.104713 15 O s 311 4.066747 14 O s 332 -3.454901 15 O s 307 3.028730 14 O s 315 -2.926631 14 O s 303 -2.554585 14 O s 331 2.148739 15 O s Vector 385 Occ=0.000000D+00 E= 6.779390D+01 MO Center= 2.1D+00, 1.8D-01, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.639490 1 O s 253 -5.043284 12 O s 6 4.009459 1 O s 2 -3.376811 1 O s 249 -3.267869 12 O s 14 -2.814273 1 O s 245 2.802464 12 O s 39 2.680265 2 C s 257 2.239106 12 O s 1 2.093991 1 O s Vector 386 Occ=0.000000D+00 E= 6.827405D+01 MO Center= -1.0D+00, -9.4D-01, -1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.208608 14 O s 344 7.072648 15 O s 311 6.595494 14 O s 340 -5.396457 15 O s 287 4.759439 13 N px 307 3.974101 14 O s 303 -3.420838 14 O s 336 -3.128704 15 O s 332 2.708315 15 O s 288 2.237980 13 N py center of mass -------------- x = 0.00708715 y = -0.05257129 z = -0.04401859 moments of inertia (a.u.) ------------------ 1733.921934066135 -467.800147491770 -611.365075842175 -467.800147491770 2000.072042631086 -133.500776018558 -611.365075842175 -133.500776018558 2210.500786737234 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -41.000000 -41.000000 82.000000 1 1 0 0 0.220180 0.104268 0.104268 0.011644 1 0 1 0 0.618123 0.307194 0.307194 0.003735 1 0 0 1 1.055295 0.529043 0.529043 -0.002790 2 2 0 0 -51.302931 -352.152258 -352.152258 653.001585 2 1 1 0 -2.154142 -118.500959 -118.500959 234.847776 2 1 0 1 -6.894154 -156.169360 -156.169360 305.444565 2 0 2 0 -39.452858 -289.266941 -289.266941 539.081024 2 0 1 1 -6.739295 -29.615894 -29.615894 52.492494 2 0 0 2 -52.796795 -227.058781 -227.058781 401.320768 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 18 No. of electrons : 82 Alpha electrons : 41 Beta electrons : 41 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 389 number of shells: 163 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 17.0 434 N 0.65 49 16.0 434 Grid pruning is: on Number of quadrature shells: 854 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000031 -0.000114 -0.000137 2 C 1.707071 -0.394780 1.905678 -0.000135 0.000222 0.000282 3 C -0.634356 -1.783429 2.112447 0.000092 -0.000206 -0.000193 4 C -2.462634 -2.513832 0.502237 -0.000094 0.000112 0.000095 5 H -4.079771 -3.570977 1.138667 -0.000008 -0.000017 -0.000021 6 C -1.761879 4.303543 0.289533 0.000068 0.000090 0.000055 7 H -3.052396 5.444111 -0.809133 -0.000018 -0.000009 -0.000022 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000018 -0.000015 9 C 0.268002 3.264941 -0.767045 0.000043 -0.000119 -0.000053 10 H 0.681545 3.592847 -2.748771 0.000003 0.000045 0.000011 11 C 2.150422 1.766343 0.608972 -0.000038 -0.000022 0.000008 12 O 4.545373 2.697708 0.618182 0.000038 0.000010 -0.000001 13 N -2.553335 -2.143440 -2.186055 0.000084 -0.000166 -0.000032 14 O -0.740527 -1.202966 -3.297358 0.000009 0.000060 0.000003 15 O -4.498243 -2.878850 -3.243095 -0.000066 0.000030 0.000009 16 H 3.911265 -3.030549 3.165138 0.000080 0.000041 0.000040 17 H -0.915183 -2.516999 4.010679 0.000014 0.000060 0.000020 18 H 4.532684 4.387542 -0.056071 0.000007 0.000001 -0.000048 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.04 | 66.89 | ---------------------------------------- | WALL | 0.04 | 67.01 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -588.52728457 3.0D-07 0.00028 0.00009 0.00052 0.00157 1346.0 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -588.52728457 3.0D-07 0.00028 0.00009 0.00052 0.00157 1346.0 ok ok ok ok Geometry "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 1.91519584 -0.66883343 1.83886249 2 C 6.0000 0.90334318 -0.20890874 1.00844149 3 C 6.0000 -0.33568653 -0.94375005 1.11785875 4 C 6.0000 -1.30317014 -1.33026296 0.26577247 5 H 1.0000 -2.15892178 -1.88967952 0.60255645 6 C 6.0000 -0.93234648 2.27733726 0.15321454 7 H 1.0000 -1.61525836 2.88089973 -0.42817503 8 H 1.0000 -1.16382419 2.13220345 1.19951016 9 C 6.0000 0.14182075 1.72773273 -0.40590260 10 H 1.0000 0.36065807 1.90125298 -1.45458711 11 C 6.0000 1.13795448 0.93470831 0.32225418 12 O 8.0000 2.40530823 1.42756590 0.32712804 13 N 7.0000 -1.35116663 -1.13425951 -1.15681079 14 O 8.0000 -0.39186998 -0.63658220 -1.74488665 15 O 8.0000 -2.38036772 -1.52342199 -1.71617213 16 H 1.0000 2.06975269 -1.60369758 1.67491907 17 H 1.0000 -0.48429412 -1.33193877 2.12236032 18 H 1.0000 2.39859339 2.32178741 -0.02967162 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 614.0594079933 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0116441132 0.0037354138 -0.0027899240 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.62187 | 1.38743 3 C | 2 C | 2.73009 | 1.44470 4 C | 3 C | 2.54340 | 1.34591 5 H | 4 C | 2.03414 | 1.07642 7 H | 6 C | 2.04289 | 1.08105 8 H | 6 C | 2.04351 | 1.08138 9 C | 6 C | 2.51306 | 1.32985 10 H | 9 C | 2.05080 | 1.08524 11 C | 2 C | 2.55900 | 1.35416 11 C | 9 C | 2.77177 | 1.46676 12 O | 11 C | 2.56969 | 1.35982 13 N | 4 C | 2.71520 | 1.43682 14 O | 13 N | 2.32503 | 1.23035 15 O | 13 N | 2.33256 | 1.23434 16 H | 1 O | 1.81722 | 0.96163 17 H | 3 C | 2.05433 | 1.08711 18 H | 12 O | 1.81943 | 0.96280 ------------------------------------------------------------------------------ number of included internuclear distances: 17 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 O | 16 H | 109.72 1 O | 2 C | 3 C | 114.30 1 O | 2 C | 11 C | 117.19 3 C | 2 C | 11 C | 128.06 2 C | 3 C | 4 C | 135.61 2 C | 3 C | 17 H | 111.64 4 C | 3 C | 17 H | 112.59 3 C | 4 C | 5 H | 121.51 3 C | 4 C | 13 N | 127.71 5 H | 4 C | 13 N | 110.74 7 H | 6 C | 8 H | 117.39 7 H | 6 C | 9 C | 120.99 8 H | 6 C | 9 C | 121.62 6 C | 9 C | 10 H | 120.20 6 C | 9 C | 11 C | 124.28 10 H | 9 C | 11 C | 115.42 2 C | 11 C | 9 C | 126.19 2 C | 11 C | 12 O | 117.76 9 C | 11 C | 12 O | 116.03 11 C | 12 O | 18 H | 109.20 4 C | 13 N | 14 O | 120.16 4 C | 13 N | 15 O | 115.69 14 O | 13 N | 15 O | 124.13 ------------------------------------------------------------------------------ number of included internuclear angles: 23 ============================================================================== Task times cpu: 1338.9s wall: 1345.5s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 18 No. of electrons : 82 Alpha electrons : 41 Beta electrons : 41 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 389 number of shells: 163 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 17.0 434 N 0.65 49 16.0 434 Grid pruning is: on Number of quadrature shells: 854 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 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34675E-06 Largest S eigenvalue : 8.03808E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: 4.35D-06 5.78D-06 8.04D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Time after variat. SCF: 1350.5 Time prior to 1st pass: 1350.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250006 Stack Space remaining (MW): 62.26 62256660 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -588.5272846623 -1.20D+03 6.25D-07 1.88D-08 1384.4 d= 0,ls=0.0,diis 2 -588.5272846561 6.19D-09 4.68D-07 8.38D-08 1418.5 Total DFT energy = -588.527284656144 One electron energy = -2020.838892432572 Coulomb energy = 894.624154437060 Exchange-Corr. energy = -76.371954653909 Nuclear repulsion energy = 614.059407993276 Numeric. integr. density = 81.999990464389 Total iterative time = 67.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.918724D+01 MO Center= 2.4D+00, 1.4D+00, 3.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.552705 12 O s 245 0.463269 12 O s 253 0.038541 12 O s Vector 2 Occ=2.000000D+00 E=-1.916636D+01 MO Center= 1.9D+00, -6.7D-01, 1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552714 1 O s 2 0.463252 1 O s 10 0.037672 1 O s Vector 3 Occ=2.000000D+00 E=-1.915869D+01 MO Center= -3.9D-01, -6.4D-01, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 0.552680 14 O s 303 0.463245 14 O s 315 -0.044779 14 O s 311 0.043260 14 O s Vector 4 Occ=2.000000D+00 E=-1.915759D+01 MO Center= -2.4D+00, -1.5D+00, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.552676 15 O s 332 0.463288 15 O s 344 -0.051430 15 O s 340 0.043544 15 O s 286 0.038956 13 N s Vector 5 Occ=2.000000D+00 E=-1.455236D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 0.559272 13 N s 274 0.457654 13 N s 282 0.051510 13 N s Vector 6 Occ=2.000000D+00 E=-1.026862D+01 MO Center= 1.1D+00, 9.3D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 0.565139 11 C s 216 0.452601 11 C s 224 0.065481 11 C s 220 0.034572 11 C s Vector 7 Occ=2.000000D+00 E=-1.025196D+01 MO Center= 9.0D-01, -2.1D-01, 1.0D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565127 2 C s 31 0.452528 2 C s 39 0.056434 2 C s 35 0.036283 2 C s Vector 8 Occ=2.000000D+00 E=-1.024020D+01 MO Center= -1.3D+00, -1.3D+00, 2.7D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564510 4 C s 89 0.452254 4 C s 97 0.070669 4 C s 93 0.032950 4 C s 140 0.028680 6 C s 59 0.027427 3 C s Vector 9 Occ=2.000000D+00 E=-1.023188D+01 MO Center= -3.4D-01, -9.4D-01, 1.1D+00, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.564497 3 C s 60 0.452156 3 C s 68 0.062264 3 C s 189 -0.041861 9 C s 64 0.037572 3 C s 43 0.029969 2 C s 88 -0.027602 4 C s 228 0.026487 11 C s 72 -0.025945 3 C s Vector 10 Occ=2.000000D+00 E=-1.020941D+01 MO Center= 1.4D-01, 1.7D+00, -4.0D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.564456 9 C s 177 0.452163 9 C s 185 0.074035 9 C s 189 -0.044680 9 C s 140 0.040607 6 C s 181 0.031781 9 C s 127 0.028162 6 C s Vector 11 Occ=2.000000D+00 E=-1.020025D+01 MO Center= -9.3D-01, 2.3D+00, 1.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 0.564410 6 C s 128 0.452461 6 C s 136 0.063177 6 C s 189 -0.046885 9 C s 132 0.035765 6 C s 43 0.029490 2 C s 176 -0.028361 9 C s 72 -0.028009 3 C s 228 0.026867 11 C s Vector 12 Occ=2.000000D+00 E=-1.226479D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.398016 13 N s 307 0.267221 14 O s 336 0.261102 15 O s 311 0.160178 14 O s 340 0.152823 15 O s 282 0.141975 13 N s 274 -0.140477 13 N s 286 0.111934 13 N s 273 -0.093094 13 N s 303 -0.091977 14 O s Vector 13 Occ=2.000000D+00 E=-1.097356D+00 MO Center= 2.1D+00, 1.2D+00, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.471037 12 O s 253 0.306845 12 O s 6 0.174513 1 O s 245 -0.158861 12 O s 220 0.153088 11 C s 10 0.105188 1 O s 244 -0.103003 12 O s 35 0.091504 2 C s 380 0.079943 18 H s 224 0.077573 11 C s Vector 14 Occ=2.000000D+00 E=-1.064478D+00 MO Center= 1.8D+00, -4.3D-01, 1.5D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.475051 1 O s 10 0.333750 1 O s 249 -0.195104 12 O s 2 -0.161425 1 O s 253 -0.150364 12 O s 39 0.118930 2 C s 35 0.117986 2 C s 1 -0.104607 1 O s 360 0.084784 16 H s 224 -0.073718 11 C s Vector 15 Occ=2.000000D+00 E=-1.052275D+00 MO Center= -1.4D+00, -1.1D+00, -1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -0.357893 15 O s 307 0.355620 14 O s 311 0.259976 14 O s 340 -0.254872 15 O s 279 0.191654 13 N px 275 0.134572 13 N px 303 -0.121568 14 O s 332 0.121889 15 O s 280 0.085828 13 N py 302 -0.078741 14 O s Vector 16 Occ=2.000000D+00 E=-8.574311D-01 MO Center= -5.8D-01, -7.8D-01, 3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.312133 4 C s 64 0.268700 3 C s 35 0.159050 2 C s 281 0.130721 13 N pz 68 0.123440 3 C s 89 -0.113558 4 C s 307 -0.111475 14 O s 220 0.105851 11 C s 60 -0.102365 3 C s 97 0.099568 4 C s Vector 17 Occ=2.000000D+00 E=-8.241606D-01 MO Center= -5.8D-02, 1.0D+00, -3.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.285742 9 C s 132 0.233094 6 C s 220 0.224297 11 C s 93 -0.171340 4 C s 185 0.146142 9 C s 249 -0.118692 12 O s 177 -0.112051 9 C s 35 0.100792 2 C s 278 -0.086572 13 N s 128 -0.084895 6 C s Vector 18 Occ=2.000000D+00 E=-7.722988D-01 MO Center= 5.2D-03, 3.2D-01, 2.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.257719 2 C s 132 -0.222871 6 C s 181 -0.171896 9 C s 64 0.159232 3 C s 278 -0.128404 13 N s 220 0.127122 11 C s 6 -0.122748 1 O s 93 -0.111404 4 C s 281 -0.108237 13 N pz 336 0.103221 15 O s Vector 19 Occ=2.000000D+00 E=-7.255157D-01 MO Center= -9.4D-02, -2.5D-01, 3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.269098 3 C s 220 -0.223625 11 C s 278 -0.183893 13 N s 336 0.131643 15 O s 68 0.128575 3 C s 96 0.124748 4 C pz 132 0.124995 6 C s 281 -0.124370 13 N pz 340 0.115770 15 O s 307 0.104806 14 O s Vector 20 Occ=2.000000D+00 E=-6.499782D-01 MO Center= 2.1D-01, 7.5D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.242475 6 C s 35 0.197294 2 C s 220 -0.157421 11 C s 181 -0.156003 9 C s 136 0.116046 6 C s 278 0.114745 13 N s 182 -0.104597 9 C px 93 -0.100065 4 C s 8 0.095724 1 O py 128 -0.085769 6 C s Vector 21 Occ=2.000000D+00 E=-6.218599D-01 MO Center= 3.8D-01, 5.2D-01, 2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.165005 6 C s 251 -0.161801 12 O py 228 -0.148475 11 C s 189 0.147135 9 C s 93 0.142216 4 C s 278 -0.137085 13 N s 43 -0.134660 2 C s 181 -0.131203 9 C s 185 -0.122186 9 C s 221 0.117614 11 C px Vector 22 Occ=2.000000D+00 E=-5.785684D-01 MO Center= -7.3D-02, -4.7D-01, -4.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 0.232581 14 O s 307 0.213949 14 O s 278 -0.204642 13 N s 340 0.156814 15 O s 336 0.149847 15 O s 93 0.131943 4 C s 308 0.131752 14 O px 64 -0.128395 3 C s 8 0.119022 1 O py 281 0.119599 13 N pz Vector 23 Occ=2.000000D+00 E=-5.643159D-01 MO Center= 5.3D-01, -6.4D-02, 6.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.180452 1 O py 181 0.126465 9 C s 4 0.124349 1 O py 7 -0.124173 1 O px 361 -0.124185 16 H s 38 0.121306 2 C pz 12 0.115391 1 O py 340 -0.110884 15 O s 336 -0.105434 15 O s 360 -0.097765 16 H s Vector 24 Occ=2.000000D+00 E=-5.433606D-01 MO Center= 2.1D-01, 2.9D-02, 6.9D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.154456 12 O py 281 -0.150728 13 N pz 221 -0.127361 11 C px 37 0.118634 2 C py 65 -0.118148 3 C px 96 0.111472 4 C pz 340 -0.110589 15 O s 255 0.107244 12 O py 247 0.106221 12 O py 308 -0.101342 14 O px Vector 25 Occ=2.000000D+00 E=-5.360331D-01 MO Center= -1.2D+00, -9.7D-01, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.301912 13 N py 276 0.197947 13 N py 284 0.186946 13 N py 309 0.144490 14 O py 338 0.143433 15 O py 313 0.114038 14 O py 342 0.105152 15 O py 305 0.097608 14 O py 95 0.096663 4 C py 334 0.095999 15 O py Vector 26 Occ=2.000000D+00 E=-5.268861D-01 MO Center= -1.1D+00, -8.9D-01, -8.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.212454 13 N px 340 0.202348 15 O s 311 -0.184431 14 O s 336 0.175148 15 O s 307 -0.163536 14 O s 94 0.140488 4 C px 275 0.138759 13 N px 339 -0.119909 15 O pz 67 -0.107379 3 C pz 310 0.107560 14 O pz Vector 27 Occ=2.000000D+00 E=-5.159505D-01 MO Center= 1.1D-01, 6.7D-01, -4.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.156081 11 C py 340 0.132544 15 O s 184 0.125655 9 C pz 135 0.122401 6 C pz 189 -0.117713 9 C s 336 0.114211 15 O s 250 -0.113313 12 O px 228 0.112690 11 C s 337 -0.113135 15 O px 38 0.109388 2 C pz Vector 28 Occ=2.000000D+00 E=-4.821307D-01 MO Center= -5.0D-02, 1.6D+00, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.189936 6 C px 182 -0.146527 9 C px 129 0.138706 6 C px 157 -0.134726 7 H s 253 0.123600 12 O s 134 -0.119587 6 C py 252 0.116446 12 O pz 156 -0.105778 7 H s 178 -0.105090 9 C px 184 0.099949 9 C pz Vector 29 Occ=2.000000D+00 E=-4.754675D-01 MO Center= -9.4D-01, -8.5D-01, -6.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.177171 4 C px 118 -0.153479 5 H s 67 -0.132948 3 C pz 90 0.128624 4 C px 279 -0.126777 13 N px 311 0.126648 14 O s 308 0.121590 14 O px 117 -0.117008 5 H s 337 0.110395 15 O px 340 -0.110323 15 O s Vector 30 Occ=2.000000D+00 E=-4.551568D-01 MO Center= 3.9D-01, -2.6D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.166733 1 O pz 10 0.161101 1 O s 37 0.155025 2 C py 13 0.131706 1 O pz 67 0.131052 3 C pz 371 0.126265 17 H s 5 0.115098 1 O pz 6 0.107678 1 O s 7 0.107591 1 O px 33 0.106165 2 C py Vector 31 Occ=2.000000D+00 E=-4.367598D-01 MO Center= 9.0D-01, 1.2D+00, 3.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.200796 12 O px 254 0.161906 12 O px 135 0.145964 6 C pz 251 -0.144904 12 O py 140 0.140270 6 C s 253 0.139511 12 O s 246 0.138408 12 O px 167 0.132381 8 H s 223 -0.110556 11 C pz 255 -0.110197 12 O py Vector 32 Occ=2.000000D+00 E=-4.212800D-01 MO Center= 6.5D-01, -3.9D-01, 1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.206844 1 O pz 13 0.175300 1 O pz 36 -0.168865 2 C px 189 -0.147416 9 C s 5 0.142494 1 O pz 66 0.135943 3 C py 10 0.130164 1 O s 32 -0.114891 2 C px 371 -0.114103 17 H s 70 0.111085 3 C py Vector 33 Occ=2.000000D+00 E=-3.957242D-01 MO Center= 1.2D+00, 1.5D+00, 2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.285302 12 O pz 189 0.263474 9 C s 256 0.250215 12 O pz 248 0.195001 12 O pz 72 0.172206 3 C s 43 -0.160244 2 C s 140 -0.150616 6 C s 228 -0.138317 11 C s 206 0.131445 10 H s 135 0.129960 6 C pz Vector 34 Occ=2.000000D+00 E=-3.780612D-01 MO Center= 8.4D-01, 1.5D+00, 2.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.169342 12 O pz 250 0.166200 12 O px 221 -0.144795 11 C px 254 0.141241 12 O px 256 0.141228 12 O pz 253 0.137366 12 O s 157 0.122994 7 H s 248 0.117236 12 O pz 246 0.116030 12 O px 183 -0.108980 9 C py Vector 35 Occ=2.000000D+00 E=-3.459874D-01 MO Center= 1.5D+00, -5.2D-01, 1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.302688 1 O px 11 0.282034 1 O px 189 0.262513 9 C s 3 0.209420 1 O px 41 -0.170793 2 C py 8 0.167250 1 O py 72 0.167090 3 C s 140 -0.148435 6 C s 12 0.145736 1 O py 43 -0.145664 2 C s Vector 36 Occ=2.000000D+00 E=-3.288446D-01 MO Center= -3.0D-01, -9.2D-01, 6.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.205011 3 C py 95 0.201579 4 C py 9 -0.174061 1 O pz 140 0.163291 6 C s 99 0.158774 4 C py 13 -0.154955 1 O pz 62 0.136278 3 C py 69 -0.136288 3 C px 70 0.135664 3 C py 91 0.134778 4 C py Vector 37 Occ=2.000000D+00 E=-3.239271D-01 MO Center= -7.6D-01, 3.1D-02, -1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 -0.200644 15 O py 309 0.189377 14 O py 342 -0.186406 15 O py 313 0.176631 14 O py 310 0.157475 14 O pz 314 0.152195 14 O pz 334 -0.137666 15 O py 305 0.130549 14 O py 183 -0.128909 9 C py 134 -0.117250 6 C py Vector 38 Occ=2.000000D+00 E=-3.151009D-01 MO Center= -1.3D+00, -1.1D+00, -1.5D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 0.305981 9 C s 339 -0.260378 15 O pz 310 -0.233720 14 O pz 343 -0.233959 15 O pz 314 -0.210296 14 O pz 43 -0.203940 2 C s 72 0.192155 3 C s 228 -0.185905 11 C s 335 -0.183688 15 O pz 306 -0.165452 14 O pz Vector 39 Occ=2.000000D+00 E=-3.038600D-01 MO Center= -1.1D+00, -6.2D-02, -1.0D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 0.331483 9 C s 72 0.230815 3 C s 43 -0.227277 2 C s 338 -0.215880 15 O py 228 -0.209689 11 C s 342 -0.196476 15 O py 339 0.185462 15 O pz 343 0.172412 15 O pz 308 -0.149280 14 O px 334 -0.149107 15 O py Vector 40 Occ=2.000000D+00 E=-2.904262D-01 MO Center= -1.1D+00, -2.9D-01, -1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 0.223745 14 O pz 314 0.221879 14 O pz 339 -0.202726 15 O pz 343 -0.196285 15 O pz 189 -0.190939 9 C s 337 0.175943 15 O px 306 0.153634 14 O pz 308 0.152753 14 O px 72 -0.149159 3 C s 341 0.147409 15 O px Vector 41 Occ=2.000000D+00 E=-2.334752D-01 MO Center= 6.3D-01, 6.7D-02, 5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.189246 2 C pz 42 0.173784 2 C pz 223 0.160184 11 C pz 227 0.155827 11 C pz 252 -0.155159 12 O pz 256 -0.151892 12 O pz 99 -0.140448 4 C py 95 -0.137999 4 C py 9 -0.133627 1 O pz 13 -0.130138 1 O pz Vector 42 Occ=0.000000D+00 E=-1.091777D-01 MO Center= -6.9D-01, -6.0D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 0.228657 13 N py 280 0.205671 13 N py 70 -0.202501 3 C py 342 -0.193560 15 O py 74 -0.185371 3 C py 313 -0.178624 14 O py 338 -0.178457 15 O py 66 -0.166780 3 C py 69 0.166238 3 C px 309 -0.159310 14 O py Vector 43 Occ=0.000000D+00 E=-4.341442D-02 MO Center= -1.7D-01, 1.1D+00, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -0.589304 9 C s 140 0.571153 6 C s 43 0.516177 2 C s 228 0.512653 11 C s 192 -0.360037 9 C pz 72 -0.345646 3 C s 373 -0.321781 17 H s 142 0.291094 6 C py 208 -0.292412 10 H s 75 0.247257 3 C pz Vector 44 Occ=0.000000D+00 E=-1.716310D-02 MO Center= 4.4D-01, -8.0D-01, 1.6D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.231171 6 C s 43 2.057131 2 C s 228 1.658706 11 C s 373 -1.561579 17 H s 189 -1.525821 9 C s 75 1.056568 3 C pz 120 -0.980301 5 H s 363 -0.920799 16 H s 45 -0.897586 2 C py 169 -0.862921 8 H s Vector 45 Occ=0.000000D+00 E=-1.552413D-02 MO Center= 3.8D-01, 5.2D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 1.404507 11 C s 140 -1.211033 6 C s 230 1.022874 11 C py 43 0.999686 2 C s 383 -0.861245 18 H s 190 -0.844853 9 C px 72 -0.577173 3 C s 103 0.433167 4 C py 192 -0.428947 9 C pz 143 0.387776 6 C pz Vector 46 Occ=0.000000D+00 E=-8.662015D-03 MO Center= 6.1D-01, 1.7D+00, 9.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 1.402555 11 C s 373 1.262084 17 H s 230 1.254113 11 C py 383 -1.259115 18 H s 140 1.224390 6 C s 72 -1.208809 3 C s 208 -1.199233 10 H s 192 -1.001484 9 C pz 43 0.989679 2 C s 189 -0.923513 9 C s Vector 47 Occ=0.000000D+00 E=-2.885226D-03 MO Center= -3.7D-01, -5.5D-01, 1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.525064 6 C s 120 -1.842626 5 H s 189 -1.589909 9 C s 44 -1.481846 2 C px 102 -1.274240 4 C px 363 1.181694 16 H s 169 -1.047755 8 H s 192 -0.854641 9 C pz 159 -0.835032 7 H s 373 -0.827630 17 H s Vector 48 Occ=0.000000D+00 E= 1.553980D-02 MO Center= -1.2D+00, 9.9D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -4.371542 9 C s 140 4.305928 6 C s 72 -2.985251 3 C s 169 -2.710280 8 H s 120 2.416052 5 H s 208 1.555711 10 H s 43 1.536246 2 C s 102 1.425878 4 C px 101 -1.418530 4 C s 228 1.054753 11 C s Vector 49 Occ=0.000000D+00 E= 1.736644D-02 MO Center= -2.8D-01, 1.7D+00, -2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.860716 7 H s 140 -2.221966 6 C s 169 -1.975812 8 H s 228 1.850350 11 C s 373 -1.664307 17 H s 143 1.653806 6 C pz 189 -1.559719 9 C s 191 1.462630 9 C py 43 1.396592 2 C s 208 1.258315 10 H s Vector 50 Occ=0.000000D+00 E= 2.982745D-02 MO Center= -1.7D+00, -9.3D-01, 8.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 5.455985 5 H s 373 -4.986321 17 H s 75 3.594547 3 C pz 102 3.104979 4 C px 228 2.747775 11 C s 140 -2.646317 6 C s 103 2.607817 4 C py 286 -2.202488 13 N s 208 -2.119066 10 H s 74 -2.046652 3 C py Vector 51 Occ=0.000000D+00 E= 3.934835D-02 MO Center= -3.5D-01, 7.3D-01, -5.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.904412 9 C s 159 4.335289 7 H s 208 -3.894905 10 H s 169 -3.737363 8 H s 43 -3.265493 2 C s 373 3.068499 17 H s 143 3.031021 6 C pz 228 -3.019277 11 C s 192 -2.548534 9 C pz 73 2.306564 3 C px Vector 52 Occ=0.000000D+00 E= 5.078910D-02 MO Center= -6.4D-02, 2.7D-01, -2.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.346052 6 C s 208 -4.455550 10 H s 192 -4.239364 9 C pz 189 -4.113259 9 C s 43 3.498048 2 C s 228 2.643241 11 C s 169 -2.547633 8 H s 73 -2.185474 3 C px 159 2.189363 7 H s 141 1.936606 6 C px Vector 53 Occ=0.000000D+00 E= 6.424391D-02 MO Center= 5.3D-01, 1.2D+00, 8.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 5.215988 6 C s 159 4.342857 7 H s 169 -3.479080 8 H s 141 2.727920 6 C px 192 -2.636783 9 C pz 208 -2.510230 10 H s 189 -2.266309 9 C s 229 2.159292 11 C px 142 -2.107633 6 C py 143 2.070034 6 C pz Vector 54 Occ=0.000000D+00 E= 6.632558D-02 MO Center= 2.5D-01, -4.1D-01, 7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.835807 9 C s 140 -10.535087 6 C s 43 -8.808671 2 C s 228 -6.922245 11 C s 72 6.526664 3 C s 45 3.881325 2 C py 192 3.128079 9 C pz 73 2.887629 3 C px 286 2.607439 13 N s 141 -2.580841 6 C px Vector 55 Occ=0.000000D+00 E= 7.430887D-02 MO Center= -5.2D-02, 1.1D+00, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.133767 9 C s 140 -9.698586 6 C s 72 7.921758 3 C s 43 -7.303598 2 C s 228 -5.499957 11 C s 120 -3.137612 5 H s 192 3.141466 9 C pz 141 -2.470887 6 C px 373 2.446920 17 H s 73 2.267104 3 C px Vector 56 Occ=0.000000D+00 E= 8.158631D-02 MO Center= -1.0D-01, -1.2D+00, 8.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -12.056553 9 C s 140 11.463719 6 C s 43 9.539133 2 C s 228 7.393564 11 C s 72 -6.512604 3 C s 75 4.330611 3 C pz 373 -4.339432 17 H s 45 -4.296295 2 C py 192 -3.987775 9 C pz 286 3.313278 13 N s Vector 57 Occ=0.000000D+00 E= 8.475645D-02 MO Center= -2.2D-01, 7.1D-01, 4.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.361020 6 C s 189 -3.337168 9 C s 75 2.539813 3 C pz 102 -2.550279 4 C px 120 -2.419500 5 H s 373 -2.374779 17 H s 383 2.106667 18 H s 230 -1.989274 11 C py 43 1.974976 2 C s 74 -1.943007 3 C py Vector 58 Occ=0.000000D+00 E= 8.980010D-02 MO Center= 9.6D-02, 3.1D-01, 6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.883532 6 C s 228 -4.632849 11 C s 231 3.306909 11 C pz 43 -3.037229 2 C s 141 3.041108 6 C px 101 -3.009453 4 C s 230 -2.803185 11 C py 104 2.744808 4 C pz 189 -2.708231 9 C s 142 -2.273141 6 C py Vector 59 Occ=0.000000D+00 E= 9.815512D-02 MO Center= -3.0D-01, -6.1D-01, 1.1D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.234777 9 C s 72 8.826777 3 C s 228 -6.653016 11 C s 43 -6.316863 2 C s 140 -4.871867 6 C s 373 -4.551302 17 H s 230 -4.194674 11 C py 286 -3.510454 13 N s 192 3.141403 9 C pz 75 2.998347 3 C pz Vector 60 Occ=0.000000D+00 E= 9.933709D-02 MO Center= 2.4D-01, 6.1D-01, 4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.492129 6 C s 44 -4.698939 2 C px 102 -4.386160 4 C px 120 -4.334788 5 H s 286 3.837536 13 N s 229 3.573419 11 C px 230 3.162956 11 C py 228 2.865849 11 C s 257 -2.808929 12 O s 189 -2.693388 9 C s Vector 61 Occ=0.000000D+00 E= 1.035877D-01 MO Center= -2.8D-01, 1.1D+00, -7.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.464331 11 C s 189 -8.196617 9 C s 43 7.769528 2 C s 72 -6.743099 3 C s 192 -5.373182 9 C pz 208 -4.024649 10 H s 315 3.845247 14 O s 230 3.710522 11 C py 286 -3.405732 13 N s 102 3.105782 4 C px Vector 62 Occ=0.000000D+00 E= 1.091507D-01 MO Center= 9.3D-01, -6.1D-02, 2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.635236 6 C s 228 -10.125574 11 C s 43 -9.040018 2 C s 72 7.271507 3 C s 229 7.088439 11 C px 230 -6.636676 11 C py 190 5.357939 9 C px 189 4.964936 9 C s 286 -3.856633 13 N s 231 3.546855 11 C pz Vector 63 Occ=0.000000D+00 E= 1.161195D-01 MO Center= -6.2D-04, -1.1D-01, 9.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.658316 9 C s 72 10.051253 3 C s 228 -9.183719 11 C s 43 -8.569986 2 C s 44 5.985345 2 C px 75 -4.520360 3 C pz 159 -3.595989 7 H s 141 -3.441404 6 C px 120 -3.422355 5 H s 74 2.802359 3 C py Vector 64 Occ=0.000000D+00 E= 1.240002D-01 MO Center= -6.7D-01, -5.0D-02, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 14.659449 6 C s 228 -8.700305 11 C s 43 -6.600892 2 C s 190 6.542281 9 C px 230 -4.875594 11 C py 101 -3.956694 4 C s 120 3.778921 5 H s 191 -3.775620 9 C py 286 -3.737957 13 N s 103 3.537951 4 C py Vector 65 Occ=0.000000D+00 E= 1.273005D-01 MO Center= 1.5D-02, 1.4D+00, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.540349 6 C s 190 10.111329 9 C px 208 -7.888803 10 H s 192 -7.272953 9 C pz 231 6.274015 11 C pz 191 -5.569643 9 C py 189 -5.024723 9 C s 169 4.289213 8 H s 228 -4.057382 11 C s 141 4.032437 6 C px Vector 66 Occ=0.000000D+00 E= 1.290890D-01 MO Center= 4.9D-01, 3.8D-01, 4.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 28.053076 9 C s 140 -22.361873 6 C s 72 15.927003 3 C s 43 -11.854764 2 C s 44 7.710498 2 C px 228 -7.324860 11 C s 190 -5.431650 9 C px 141 -5.335514 6 C px 73 4.618010 3 C px 45 4.011058 2 C py Vector 67 Occ=0.000000D+00 E= 1.304787D-01 MO Center= -1.2D+00, -2.1D-01, 6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.480485 9 C s 140 -10.361164 6 C s 43 -8.970400 2 C s 228 -7.124191 11 C s 72 6.464655 3 C s 373 6.421912 17 H s 169 5.940859 8 H s 75 -5.863104 3 C pz 192 5.878031 9 C pz 73 5.094426 3 C px Vector 68 Occ=0.000000D+00 E= 1.331222D-01 MO Center= -1.2D+00, 2.6D+00, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -9.716333 9 C s 43 9.465476 2 C s 228 9.347780 11 C s 72 -7.724657 3 C s 140 7.219690 6 C s 159 -5.281786 7 H s 190 -3.712154 9 C px 169 -3.564967 8 H s 192 -3.579500 9 C pz 44 -3.525371 2 C px Vector 69 Occ=0.000000D+00 E= 1.391890D-01 MO Center= -5.0D-01, -7.3D-01, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 10.717320 11 C s 286 -9.259539 13 N s 43 7.998506 2 C s 140 -7.855987 6 C s 120 7.622657 5 H s 75 6.767126 3 C pz 102 6.074827 4 C px 104 -6.035221 4 C pz 189 -6.036447 9 C s 229 -5.545945 11 C px Vector 70 Occ=0.000000D+00 E= 1.466182D-01 MO Center= -3.0D-01, 9.5D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.102760 9 C s 72 10.679301 3 C s 43 -9.048334 2 C s 140 -8.681656 6 C s 228 -6.564537 11 C s 143 6.281892 6 C pz 229 6.119454 11 C px 169 -5.884684 8 H s 73 5.119711 3 C px 75 -4.221800 3 C pz Vector 71 Occ=0.000000D+00 E= 1.504698D-01 MO Center= -4.2D-01, 1.2D+00, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 19.317709 6 C s 228 -17.216714 11 C s 43 -13.429221 2 C s 190 12.407446 9 C px 143 -10.587562 6 C pz 191 -10.137890 9 C py 192 8.427683 9 C pz 231 8.292963 11 C pz 208 8.151370 10 H s 72 7.651891 3 C s Vector 72 Occ=0.000000D+00 E= 1.543304D-01 MO Center= -2.8D-01, -1.6D-01, 8.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 12.035289 11 C s 43 10.087302 2 C s 189 -10.082995 9 C s 231 -7.701437 11 C pz 120 7.062001 5 H s 373 -6.902203 17 H s 72 -6.765759 3 C s 102 6.290271 4 C px 190 -6.309780 9 C px 140 -6.253431 6 C s Vector 73 Occ=0.000000D+00 E= 1.597878D-01 MO Center= -5.4D-01, 7.6D-02, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.904532 9 C s 140 -15.252549 6 C s 43 -11.247331 2 C s 72 10.328047 3 C s 228 -9.065939 11 C s 192 7.613171 9 C pz 73 6.938946 3 C px 45 6.264674 2 C py 286 5.981841 13 N s 315 -4.570241 14 O s Vector 74 Occ=0.000000D+00 E= 1.723205D-01 MO Center= -6.9D-01, -2.8D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 22.503227 6 C s 228 -11.382605 11 C s 286 10.783652 13 N s 75 -7.913338 3 C pz 190 7.786511 9 C px 101 -7.330670 4 C s 104 6.728139 4 C pz 344 -6.501661 15 O s 43 -5.924324 2 C s 74 5.826298 3 C py Vector 75 Occ=0.000000D+00 E= 1.821971D-01 MO Center= 5.4D-01, 8.7D-02, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 25.644187 11 C s 189 -24.705523 9 C s 43 23.316967 2 C s 72 -16.943993 3 C s 230 12.569355 11 C py 190 -10.424833 9 C px 286 -9.873471 13 N s 231 -9.217383 11 C pz 45 -7.183520 2 C py 73 -5.952940 3 C px Vector 76 Occ=0.000000D+00 E= 1.843360D-01 MO Center= 1.1D-01, 1.5D-01, 8.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 45.981509 9 C s 228 -41.565096 11 C s 43 -40.579749 2 C s 72 34.990063 3 C s 230 -11.722940 11 C py 190 11.222871 9 C px 231 10.647699 11 C pz 191 -10.280561 9 C py 73 10.164986 3 C px 229 8.743291 11 C px Vector 77 Occ=0.000000D+00 E= 1.872504D-01 MO Center= -5.8D-02, -6.7D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 35.072425 6 C s 189 -25.284980 9 C s 72 -11.865095 3 C s 190 11.619218 9 C px 141 7.279495 6 C px 142 -6.540815 6 C py 192 -6.371635 9 C pz 44 -6.155429 2 C px 43 5.885549 2 C s 73 -5.266875 3 C px Vector 78 Occ=0.000000D+00 E= 1.987173D-01 MO Center= 1.5D-01, 9.1D-01, 4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 41.129441 6 C s 189 -25.796449 9 C s 190 14.642030 9 C px 72 -10.548813 3 C s 141 9.325528 6 C px 192 -8.696153 9 C pz 73 -8.522546 3 C px 231 8.441870 11 C pz 286 -8.435320 13 N s 191 -7.832811 9 C py Vector 79 Occ=0.000000D+00 E= 1.998007D-01 MO Center= 4.3D-03, 4.8D-01, 4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 38.290275 6 C s 190 16.067875 9 C px 189 -12.471850 9 C s 228 -11.254415 11 C s 231 10.662297 11 C pz 44 -8.057299 2 C px 230 -7.529789 11 C py 229 6.626746 11 C px 192 -5.612694 9 C pz 191 -4.953308 9 C py Vector 80 Occ=0.000000D+00 E= 2.155960D-01 MO Center= -4.0D-01, 2.1D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 15.289593 6 C s 189 -11.344435 9 C s 43 4.913796 2 C s 142 -4.737006 6 C py 192 -4.683189 9 C pz 141 4.595282 6 C px 169 -4.565280 8 H s 143 4.476612 6 C pz 286 -4.482681 13 N s 44 -4.298023 2 C px Vector 81 Occ=0.000000D+00 E= 2.232698D-01 MO Center= -3.2D-01, -6.1D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 14.742950 13 N s 72 -5.306295 3 C s 104 3.821272 4 C pz 143 3.736080 6 C pz 45 3.709390 2 C py 73 3.614079 3 C px 315 -3.333946 14 O s 44 -3.296837 2 C px 189 -3.239064 9 C s 192 -2.929916 9 C pz Vector 82 Occ=0.000000D+00 E= 2.315142D-01 MO Center= -3.1D-01, -4.1D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 29.474210 6 C s 189 -16.426965 9 C s 286 15.286950 13 N s 72 -9.019283 3 C s 229 8.532433 11 C px 190 7.920398 9 C px 101 -7.426103 4 C s 45 -7.177401 2 C py 44 -6.721129 2 C px 141 6.472419 6 C px Vector 83 Occ=0.000000D+00 E= 2.435606D-01 MO Center= 7.7D-01, 3.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 19.054157 11 C s 43 15.504870 2 C s 189 -14.296125 9 C s 190 -11.202406 9 C px 72 -10.348678 3 C s 191 9.486009 9 C py 286 -8.974712 13 N s 192 -8.196794 9 C pz 140 -7.487182 6 C s 143 7.205465 6 C pz Vector 84 Occ=0.000000D+00 E= 2.450588D-01 MO Center= 3.3D-01, 3.6D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.793498 9 C s 72 9.193591 3 C s 43 -7.932598 2 C s 229 7.606913 11 C px 73 7.518218 3 C px 228 -6.425950 11 C s 286 5.832804 13 N s 74 5.735663 3 C py 44 -5.429282 2 C px 102 -5.361330 4 C px Vector 85 Occ=0.000000D+00 E= 2.525491D-01 MO Center= -9.2D-01, -8.8D-01, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 42.185460 6 C s 189 -26.314274 9 C s 190 14.466256 9 C px 286 14.328279 13 N s 72 -12.802039 3 C s 102 -8.452359 4 C px 231 7.988586 11 C pz 44 -7.690291 2 C px 45 -7.657259 2 C py 120 -7.355586 5 H s Vector 86 Occ=0.000000D+00 E= 2.556444D-01 MO Center= 1.0D+00, 3.4D-01, 5.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.185229 9 C s 72 14.824990 3 C s 43 -13.605757 2 C s 228 -13.073987 11 C s 286 -8.069312 13 N s 191 -4.755239 9 C py 44 4.689413 2 C px 231 4.635564 11 C pz 224 -4.097930 11 C s 315 3.387453 14 O s Vector 87 Occ=0.000000D+00 E= 2.673753D-01 MO Center= -7.9D-01, -8.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 9.445743 3 C pz 189 -7.873820 9 C s 43 7.779762 2 C s 286 7.396498 13 N s 373 -6.967065 17 H s 228 6.908812 11 C s 68 5.225581 3 C s 72 -4.535944 3 C s 315 -3.730704 14 O s 73 -3.615174 3 C px Vector 88 Occ=0.000000D+00 E= 2.792308D-01 MO Center= -4.7D-01, -1.6D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 18.451926 6 C s 189 -15.717255 9 C s 287 -8.641985 13 N px 190 6.842634 9 C px 72 -6.626236 3 C s 315 6.595306 14 O s 344 -6.374608 15 O s 101 -6.266171 4 C s 143 -5.273221 6 C pz 44 -5.120908 2 C px Vector 89 Occ=0.000000D+00 E= 2.859367D-01 MO Center= -1.2D-01, -3.6D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 9.483547 6 C s 75 5.465151 3 C pz 190 4.040023 9 C px 46 -4.008525 2 C pz 230 -3.859969 11 C py 231 3.446655 11 C pz 191 -3.170642 9 C py 228 -3.036336 11 C s 373 -2.986674 17 H s 68 2.395622 3 C s Vector 90 Occ=0.000000D+00 E= 2.924742D-01 MO Center= -1.8D-01, 2.9D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 14.658692 11 C s 43 13.318520 2 C s 140 -11.508753 6 C s 192 -8.094254 9 C pz 189 -7.361652 9 C s 72 -7.296445 3 C s 191 6.571657 9 C py 229 -6.151466 11 C px 143 5.715134 6 C pz 230 5.266155 11 C py Vector 91 Occ=0.000000D+00 E= 2.965704D-01 MO Center= 1.0D+00, 2.5D-01, 8.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.879232 9 C s 43 -16.605235 2 C s 140 -16.270681 6 C s 228 -14.789463 11 C s 72 12.562860 3 C s 192 7.661876 9 C pz 44 6.823696 2 C px 73 6.425857 3 C px 75 -5.739636 3 C pz 74 5.486709 3 C py Vector 92 Occ=0.000000D+00 E= 3.037251D-01 MO Center= -4.3D-01, -9.2D-01, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 25.181368 11 C s 43 22.491377 2 C s 189 -18.767207 9 C s 72 -16.052150 3 C s 140 -13.224315 6 C s 230 10.623395 11 C py 190 -9.115168 9 C px 102 9.039628 4 C px 231 -7.342774 11 C pz 287 -7.018820 13 N px Vector 93 Occ=0.000000D+00 E= 3.061222D-01 MO Center= -3.2D-01, -1.9D-01, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 20.314385 6 C s 228 -9.158277 11 C s 75 -6.841749 3 C pz 44 -6.784297 2 C px 43 -5.286979 2 C s 189 -5.241280 9 C s 229 5.190430 11 C px 190 4.659201 9 C px 230 -4.572249 11 C py 104 4.537437 4 C pz Vector 94 Occ=0.000000D+00 E= 3.185994D-01 MO Center= 2.2D-01, -7.1D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 16.500208 11 C s 43 13.718775 2 C s 140 -10.090135 6 C s 72 -9.005059 3 C s 231 -8.593940 11 C pz 190 -8.186071 9 C px 189 -6.482129 9 C s 289 6.123339 13 N pz 75 5.515684 3 C pz 230 4.934121 11 C py Vector 95 Occ=0.000000D+00 E= 3.208017D-01 MO Center= 2.2D-01, 3.4D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 8.524087 11 C px 230 -6.441446 11 C py 14 -6.160573 1 O s 228 -5.079804 11 C s 44 -4.711185 2 C px 288 4.590459 13 N py 192 4.407490 9 C pz 207 3.913170 10 H s 208 3.754916 10 H s 191 3.561726 9 C py Vector 96 Occ=0.000000D+00 E= 3.251318D-01 MO Center= 6.4D-01, 4.5D-01, 7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 14.096684 9 C s 140 -11.252967 6 C s 43 -9.094291 2 C s 72 8.401421 3 C s 75 -6.851810 3 C pz 228 -6.403318 11 C s 229 6.247778 11 C px 192 5.696525 9 C pz 74 4.955189 3 C py 73 4.905369 3 C px Vector 97 Occ=0.000000D+00 E= 3.353061D-01 MO Center= -5.0D-01, -2.3D-01, -1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 20.597526 6 C s 189 -14.219329 9 C s 190 10.324023 9 C px 230 -7.862457 11 C py 143 -7.376035 6 C pz 72 -6.292790 3 C s 228 -5.225000 11 C s 231 5.134595 11 C pz 101 -4.879969 4 C s 286 4.123648 13 N s Vector 98 Occ=0.000000D+00 E= 3.379588D-01 MO Center= 1.6D+00, 1.5D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 30.726458 9 C s 72 22.204833 3 C s 43 -20.102358 2 C s 228 -19.958066 11 C s 44 8.660475 2 C px 231 8.032436 11 C pz 230 -6.087198 11 C py 190 5.597253 9 C px 191 -5.124165 9 C py 257 -3.831890 12 O s Vector 99 Occ=0.000000D+00 E= 3.417362D-01 MO Center= 8.0D-01, 2.1D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 22.643705 11 C s 43 19.102393 2 C s 189 -16.186607 9 C s 72 -13.716775 3 C s 140 -13.719695 6 C s 231 -12.994113 11 C pz 230 8.579951 11 C py 257 -8.180955 12 O s 286 -8.064750 13 N s 73 -7.582227 3 C px Vector 100 Occ=0.000000D+00 E= 3.431370D-01 MO Center= 4.6D-01, 6.0D-01, 6.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.061376 12 O s 97 5.574961 4 C s 192 5.381825 9 C pz 289 -5.392802 13 N pz 382 -5.395475 18 H s 143 -5.277389 6 C pz 46 5.022610 2 C pz 140 -4.848278 6 C s 229 -4.578043 11 C px 44 4.276849 2 C px Vector 101 Occ=0.000000D+00 E= 3.547715D-01 MO Center= -8.1D-01, -4.3D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 8.728565 13 N px 75 8.577878 3 C pz 315 -8.537860 14 O s 228 8.414087 11 C s 104 -7.673436 4 C pz 43 6.761208 2 C s 189 -6.653807 9 C s 140 -6.232297 6 C s 344 5.388807 15 O s 74 -5.245035 3 C py Vector 102 Occ=0.000000D+00 E= 3.619376D-01 MO Center= 5.5D-01, 3.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 26.061891 6 C s 192 -9.723619 9 C pz 286 -9.641727 13 N s 190 8.001324 9 C px 230 -6.737203 11 C py 189 -6.666600 9 C s 141 6.417299 6 C px 208 -6.312229 10 H s 142 -5.356989 6 C py 44 -5.161550 2 C px Vector 103 Occ=0.000000D+00 E= 3.770715D-01 MO Center= -8.5D-02, 1.2D+00, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.771068 9 C s 43 -18.494792 2 C s 228 -17.674884 11 C s 72 17.158850 3 C s 140 -9.567221 6 C s 286 -8.904553 13 N s 185 7.654714 9 C s 44 7.264590 2 C px 136 -7.103008 6 C s 191 -6.363066 9 C py Vector 104 Occ=0.000000D+00 E= 3.844250D-01 MO Center= 6.6D-01, -3.3D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -14.165145 9 C s 43 13.187088 2 C s 72 -11.961724 3 C s 228 11.584068 11 C s 14 -8.709927 1 O s 140 8.377858 6 C s 286 7.913363 13 N s 257 -6.987111 12 O s 104 5.952512 4 C pz 230 5.349295 11 C py Vector 105 Occ=0.000000D+00 E= 3.865643D-01 MO Center= 5.3D-02, -1.7D-01, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.637722 6 C s 189 -9.003964 9 C s 192 -8.993012 9 C pz 72 -6.631261 3 C s 315 -6.483204 14 O s 286 6.385185 13 N s 230 -6.104183 11 C py 208 -5.786228 10 H s 143 4.788641 6 C pz 142 -4.541336 6 C py Vector 106 Occ=0.000000D+00 E= 3.968910D-01 MO Center= -3.3D-01, -3.7D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 21.359767 13 N s 189 17.094182 9 C s 315 -12.831807 14 O s 43 -11.581804 2 C s 228 -10.971458 11 C s 140 -10.613026 6 C s 72 7.229326 3 C s 73 7.083965 3 C px 39 -5.113869 2 C s 104 4.982017 4 C pz Vector 107 Occ=0.000000D+00 E= 4.146739D-01 MO Center= 2.3D-02, 4.4D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.913368 13 N s 189 8.945711 9 C s 344 -7.563134 15 O s 140 -6.490339 6 C s 43 -6.378864 2 C s 228 -5.592624 11 C s 72 5.421993 3 C s 14 4.272040 1 O s 46 -3.863789 2 C pz 229 3.746509 11 C px Vector 108 Occ=0.000000D+00 E= 4.298987D-01 MO Center= -8.5D-02, -2.9D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 18.200781 13 N s 189 14.035078 9 C s 43 -9.898616 2 C s 228 -9.843352 11 C s 344 -9.062749 15 O s 72 8.146728 3 C s 73 8.154188 3 C px 68 -8.076217 3 C s 140 -8.084324 6 C s 104 7.094925 4 C pz Vector 109 Occ=0.000000D+00 E= 4.367186D-01 MO Center= 3.2D-01, 4.7D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -14.646593 13 N s 228 13.456057 11 C s 257 -9.700165 12 O s 68 -8.713233 3 C s 43 8.659809 2 C s 140 -8.679511 6 C s 230 7.760120 11 C py 189 -6.061564 9 C s 315 6.058776 14 O s 190 -5.934420 9 C px Vector 110 Occ=0.000000D+00 E= 4.541110D-01 MO Center= -1.8D-01, -7.7D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 28.988147 9 C s 72 17.598764 3 C s 43 -17.102303 2 C s 140 -16.816801 6 C s 286 -15.614656 13 N s 228 -12.970678 11 C s 344 8.653697 15 O s 44 8.198308 2 C px 45 7.845628 2 C py 192 6.824315 9 C pz Vector 111 Occ=0.000000D+00 E= 4.648255D-01 MO Center= -4.5D-01, 3.1D-01, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.504696 9 C s 228 -16.987961 11 C s 344 -14.967053 15 O s 43 -14.862231 2 C s 72 12.110919 3 C s 286 11.168886 13 N s 287 -9.324261 13 N px 315 6.969128 14 O s 185 -6.767958 9 C s 140 6.431373 6 C s Vector 112 Occ=0.000000D+00 E= 4.805799D-01 MO Center= -7.1D-01, -1.1D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 12.840521 15 O s 287 10.920225 13 N px 315 -10.158574 14 O s 97 -6.632021 4 C s 140 -6.100095 6 C s 101 5.927233 4 C s 228 5.754513 11 C s 288 5.649995 13 N py 39 5.354151 2 C s 43 4.651295 2 C s Vector 113 Occ=0.000000D+00 E= 4.848101D-01 MO Center= 3.5D-01, 8.9D-01, 5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 30.942500 9 C s 140 -24.780939 6 C s 72 18.065750 3 C s 43 -15.258269 2 C s 228 -10.767062 11 C s 39 -9.736361 2 C s 185 -8.951158 9 C s 44 8.498015 2 C px 192 7.299892 9 C pz 286 -6.859434 13 N s Vector 114 Occ=0.000000D+00 E= 4.901278D-01 MO Center= -9.0D-03, 3.2D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 21.418812 11 C s 43 19.687604 2 C s 189 -17.043878 9 C s 72 -15.738161 3 C s 140 -12.964994 6 C s 344 -11.261287 15 O s 315 8.790092 14 O s 229 -8.533374 11 C px 231 -8.495227 11 C pz 287 -8.247042 13 N px Vector 115 Occ=0.000000D+00 E= 4.969127D-01 MO Center= 1.0D-01, 1.9D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 24.927096 9 C s 140 -19.081648 6 C s 72 13.130875 3 C s 43 -11.401834 2 C s 68 -8.942527 3 C s 228 -8.032404 11 C s 315 -7.892164 14 O s 192 6.167614 9 C pz 44 5.953968 2 C px 73 5.052965 3 C px Vector 116 Occ=0.000000D+00 E= 5.017862D-01 MO Center= -5.4D-01, 3.2D-02, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 11.091708 15 O s 224 -7.219557 11 C s 287 6.329565 13 N px 286 -6.244685 13 N s 315 -5.301479 14 O s 69 4.705319 3 C px 228 4.459957 11 C s 136 -4.271662 6 C s 43 4.188586 2 C s 14 -3.721244 1 O s Vector 117 Occ=0.000000D+00 E= 5.122941D-01 MO Center= -3.8D-01, 1.2D+00, 4.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 8.972104 6 C s 43 -6.528351 2 C s 228 -6.190943 11 C s 97 5.858237 4 C s 189 5.667967 9 C s 224 -5.501982 11 C s 72 5.321467 3 C s 39 4.726913 2 C s 185 -4.666492 9 C s 315 4.288762 14 O s Vector 118 Occ=0.000000D+00 E= 5.207758D-01 MO Center= 1.2D-01, 9.7D-02, 5.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.807440 9 C s 43 -10.504332 2 C s 72 9.708326 3 C s 228 -9.291964 11 C s 224 7.806617 11 C s 97 7.202949 4 C s 344 7.040975 15 O s 315 -6.592676 14 O s 68 -6.033169 3 C s 140 -5.392099 6 C s Vector 119 Occ=0.000000D+00 E= 5.314413D-01 MO Center= 8.2D-01, 3.3D-01, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.853585 9 C s 382 4.209994 18 H s 14 -3.876306 1 O s 72 3.889822 3 C s 41 -2.886477 2 C py 226 -2.744434 11 C py 185 2.717400 9 C s 228 -2.706505 11 C s 191 -2.559397 9 C py 68 -2.543525 3 C s Vector 120 Occ=0.000000D+00 E= 5.414064D-01 MO Center= -7.6D-01, 1.2D+00, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 22.636018 6 C s 228 -12.135504 11 C s 190 9.492326 9 C px 136 -9.094102 6 C s 43 -7.536443 2 C s 231 6.524179 11 C pz 97 6.223901 4 C s 230 -5.176188 11 C py 191 -4.302922 9 C py 185 3.839257 9 C s Vector 121 Occ=0.000000D+00 E= 5.502667D-01 MO Center= 4.7D-01, 2.1D-02, 6.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -8.391485 9 C s 140 8.025341 6 C s 43 5.900283 2 C s 344 -5.452421 15 O s 44 -5.112665 2 C px 72 -4.764898 3 C s 192 -4.702874 9 C pz 228 4.666535 11 C s 185 4.611332 9 C s 287 -4.190925 13 N px Vector 122 Occ=0.000000D+00 E= 5.528293D-01 MO Center= -8.3D-02, 7.9D-01, 1.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 14.006554 11 C s 189 -13.483098 9 C s 43 13.081021 2 C s 72 -10.819074 3 C s 39 7.747281 2 C s 136 7.063071 6 C s 140 -5.853720 6 C s 191 5.675196 9 C py 190 -4.992300 9 C px 231 -4.792601 11 C pz Vector 123 Occ=0.000000D+00 E= 5.599991D-01 MO Center= -6.6D-01, -1.0D+00, 1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 14.399135 13 N s 97 -12.754602 4 C s 140 -11.851556 6 C s 189 9.167273 9 C s 282 5.369463 13 N s 289 4.358130 13 N pz 73 3.976400 3 C px 344 -3.903613 15 O s 75 3.435595 3 C pz 100 3.451215 4 C pz Vector 124 Occ=0.000000D+00 E= 5.691411D-01 MO Center= 1.9D-01, 1.2D+00, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 35.857239 6 C s 189 -32.494793 9 C s 72 -17.332589 3 C s 43 9.964307 2 C s 44 -9.833352 2 C px 224 8.934401 11 C s 190 7.828218 9 C px 136 7.690696 6 C s 286 7.459196 13 N s 39 -7.158755 2 C s Vector 125 Occ=0.000000D+00 E= 5.717859D-01 MO Center= -1.2D-01, 4.4D-01, 1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.435616 2 C s 185 6.045099 9 C s 68 -5.674734 3 C s 97 -5.424967 4 C s 228 -4.737974 11 C s 43 -4.703786 2 C s 229 3.826260 11 C px 75 -3.422177 3 C pz 289 2.953871 13 N pz 373 2.834520 17 H s Vector 126 Occ=0.000000D+00 E= 5.798383D-01 MO Center= -4.9D-02, 8.6D-02, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.967868 9 C s 72 11.704029 3 C s 286 -8.363737 13 N s 43 -8.302855 2 C s 224 -8.041450 11 C s 344 7.813741 15 O s 140 -7.237989 6 C s 228 -6.113582 11 C s 287 5.506187 13 N px 315 -5.289865 14 O s Vector 127 Occ=0.000000D+00 E= 6.051335D-01 MO Center= -1.6D-01, 2.3D-01, 6.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.686241 9 C s 43 -5.230797 2 C s 228 -5.077457 11 C s 39 -4.808112 2 C s 72 4.329916 3 C s 140 2.416413 6 C s 68 -2.335188 3 C s 191 -2.318058 9 C py 344 -2.169051 15 O s 45 2.148508 2 C py Vector 128 Occ=0.000000D+00 E= 6.066429D-01 MO Center= -6.4D-02, 4.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -12.148981 9 C s 228 12.160991 11 C s 43 12.044707 2 C s 72 -8.440295 3 C s 229 -5.698859 11 C px 39 -5.647746 2 C s 73 -4.762369 3 C px 230 4.515081 11 C py 192 -4.424989 9 C pz 287 -4.439556 13 N px Vector 129 Occ=0.000000D+00 E= 6.182482D-01 MO Center= 2.7D-01, 5.6D-01, -4.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.490933 2 C s 228 -6.800059 11 C s 43 -6.280958 2 C s 229 5.783822 11 C px 68 -5.749754 3 C s 207 4.620863 10 H s 230 -4.014966 11 C py 75 -3.411902 3 C pz 362 3.319221 16 H s 72 3.251791 3 C s Vector 130 Occ=0.000000D+00 E= 6.353520D-01 MO Center= -1.8D-01, 1.1D+00, 2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.782052 9 C s 43 -7.443176 2 C s 228 -6.750828 11 C s 72 6.480068 3 C s 68 -4.709853 3 C s 75 -4.124443 3 C pz 39 4.023385 2 C s 224 -4.027565 11 C s 140 -3.389481 6 C s 97 -3.340205 4 C s Vector 131 Occ=0.000000D+00 E= 6.437810D-01 MO Center= -5.7D-03, 3.8D-01, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.586458 6 C s 224 10.090399 11 C s 97 7.396016 4 C s 189 -5.667706 9 C s 190 5.553228 9 C px 40 3.890710 2 C px 39 -3.574107 2 C s 191 -3.220052 9 C py 286 -3.154896 13 N s 289 -3.157325 13 N pz Vector 132 Occ=0.000000D+00 E= 6.495922D-01 MO Center= 4.0D-01, 8.7D-01, 2.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 23.394998 9 C s 224 -15.289213 11 C s 43 -13.791027 2 C s 140 -12.841082 6 C s 72 12.588013 3 C s 228 -11.776790 11 C s 68 -9.582778 3 C s 73 7.356908 3 C px 75 -6.497789 3 C pz 39 6.274221 2 C s Vector 133 Occ=0.000000D+00 E= 6.517446D-01 MO Center= -1.0D+00, -1.2D+00, 8.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.771182 13 N s 75 -8.339567 3 C pz 104 8.078573 4 C pz 102 -7.472240 4 C px 103 -6.552889 4 C py 74 6.428886 3 C py 119 -6.303161 5 H s 120 -6.245611 5 H s 315 -6.160482 14 O s 185 -6.040658 9 C s Vector 134 Occ=0.000000D+00 E= 6.708928D-01 MO Center= -2.3D-01, 1.5D-01, 4.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 25.186245 6 C s 224 -14.887363 11 C s 189 -12.510252 9 C s 39 11.585852 2 C s 185 11.229525 9 C s 190 7.344995 9 C px 231 6.567491 11 C pz 97 5.910189 4 C s 45 -5.288578 2 C py 102 -5.260991 4 C px Vector 135 Occ=0.000000D+00 E= 6.790897D-01 MO Center= 3.2D-01, 1.6D-01, 6.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.112460 2 C s 185 -9.204012 9 C s 224 -8.786694 11 C s 68 -6.987903 3 C s 286 -7.007733 13 N s 140 -6.743045 6 C s 136 6.488771 6 C s 315 5.431169 14 O s 102 4.955929 4 C px 226 3.787427 11 C py Vector 136 Occ=0.000000D+00 E= 6.853081D-01 MO Center= 4.1D-02, 3.6D-01, 6.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 16.428894 6 C s 68 -12.685326 3 C s 228 -11.787146 11 C s 97 9.224833 4 C s 43 -8.430134 2 C s 190 7.496856 9 C px 191 -5.093296 9 C py 231 5.111302 11 C pz 224 4.777434 11 C s 136 -4.276502 6 C s Vector 137 Occ=0.000000D+00 E= 6.874786D-01 MO Center= -4.3D-01, 2.0D+00, -2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 13.509047 9 C pz 140 -10.822548 6 C s 143 -9.621754 6 C pz 208 7.377130 10 H s 207 7.016921 10 H s 169 6.164947 8 H s 168 5.906627 8 H s 159 -5.832442 7 H s 142 5.462777 6 C py 43 -4.891860 2 C s Vector 138 Occ=0.000000D+00 E= 6.976100D-01 MO Center= -1.5D-01, 3.7D-01, 1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 5.238401 14 O s 68 5.203587 3 C s 97 -4.893572 4 C s 286 -4.660282 13 N s 225 4.291445 11 C px 69 -4.148720 3 C px 257 -4.002742 12 O s 39 3.955439 2 C s 100 -3.963461 4 C pz 75 -3.715999 3 C pz Vector 139 Occ=0.000000D+00 E= 7.129129D-01 MO Center= -3.0D-01, 7.2D-01, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.306855 9 C s 228 -13.686004 11 C s 43 -13.617276 2 C s 136 -11.508129 6 C s 97 -9.560358 4 C s 72 9.391025 3 C s 186 -5.554433 9 C px 68 4.612889 3 C s 230 -4.308242 11 C py 45 4.240338 2 C py Vector 140 Occ=0.000000D+00 E= 7.292231D-01 MO Center= -3.8D-01, -4.3D-01, -3.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.800763 13 N s 68 11.088946 3 C s 189 -9.610002 9 C s 140 8.706781 6 C s 282 -8.428744 13 N s 75 7.813850 3 C pz 97 -7.372034 4 C s 72 -6.852225 3 C s 43 5.588593 2 C s 287 4.737824 13 N px Vector 141 Occ=0.000000D+00 E= 7.420770D-01 MO Center= -4.1D-01, -2.6D-01, 3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.306413 6 C s 39 -6.261781 2 C s 68 5.143991 3 C s 136 -4.388356 6 C s 189 -4.198751 9 C s 315 4.117879 14 O s 40 3.736612 2 C px 224 3.386209 11 C s 287 -2.991644 13 N px 190 2.838470 9 C px Vector 142 Occ=0.000000D+00 E= 7.490406D-01 MO Center= -3.5D-01, 1.5D-01, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.881480 9 C s 97 -7.378920 4 C s 43 -7.103640 2 C s 185 6.982791 9 C s 228 -6.896258 11 C s 39 -6.732187 2 C s 136 -5.713072 6 C s 72 5.300036 3 C s 282 -5.290981 13 N s 286 3.961439 13 N s Vector 143 Occ=0.000000D+00 E= 7.599422D-01 MO Center= -1.6D-01, -8.6D-02, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.741232 9 C s 97 12.740249 4 C s 43 -10.450964 2 C s 72 10.156912 3 C s 68 -9.576304 3 C s 228 -8.917571 11 C s 136 -7.299436 6 C s 286 -6.373836 13 N s 69 5.638964 3 C px 185 5.482612 9 C s Vector 144 Occ=0.000000D+00 E= 7.647284D-01 MO Center= -1.2D-01, -4.6D-01, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.889341 2 C s 282 5.607167 13 N s 228 4.274718 11 C s 140 -3.903261 6 C s 43 3.869047 2 C s 14 -3.713558 1 O s 224 -3.506333 11 C s 97 -3.200267 4 C s 40 2.860863 2 C px 136 -2.727204 6 C s Vector 145 Occ=0.000000D+00 E= 7.775642D-01 MO Center= 6.6D-02, 1.7D-01, 6.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.524430 9 C s 97 9.447476 4 C s 69 7.067221 3 C px 140 -6.909408 6 C s 72 6.276940 3 C s 39 -6.094352 2 C s 40 5.430968 2 C px 43 -5.441434 2 C s 286 -5.274044 13 N s 70 4.096234 3 C py Vector 146 Occ=0.000000D+00 E= 8.090729D-01 MO Center= -4.0D-02, 3.7D-01, 3.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 8.866703 11 C s 41 -5.289531 2 C py 39 -4.703425 2 C s 226 -3.972262 11 C py 69 -3.221933 3 C px 42 2.729876 2 C pz 227 2.680517 11 C pz 40 -1.956936 2 C px 70 -1.766741 3 C py 102 -1.528225 4 C px Vector 147 Occ=0.000000D+00 E= 8.304713D-01 MO Center= -3.0D-01, 2.5D-01, -3.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.246404 13 N s 226 5.928347 11 C py 140 5.600312 6 C s 189 -5.550030 9 C s 41 5.318549 2 C py 227 -4.838234 11 C pz 72 -4.424143 3 C s 224 -4.434523 11 C s 136 -3.867908 6 C s 68 3.796803 3 C s Vector 148 Occ=0.000000D+00 E= 8.559007D-01 MO Center= 3.0D-01, 3.3D-01, 2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.184170 9 C s 140 -7.025339 6 C s 68 -6.454967 3 C s 286 -4.644535 13 N s 41 -4.279393 2 C py 228 4.252716 11 C s 282 -4.210536 13 N s 69 -4.083404 3 C px 190 -4.062499 9 C px 40 -3.956887 2 C px Vector 149 Occ=0.000000D+00 E= 8.689347D-01 MO Center= 6.9D-02, 2.6D-01, -3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 12.081129 11 C s 228 10.626586 11 C s 97 -9.127546 4 C s 43 8.820857 2 C s 140 -8.654014 6 C s 257 -7.372744 12 O s 189 -7.203867 9 C s 72 -6.302838 3 C s 39 -5.250217 2 C s 225 4.893509 11 C px Vector 150 Occ=0.000000D+00 E= 8.779995D-01 MO Center= 2.3D-01, -4.7D-01, 5.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.028865 13 N s 189 -6.242413 9 C s 228 6.139426 11 C s 43 5.890519 2 C s 97 -5.829464 4 C s 39 -5.777905 2 C s 185 5.668341 9 C s 72 -5.182585 3 C s 68 4.045443 3 C s 225 3.928485 11 C px Vector 151 Occ=0.000000D+00 E= 8.897628D-01 MO Center= 3.0D-01, 3.9D-01, 4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.080860 9 C s 43 -10.819577 2 C s 228 -10.554992 11 C s 72 9.577918 3 C s 140 -9.007296 6 C s 286 8.628776 13 N s 97 -7.386995 4 C s 68 7.042321 3 C s 192 5.483171 9 C pz 14 -4.857387 1 O s Vector 152 Occ=0.000000D+00 E= 8.935108D-01 MO Center= -4.0D-01, -2.0D-02, 1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.278688 13 N s 189 7.998378 9 C s 140 -5.189480 6 C s 228 -4.854967 11 C s 43 -4.686487 2 C s 315 -4.553269 14 O s 39 4.095619 2 C s 136 -3.979450 6 C s 344 -3.577508 15 O s 72 3.424511 3 C s Vector 153 Occ=0.000000D+00 E= 9.045171D-01 MO Center= -1.1D-01, 4.8D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 8.858145 13 N s 224 6.326421 11 C s 189 5.270371 9 C s 14 -5.034483 1 O s 228 -4.559386 11 C s 188 -4.221941 9 C pz 68 4.006231 3 C s 185 -3.930389 9 C s 136 3.754394 6 C s 43 -3.705132 2 C s Vector 154 Occ=0.000000D+00 E= 9.180491D-01 MO Center= -1.1D-02, 5.8D-02, -8.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.551282 3 C s 224 -8.528492 11 C s 40 8.473181 2 C px 226 8.303539 11 C py 41 7.655088 2 C py 227 -6.671612 11 C pz 69 5.267493 3 C px 39 4.728693 2 C s 225 -4.012688 11 C px 185 -3.985494 9 C s Vector 155 Occ=0.000000D+00 E= 9.344800D-01 MO Center= -5.2D-01, -4.0D-01, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.131751 9 C s 286 -9.738958 13 N s 140 -7.843554 6 C s 72 7.614847 3 C s 315 7.431505 14 O s 97 -6.813222 4 C s 43 -5.795083 2 C s 224 4.525060 11 C s 185 -4.378001 9 C s 228 -3.732624 11 C s Vector 156 Occ=0.000000D+00 E= 9.619929D-01 MO Center= -1.5D-01, 2.5D-01, 3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.051096 9 C s 39 -5.945768 2 C s 43 -4.946055 2 C s 140 -4.473178 6 C s 72 4.290667 3 C s 136 -4.050108 6 C s 228 -4.018604 11 C s 68 3.147876 3 C s 40 3.069132 2 C px 185 2.567500 9 C s Vector 157 Occ=0.000000D+00 E= 9.687531D-01 MO Center= 3.4D-01, 6.6D-01, 5.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.830089 4 C s 39 6.660134 2 C s 71 5.457440 3 C pz 185 -4.534744 9 C s 224 -3.945814 11 C s 42 -3.885548 2 C pz 282 -3.619729 13 N s 41 3.473570 2 C py 226 3.226489 11 C py 136 2.820774 6 C s Vector 158 Occ=0.000000D+00 E= 9.779752D-01 MO Center= 1.8D-01, 2.4D-01, 2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -15.545186 9 C s 39 15.157567 2 C s 43 10.873181 2 C s 72 -9.799937 3 C s 228 9.060408 11 C s 140 8.381046 6 C s 45 -4.748599 2 C py 226 4.395690 11 C py 14 -4.054613 1 O s 230 3.773224 11 C py Vector 159 Occ=0.000000D+00 E= 1.000962D+00 MO Center= 1.8D-01, -3.5D-03, 3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 10.701039 6 C s 185 -8.967025 9 C s 68 6.695327 3 C s 228 -5.663569 11 C s 40 5.603808 2 C px 225 -4.982342 11 C px 227 -4.914207 11 C pz 226 4.776078 11 C py 41 4.457515 2 C py 190 4.316647 9 C px Vector 160 Occ=0.000000D+00 E= 1.013444D+00 MO Center= -3.3D-01, 5.7D-01, 8.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -7.646084 13 N s 185 7.026368 9 C s 315 6.181527 14 O s 68 -4.405992 3 C s 40 -3.608429 2 C px 39 -2.859675 2 C s 287 -2.867933 13 N px 140 2.808608 6 C s 288 -2.761117 13 N py 225 2.422669 11 C px Vector 161 Occ=0.000000D+00 E= 1.016949D+00 MO Center= 2.4D-02, 2.8D-01, 3.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.421029 6 C s 228 -6.949179 11 C s 230 -4.955087 11 C py 190 4.909253 9 C px 226 -4.698643 11 C py 10 4.654260 1 O s 43 -4.324999 2 C s 231 4.124682 11 C pz 257 3.967389 12 O s 41 -3.717741 2 C py Vector 162 Occ=0.000000D+00 E= 1.046105D+00 MO Center= 2.8D-01, -4.1D-03, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.702344 11 C s 257 -8.454690 12 O s 140 -7.678293 6 C s 43 6.735164 2 C s 185 6.117574 9 C s 225 5.493930 11 C px 230 5.386195 11 C py 39 5.074289 2 C s 286 -4.393912 13 N s 100 -3.831912 4 C pz Vector 163 Occ=0.000000D+00 E= 1.051354D+00 MO Center= 4.8D-01, -1.2D-01, 4.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.059063 3 C s 189 -9.481653 9 C s 40 9.284438 2 C px 72 -6.860049 3 C s 140 6.544638 6 C s 41 6.278001 2 C py 286 6.283708 13 N s 43 5.931077 2 C s 69 5.880622 3 C px 185 -5.794166 9 C s Vector 164 Occ=0.000000D+00 E= 1.061990D+00 MO Center= -2.0D-01, 1.1D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 -4.730242 13 N s 14 4.396736 1 O s 140 4.298016 6 C s 189 -3.785517 9 C s 68 2.966708 3 C s 226 2.913719 11 C py 41 2.578832 2 C py 44 -2.541753 2 C px 185 -2.243107 9 C s 46 -2.132939 2 C pz Vector 165 Occ=0.000000D+00 E= 1.077907D+00 MO Center= 8.8D-01, 5.4D-01, 1.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.170038 6 C s 257 8.221641 12 O s 68 7.303070 3 C s 189 -6.593066 9 C s 253 -6.076323 12 O s 230 -4.395762 11 C py 190 4.085133 9 C px 97 -3.559910 4 C s 228 -3.497728 11 C s 98 -3.405447 4 C px Vector 166 Occ=0.000000D+00 E= 1.091139D+00 MO Center= -5.2D-01, -3.9D-01, -6.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.125515 15 O s 97 -4.631313 4 C s 315 4.102268 14 O s 136 3.904266 6 C s 286 -3.808167 13 N s 68 -3.468038 3 C s 43 -3.058671 2 C s 282 -2.923799 13 N s 228 -2.602340 11 C s 229 2.573913 11 C px Vector 167 Occ=0.000000D+00 E= 1.099201D+00 MO Center= -1.5D+00, -8.8D-01, -1.2D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.594084 3 C s 140 -4.475616 6 C s 224 -3.518453 11 C s 228 2.979601 11 C s 40 2.898174 2 C px 231 -2.779127 11 C pz 190 -2.544113 9 C px 43 2.439920 2 C s 229 -2.330413 11 C px 230 2.156941 11 C py Vector 168 Occ=0.000000D+00 E= 1.104078D+00 MO Center= 5.8D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -8.252471 6 C s 39 8.063963 2 C s 224 -6.384310 11 C s 185 6.023774 9 C s 229 -5.665662 11 C px 68 -5.571225 3 C s 136 -5.491659 6 C s 228 4.505538 11 C s 43 4.008639 2 C s 44 3.880850 2 C px Vector 169 Occ=0.000000D+00 E= 1.104813D+00 MO Center= 6.7D-02, -1.1D-03, 5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.143822 2 C s 68 -5.539856 3 C s 224 4.807177 11 C s 189 4.208749 9 C s 72 3.987618 3 C s 228 -3.981930 11 C s 43 -3.879677 2 C s 286 -3.095329 13 N s 282 -3.027177 13 N s 315 2.689788 14 O s Vector 170 Occ=0.000000D+00 E= 1.114170D+00 MO Center= -8.7D-01, -2.6D-01, -4.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 6.970188 11 C s 68 6.252280 3 C s 43 5.739946 2 C s 189 -5.494916 9 C s 344 4.965435 15 O s 10 -4.675471 1 O s 72 -4.233196 3 C s 224 4.231804 11 C s 286 -4.068205 13 N s 140 -4.009404 6 C s Vector 171 Occ=0.000000D+00 E= 1.120019D+00 MO Center= 2.5D-01, 4.7D-01, 3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.419069 3 C s 39 -7.065002 2 C s 40 4.894204 2 C px 69 4.145328 3 C px 189 -3.417736 9 C s 344 3.336061 15 O s 228 3.215277 11 C s 41 2.997079 2 C py 70 2.864498 3 C py 43 2.616212 2 C s Vector 172 Occ=0.000000D+00 E= 1.126939D+00 MO Center= 1.8D-01, -1.5D-01, -1.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.590355 15 O s 228 6.413081 11 C s 286 -6.167835 13 N s 43 5.777558 2 C s 189 -5.204429 9 C s 39 -4.883033 2 C s 282 -4.669359 13 N s 68 4.430338 3 C s 229 -4.108445 11 C px 14 -3.749648 1 O s Vector 173 Occ=0.000000D+00 E= 1.131795D+00 MO Center= 3.8D-01, -1.4D-03, 7.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 14.448981 9 C s 72 9.776604 3 C s 43 -9.267947 2 C s 228 -8.611110 11 C s 286 -6.821672 13 N s 185 -6.669869 9 C s 44 5.857217 2 C px 282 -4.330486 13 N s 140 -4.242517 6 C s 225 -3.587194 11 C px Vector 174 Occ=0.000000D+00 E= 1.147455D+00 MO Center= 4.8D-01, 2.4D-01, 3.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.337424 2 C s 68 -6.933613 3 C s 228 6.134039 11 C s 224 -6.076694 11 C s 43 6.040086 2 C s 189 -5.411450 9 C s 72 -4.936018 3 C s 282 -4.730307 13 N s 40 -4.640484 2 C px 97 3.704702 4 C s Vector 175 Occ=0.000000D+00 E= 1.162719D+00 MO Center= 1.6D-01, -1.8D-01, 3.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.046890 9 C s 224 -8.873644 11 C s 43 -8.597729 2 C s 344 8.027421 15 O s 228 -7.728838 11 C s 72 7.653050 3 C s 315 -5.332804 14 O s 287 4.382985 13 N px 68 -4.194654 3 C s 283 4.068582 13 N px Vector 176 Occ=0.000000D+00 E= 1.164236D+00 MO Center= -5.2D-01, -1.7D-01, -8.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.818080 9 C s 344 -10.682998 15 O s 140 -9.671539 6 C s 286 8.875016 13 N s 43 -7.735378 2 C s 72 7.556663 3 C s 228 -7.269406 11 C s 311 6.365245 14 O s 287 -6.042131 13 N px 283 -5.012461 13 N px Vector 177 Occ=0.000000D+00 E= 1.175582D+00 MO Center= -1.4D-01, -6.7D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.736440 6 C s 189 -4.311540 9 C s 97 4.200403 4 C s 185 -3.771016 9 C s 286 3.313397 13 N s 282 3.230361 13 N s 72 -3.012321 3 C s 136 2.985656 6 C s 224 2.946291 11 C s 289 -2.878565 13 N pz Vector 178 Occ=0.000000D+00 E= 1.192861D+00 MO Center= 8.9D-01, 3.3D-01, 3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.208704 9 C s 43 -16.425743 2 C s 228 -16.447196 11 C s 72 13.288255 3 C s 224 10.231923 11 C s 231 5.238741 11 C pz 229 5.084888 11 C px 68 -4.517558 3 C s 253 -4.318177 12 O s 41 -3.701062 2 C py Vector 179 Occ=0.000000D+00 E= 1.197553D+00 MO Center= 2.2D-01, 2.1D-01, 1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.828828 3 C s 10 -6.214868 1 O s 225 -6.237677 11 C px 185 -5.618903 9 C s 40 5.535540 2 C px 42 5.442424 2 C pz 97 -5.331379 4 C s 224 4.755843 11 C s 41 -4.353568 2 C py 44 4.192834 2 C px Vector 180 Occ=0.000000D+00 E= 1.202069D+00 MO Center= 1.4D-01, -8.7D-03, 5.5D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.399760 11 C s 68 6.353012 3 C s 40 5.447666 2 C px 69 4.809943 3 C px 41 4.585796 2 C py 286 4.212239 13 N s 226 3.705977 11 C py 227 -3.451222 11 C pz 344 -3.008294 15 O s 136 -2.877230 6 C s Vector 181 Occ=0.000000D+00 E= 1.212055D+00 MO Center= 5.4D-02, 4.8D-01, -4.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 10.344675 14 O s 287 -5.872503 13 N px 228 5.329975 11 C s 286 -5.270880 13 N s 283 -4.933662 13 N px 186 4.397232 9 C px 43 4.096325 2 C s 189 -3.951411 9 C s 344 -3.860734 15 O s 288 -3.828628 13 N py Vector 182 Occ=0.000000D+00 E= 1.225378D+00 MO Center= -2.0D-01, -7.6D-02, -5.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.235747 13 N s 315 -7.126421 14 O s 185 5.469285 9 C s 344 -5.022228 15 O s 140 4.312341 6 C s 311 4.256248 14 O s 189 -4.162371 9 C s 68 -3.529510 3 C s 289 -3.327227 13 N pz 226 -3.119445 11 C py Vector 183 Occ=0.000000D+00 E= 1.238227D+00 MO Center= -4.4D-01, -2.8D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.770624 9 C s 224 -9.483637 11 C s 140 -9.103399 6 C s 344 -7.162955 15 O s 72 6.650580 3 C s 43 -6.215896 2 C s 225 5.477722 11 C px 228 -5.082953 11 C s 185 4.994009 9 C s 286 5.014713 13 N s Vector 184 Occ=0.000000D+00 E= 1.252342D+00 MO Center= -1.0D-02, -1.4D-01, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 12.932908 14 O s 189 -8.200899 9 C s 286 -7.530613 13 N s 253 7.129489 12 O s 287 -7.137807 13 N px 68 6.903847 3 C s 344 -5.701488 15 O s 311 -5.251771 14 O s 43 4.646009 2 C s 228 4.550049 11 C s Vector 185 Occ=0.000000D+00 E= 1.261572D+00 MO Center= -4.1D-01, -3.1D-01, -7.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -12.414216 14 O s 189 11.383896 9 C s 97 -10.319955 4 C s 228 -8.093254 11 C s 344 8.024739 15 O s 43 -7.952180 2 C s 68 7.786903 3 C s 287 7.663690 13 N px 39 -7.058990 2 C s 72 7.032834 3 C s Vector 186 Occ=0.000000D+00 E= 1.270598D+00 MO Center= -1.5D-01, -1.1D-02, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.486803 2 C s 68 -7.577518 3 C s 69 -6.249415 3 C px 140 5.026372 6 C s 70 -4.020980 3 C py 311 3.837996 14 O s 229 3.670230 11 C px 315 -3.607141 14 O s 189 -3.488969 9 C s 344 3.477014 15 O s Vector 187 Occ=0.000000D+00 E= 1.282789D+00 MO Center= -8.8D-02, 1.8D-01, 2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.205353 2 C s 97 -7.926522 4 C s 189 -7.528074 9 C s 68 6.084660 3 C s 43 5.564491 2 C s 228 4.757858 11 C s 72 -4.146478 3 C s 344 4.100902 15 O s 69 -4.039177 3 C px 98 -3.974273 4 C px Vector 188 Occ=0.000000D+00 E= 1.302068D+00 MO Center= 4.7D-02, 3.5D-02, 3.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.029757 9 C s 72 6.695137 3 C s 43 -6.553990 2 C s 286 -6.183846 13 N s 136 -5.943075 6 C s 228 -5.176583 11 C s 39 5.004255 2 C s 253 4.865421 12 O s 68 -4.541516 3 C s 140 -4.371141 6 C s Vector 189 Occ=0.000000D+00 E= 1.310492D+00 MO Center= 9.5D-02, 8.6D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.725025 6 C s 39 9.257211 2 C s 97 -8.983736 4 C s 189 -8.437525 9 C s 68 8.234035 3 C s 286 8.067040 13 N s 136 -7.006975 6 C s 226 5.352397 11 C py 344 -5.333147 15 O s 340 5.056853 15 O s Vector 190 Occ=0.000000D+00 E= 1.319460D+00 MO Center= -2.8D-01, -3.8D-01, -3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -8.835915 15 O s 286 8.577641 13 N s 340 7.209315 15 O s 185 -6.093579 9 C s 69 -5.415520 3 C px 39 5.336874 2 C s 311 -5.006095 14 O s 283 4.947063 13 N px 287 -4.663596 13 N px 40 -4.535137 2 C px Vector 191 Occ=0.000000D+00 E= 1.323024D+00 MO Center= -1.2D-01, -5.4D-02, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.591621 3 C s 344 8.098216 15 O s 140 6.428747 6 C s 340 -6.119689 15 O s 189 -5.801787 9 C s 286 -5.643614 13 N s 253 -5.231131 12 O s 185 -5.008500 9 C s 97 4.705947 4 C s 64 -4.418464 3 C s Vector 192 Occ=0.000000D+00 E= 1.336492D+00 MO Center= 2.8D-01, 3.5D-01, 2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -12.572656 11 C s 189 12.359539 9 C s 140 -7.931272 6 C s 72 7.293570 3 C s 68 6.968572 3 C s 43 -5.484417 2 C s 311 -4.720314 14 O s 97 4.648859 4 C s 44 4.563858 2 C px 69 4.423659 3 C px Vector 193 Occ=0.000000D+00 E= 1.358645D+00 MO Center= -6.2D-01, -3.5D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.811413 11 C s 97 -6.935182 4 C s 189 -6.542911 9 C s 286 6.322235 13 N s 41 -6.083322 2 C py 344 -6.108719 15 O s 340 6.037473 15 O s 72 -4.745861 3 C s 282 -4.746760 13 N s 140 3.987933 6 C s Vector 194 Occ=0.000000D+00 E= 1.367973D+00 MO Center= -3.8D-01, -3.0D-02, -2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.060921 9 C s 39 8.335620 2 C s 228 -7.550409 11 C s 43 -7.095697 2 C s 136 -6.750114 6 C s 69 -6.676969 3 C px 72 6.280101 3 C s 68 -5.007547 3 C s 40 -4.862082 2 C px 100 -4.213727 4 C pz Vector 195 Occ=0.000000D+00 E= 1.369596D+00 MO Center= -7.4D-02, 3.4D-01, 1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 18.925981 11 C s 185 -11.141018 9 C s 39 -8.929154 2 C s 225 -7.420004 11 C px 68 5.669293 3 C s 136 -5.326619 6 C s 253 4.803256 12 O s 220 -4.183250 11 C s 43 -4.131476 2 C s 40 4.016224 2 C px Vector 196 Occ=0.000000D+00 E= 1.384954D+00 MO Center= -5.4D-01, 2.1D-01, -1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 14.675645 6 C s 224 -10.696588 11 C s 185 -6.743935 9 C s 186 5.262639 9 C px 68 4.797825 3 C s 140 -4.562728 6 C s 41 3.988409 2 C py 137 3.782992 6 C px 311 3.659355 14 O s 132 -3.611589 6 C s Vector 197 Occ=0.000000D+00 E= 1.392128D+00 MO Center= 4.6D-01, 1.2D-01, 4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.997334 9 C s 136 -8.758347 6 C s 97 -8.399442 4 C s 228 -6.923619 11 C s 43 -6.774992 2 C s 72 6.021877 3 C s 185 5.424227 9 C s 286 5.246825 13 N s 68 4.898840 3 C s 69 -4.354278 3 C px Vector 198 Occ=0.000000D+00 E= 1.403121D+00 MO Center= -1.2D-02, 2.2D-01, 2.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.507361 4 C s 39 -11.820922 2 C s 286 -8.318170 13 N s 140 7.991660 6 C s 69 4.918701 3 C px 224 4.736708 11 C s 344 4.678583 15 O s 10 -4.353165 1 O s 190 4.189376 9 C px 40 3.677134 2 C px Vector 199 Occ=0.000000D+00 E= 1.424832D+00 MO Center= 3.3D-01, 3.3D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.186661 2 C s 224 -17.089386 11 C s 68 -14.902283 3 C s 97 10.844589 4 C s 286 -9.646259 13 N s 140 -8.772902 6 C s 189 6.668643 9 C s 136 6.063713 6 C s 226 5.178285 11 C py 72 4.759923 3 C s Vector 200 Occ=0.000000D+00 E= 1.430293D+00 MO Center= 2.2D-01, 6.5D-01, 3.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.212196 9 C s 68 6.000770 3 C s 140 4.536125 6 C s 41 3.508015 2 C py 229 3.187189 11 C px 228 -3.072085 11 C s 224 -2.984687 11 C s 286 -2.757090 13 N s 43 -2.470975 2 C s 257 -2.255646 12 O s Vector 201 Occ=0.000000D+00 E= 1.432489D+00 MO Center= -4.7D-01, 4.2D-01, 7.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.174759 2 C s 68 -8.629742 3 C s 228 -4.814843 11 C s 43 -4.627322 2 C s 189 4.447969 9 C s 72 3.837726 3 C s 224 -2.670476 11 C s 35 -2.656715 2 C s 40 -2.587133 2 C px 192 2.521478 9 C pz Vector 202 Occ=0.000000D+00 E= 1.464964D+00 MO Center= -4.5D-01, 5.2D-01, 4.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.517863 9 C s 97 9.587280 4 C s 136 -8.806721 6 C s 40 5.940868 2 C px 140 5.556629 6 C s 224 -5.462416 11 C s 39 -5.151042 2 C s 189 -4.876318 9 C s 10 -4.766842 1 O s 181 -4.137522 9 C s Vector 203 Occ=0.000000D+00 E= 1.475825D+00 MO Center= -2.0D-01, 5.0D-01, 3.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.495142 4 C s 136 -8.593241 6 C s 185 7.575498 9 C s 68 -5.762106 3 C s 140 4.668349 6 C s 286 -4.222688 13 N s 98 3.992062 4 C px 189 -3.931127 9 C s 14 -3.818283 1 O s 39 3.692804 2 C s Vector 204 Occ=0.000000D+00 E= 1.479843D+00 MO Center= -1.1D-01, 7.6D-01, -2.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 13.838659 11 C s 97 12.617720 4 C s 39 -11.337075 2 C s 185 -9.832989 9 C s 68 -7.782373 3 C s 225 -6.442835 11 C px 69 4.758780 3 C px 253 4.480921 12 O s 40 4.298512 2 C px 98 3.991740 4 C px Vector 205 Occ=0.000000D+00 E= 1.488026D+00 MO Center= -7.3D-01, 1.2D+00, 6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.002087 4 C s 185 -4.899279 9 C s 189 4.665063 9 C s 168 3.836784 8 H s 69 3.803662 3 C px 72 3.801096 3 C s 40 3.452605 2 C px 39 -3.333813 2 C s 43 -3.244545 2 C s 167 3.216653 8 H s Vector 206 Occ=0.000000D+00 E= 1.499003D+00 MO Center= -1.8D-01, 9.3D-02, 3.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.073537 9 C s 39 11.587615 2 C s 224 -9.837123 11 C s 97 -8.808556 4 C s 140 -8.065419 6 C s 72 6.883936 3 C s 43 -6.476627 2 C s 136 -5.551691 6 C s 228 -5.357837 11 C s 68 -4.750860 3 C s Vector 207 Occ=0.000000D+00 E= 1.516759D+00 MO Center= -6.2D-01, -2.8D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -8.345761 6 C s 68 7.645397 3 C s 97 -7.070196 4 C s 185 -6.091936 9 C s 39 -5.860045 2 C s 224 5.465938 11 C s 228 4.819473 11 C s 102 4.020032 4 C px 119 3.561390 5 H s 231 -3.390968 11 C pz Vector 208 Occ=0.000000D+00 E= 1.535788D+00 MO Center= -8.0D-01, 1.5D+00, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.906237 9 C s 136 -9.691183 6 C s 39 5.959110 2 C s 140 -3.611778 6 C s 224 -3.442197 11 C s 188 2.754147 9 C pz 158 2.698541 7 H s 204 -2.527458 9 C dzz 157 2.472635 7 H s 253 2.401909 12 O s Vector 209 Occ=0.000000D+00 E= 1.540011D+00 MO Center= -3.8D-01, -7.6D-01, 1.3D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.031258 3 C s 97 -9.461505 4 C s 189 -9.096709 9 C s 228 9.116363 11 C s 43 8.890525 2 C s 75 6.978617 3 C pz 372 -5.749458 17 H s 72 -5.281611 3 C s 136 5.306291 6 C s 74 -4.454603 3 C py Vector 210 Occ=0.000000D+00 E= 1.553706D+00 MO Center= 1.4D-01, 1.4D+00, -5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 12.504411 9 C s 207 -6.428008 10 H s 192 -5.608161 9 C pz 136 -5.059831 6 C s 140 4.501073 6 C s 189 4.461908 9 C s 39 3.867374 2 C s 97 3.856991 4 C s 208 -3.639340 10 H s 286 -3.594067 13 N s Vector 211 Occ=0.000000D+00 E= 1.584920D+00 MO Center= 3.4D-02, -3.2D-01, 3.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -8.014459 9 C s 68 7.312426 3 C s 140 6.633689 6 C s 43 4.395339 2 C s 72 -4.255401 3 C s 282 -4.190924 13 N s 225 -3.839240 11 C px 75 3.461729 3 C pz 286 3.059339 13 N s 224 2.998434 11 C s Vector 212 Occ=0.000000D+00 E= 1.597944D+00 MO Center= 2.2D-01, 6.1D-01, 1.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.930011 3 C s 189 -9.661109 9 C s 40 8.579098 2 C px 225 -6.480469 11 C px 72 -6.265205 3 C s 43 5.868693 2 C s 185 -5.882561 9 C s 224 5.187588 11 C s 41 5.105846 2 C py 228 5.021893 11 C s Vector 213 Occ=0.000000D+00 E= 1.602047D+00 MO Center= -4.3D-01, 1.6D-01, -5.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.685036 3 C s 185 -6.118788 9 C s 140 5.599516 6 C s 226 5.553813 11 C py 227 -4.698014 11 C pz 189 -4.661432 9 C s 40 4.276466 2 C px 41 4.112455 2 C py 192 -3.572240 9 C pz 186 -3.409560 9 C px Vector 214 Occ=0.000000D+00 E= 1.644216D+00 MO Center= -9.7D-02, 7.4D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.840029 9 C s 39 -9.603029 2 C s 97 -8.746558 4 C s 136 -7.477775 6 C s 68 7.124427 3 C s 282 6.884465 13 N s 224 -6.646690 11 C s 189 5.212999 9 C s 140 -4.326862 6 C s 315 4.107253 14 O s Vector 215 Occ=0.000000D+00 E= 1.674541D+00 MO Center= 2.4D-01, 2.7D-01, -1.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.024841 9 C s 189 -8.040316 9 C s 140 5.732345 6 C s 72 -4.090723 3 C s 41 -3.970615 2 C py 226 -3.986726 11 C py 43 3.958667 2 C s 68 -3.392769 3 C s 228 2.935233 11 C s 199 -2.916265 9 C dxx Vector 216 Occ=0.000000D+00 E= 1.711393D+00 MO Center= -3.4D-01, -3.5D-01, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.424817 13 N s 285 6.704430 13 N pz 100 6.628693 4 C pz 97 -4.273537 4 C s 39 -3.938712 2 C s 69 3.938968 3 C px 40 3.345606 2 C px 140 2.509160 6 C s 315 2.375394 14 O s 70 2.257367 3 C py Vector 217 Occ=0.000000D+00 E= 1.740157D+00 MO Center= 4.5D-01, -4.9D-02, 4.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -10.664831 9 C s 39 10.390228 2 C s 140 8.150056 6 C s 72 -5.740231 3 C s 43 5.686448 2 C s 224 -5.273291 11 C s 228 3.908953 11 C s 97 3.579798 4 C s 282 -3.515293 13 N s 136 3.469224 6 C s Vector 218 Occ=0.000000D+00 E= 1.776261D+00 MO Center= -2.1D-01, -2.8D-01, -5.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.295289 9 C s 136 -5.621399 6 C s 181 -3.383287 9 C s 204 -2.994521 9 C dzz 68 2.772478 3 C s 253 2.360029 12 O s 189 -2.095905 9 C s 285 -2.080273 13 N pz 43 2.005102 2 C s 100 -1.994924 4 C pz Vector 219 Occ=0.000000D+00 E= 1.805280D+00 MO Center= 2.7D-01, -1.0D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.972812 2 C px 68 4.743500 3 C s 69 4.237171 3 C px 100 3.439869 4 C pz 41 3.169037 2 C py 185 -3.066454 9 C s 157 2.787703 7 H s 204 2.784754 9 C dzz 206 -2.722595 10 H s 225 -2.583739 11 C px Vector 220 Occ=0.000000D+00 E= 1.834279D+00 MO Center= -5.6D-01, -1.5D-01, -6.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.462571 2 C s 283 4.348212 13 N px 206 -3.346107 10 H s 311 -3.342817 14 O s 97 -3.107592 4 C s 157 3.120571 7 H s 340 2.831889 15 O s 69 -2.712803 3 C px 315 -2.724688 14 O s 152 -2.565580 6 C dxz Vector 221 Occ=0.000000D+00 E= 1.845947D+00 MO Center= 1.7D-01, -4.0D-01, 3.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 4.361337 9 C s 97 3.760485 4 C s 69 3.501131 3 C px 181 -3.270271 9 C s 100 3.212089 4 C pz 224 -3.174305 11 C s 35 -3.126575 2 C s 53 -3.026630 2 C dxx 220 3.024775 11 C s 68 -2.742174 3 C s Vector 222 Occ=0.000000D+00 E= 1.862186D+00 MO Center= -7.4D-01, -5.4D-01, -6.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.426340 11 C s 282 4.381171 13 N s 286 -4.355269 13 N s 206 -3.059451 10 H s 204 2.790797 9 C dzz 157 2.749547 7 H s 315 2.532212 14 O s 185 -2.427449 9 C s 201 -2.145227 9 C dxz 93 -2.100155 4 C s Vector 223 Occ=0.000000D+00 E= 1.893704D+00 MO Center= -5.1D-01, -4.3D-01, -2.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.313956 9 C s 282 6.255668 13 N s 68 -4.344853 3 C s 97 4.251348 4 C s 225 3.936582 11 C px 40 -3.703710 2 C px 189 -3.362774 9 C s 227 2.626275 11 C pz 206 -2.579495 10 H s 238 -2.451614 11 C dxx Vector 224 Occ=0.000000D+00 E= 1.905988D+00 MO Center= 8.0D-01, 5.1D-01, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 6.672608 6 C s 185 6.569043 9 C s 282 -4.464808 13 N s 40 -3.848204 2 C px 227 3.519032 11 C pz 41 -3.386268 2 C py 226 -3.168098 11 C py 167 -3.125762 8 H s 201 -3.024737 9 C dxz 189 -2.976865 9 C s Vector 225 Occ=0.000000D+00 E= 1.926579D+00 MO Center= -5.5D-01, -4.1D-01, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.494872 13 N s 185 -4.369822 9 C s 140 3.287206 6 C s 224 3.107405 11 C s 286 -2.404502 13 N s 278 -2.307429 13 N s 157 -2.284008 7 H s 189 -2.292149 9 C s 206 1.911580 10 H s 299 -1.853634 13 N dyy Vector 226 Occ=0.000000D+00 E= 1.947587D+00 MO Center= 2.7D-01, -4.3D-01, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 10.951846 13 N s 185 -5.570417 9 C s 40 4.905800 2 C px 64 4.358469 3 C s 93 -4.158739 4 C s 116 -4.142170 4 C dzz 286 -3.998354 13 N s 82 3.916572 3 C dxx 72 3.869623 3 C s 68 3.625785 3 C s Vector 227 Occ=0.000000D+00 E= 1.983493D+00 MO Center= -1.6D-01, 1.2D+00, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.718399 6 C dzz 282 6.565623 13 N s 132 6.291906 6 C s 167 -5.992676 8 H s 140 5.011612 6 C s 189 -4.571426 9 C s 199 -4.554696 9 C dxx 181 -4.452280 9 C s 200 4.095135 9 C dxy 204 -3.736225 9 C dzz Vector 228 Occ=0.000000D+00 E= 2.014532D+00 MO Center= 4.8D-01, 1.3D-01, 4.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.167150 10 H s 204 3.968653 9 C dzz 97 -3.496862 4 C s 40 -3.226107 2 C px 157 3.105964 7 H s 87 -2.934491 3 C dzz 69 -2.724859 3 C px 39 2.689016 2 C s 118 -2.588863 5 H s 152 -2.511285 6 C dxz Vector 229 Occ=0.000000D+00 E= 2.045819D+00 MO Center= 4.0D-01, -1.5D-01, 5.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.556463 9 C s 43 -4.433423 2 C s 72 4.417568 3 C s 228 -4.437873 11 C s 83 3.742326 3 C dxy 116 -3.558437 4 C dzz 286 -3.147010 13 N s 185 -2.816359 9 C s 206 2.511745 10 H s 82 2.493361 3 C dxx Vector 230 Occ=0.000000D+00 E= 2.102211D+00 MO Center= -1.0D+00, -7.9D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.872939 11 C s 185 -5.314719 9 C s 140 3.470023 6 C s 189 -2.632150 9 C s 39 -2.469217 2 C s 225 -2.429106 11 C px 10 -2.126592 1 O s 187 1.979736 9 C py 181 1.894215 9 C s 286 1.807289 13 N s Vector 231 Occ=0.000000D+00 E= 2.121256D+00 MO Center= 1.9D-01, -3.6D-02, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 4.821262 2 C dxy 224 4.445940 11 C s 82 -3.987835 3 C dxx 35 3.527902 2 C s 55 -3.432308 2 C dxz 239 2.877978 11 C dxy 41 -2.720979 2 C py 371 -2.709397 17 H s 242 2.695472 11 C dyz 116 2.649739 4 C dzz Vector 232 Occ=0.000000D+00 E= 2.168743D+00 MO Center= 1.2D+00, 1.4D-01, 7.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.862261 9 C s 39 -2.841452 2 C s 41 -2.568145 2 C py 204 -2.354354 9 C dzz 206 2.279013 10 H s 97 -2.042732 4 C s 181 -2.034006 9 C s 371 1.877689 17 H s 87 -1.848703 3 C dzz 240 -1.821905 11 C dxz Vector 233 Occ=0.000000D+00 E= 2.211082D+00 MO Center= 1.5D+00, -4.6D-02, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.610713 1 O s 68 4.558556 3 C s 361 -4.257452 16 H s 224 -3.256604 11 C s 97 -3.159403 4 C s 12 -2.975196 1 O py 57 2.680137 2 C dyz 253 2.648178 12 O s 84 2.031505 3 C dxz 368 -1.758570 16 H py Vector 234 Occ=0.000000D+00 E= 2.255120D+00 MO Center= -1.0D+00, -9.4D-01, -8.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.804078 13 N s 286 3.586775 13 N s 296 -3.560047 13 N dxx 315 -3.293952 14 O s 301 -2.960337 13 N dzz 278 -2.396922 13 N s 68 2.281969 3 C s 185 -2.170572 9 C s 93 2.157477 4 C s 64 -1.769961 3 C s Vector 235 Occ=0.000000D+00 E= 2.279485D+00 MO Center= 1.4D+00, -1.0D-01, 9.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.793152 11 C s 361 4.670676 16 H s 253 4.443613 12 O s 43 4.347169 2 C s 189 -3.905766 9 C s 72 -3.569700 3 C s 12 3.255956 1 O py 39 -3.174657 2 C s 230 2.142193 11 C py 254 -2.093041 12 O px Vector 236 Occ=0.000000D+00 E= 2.291881D+00 MO Center= -2.6D-01, -7.2D-01, -4.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.732082 9 C s 361 -3.491723 16 H s 286 3.421118 13 N s 228 -3.089722 11 C s 68 3.033084 3 C s 43 -2.989952 2 C s 10 2.967019 1 O s 72 2.796075 3 C s 97 -2.772396 4 C s 253 -2.634777 12 O s Vector 237 Occ=0.000000D+00 E= 2.333521D+00 MO Center= 1.6D+00, 9.5D-01, 7.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 -7.398384 18 H s 253 6.926592 12 O s 189 -5.568971 9 C s 255 4.552064 12 O py 43 4.513265 2 C s 228 4.388495 11 C s 72 -4.020412 3 C s 224 -3.553714 11 C s 68 3.346466 3 C s 388 2.751468 18 H py Vector 238 Occ=0.000000D+00 E= 2.377342D+00 MO Center= 7.5D-01, -4.4D-02, 2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.930139 12 O s 286 -3.700489 13 N s 381 -3.247434 18 H s 361 -3.044786 16 H s 340 -2.721036 15 O s 10 2.600255 1 O s 113 -2.441070 4 C dxz 225 -2.424894 11 C px 254 -2.181894 12 O px 189 -2.110554 9 C s Vector 239 Occ=0.000000D+00 E= 2.427609D+00 MO Center= 7.6D-01, 1.2D-01, 1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 9.275974 12 O s 225 -5.911804 11 C px 140 -5.724388 6 C s 10 -5.466814 1 O s 40 4.417486 2 C px 189 4.111069 9 C s 254 -3.851951 12 O px 238 -3.379965 11 C dxx 113 3.127204 4 C dxz 311 -3.028951 14 O s Vector 240 Occ=0.000000D+00 E= 2.502495D+00 MO Center= -7.3D-01, -1.1D+00, -4.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.323712 15 O s 282 5.961653 13 N s 10 -4.482165 1 O s 118 -3.729993 5 H s 68 3.307475 3 C s 283 -3.085864 13 N px 371 2.762737 17 H s 224 -2.713195 11 C s 87 -2.589520 3 C dzz 55 2.451743 2 C dxz Vector 241 Occ=0.000000D+00 E= 2.514672D+00 MO Center= 1.3D+00, 3.5D-01, 5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 5.274298 11 C dxy 54 5.198898 2 C dxy 140 5.051159 6 C s 228 -4.416759 11 C s 55 -3.993662 2 C dxz 10 3.877963 1 O s 311 -3.323378 14 O s 43 -3.270523 2 C s 68 -2.882163 3 C s 40 -2.679251 2 C px Vector 242 Occ=0.000000D+00 E= 2.535419D+00 MO Center= -4.3D-01, -7.0D-01, -5.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.979047 14 O s 340 4.954946 15 O s 282 -4.807734 13 N s 10 -4.506165 1 O s 286 4.337272 13 N s 40 3.942933 2 C px 285 3.101742 13 N pz 225 -3.030117 11 C px 253 2.950953 12 O s 39 -2.778410 2 C s Vector 243 Occ=0.000000D+00 E= 2.574211D+00 MO Center= -6.5D-01, -7.4D-01, -1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.801737 14 O s 283 -5.052926 13 N px 312 -3.617684 14 O px 39 -3.508886 2 C s 340 -3.230059 15 O s 97 3.079829 4 C s 298 2.977419 13 N dxz 98 2.855111 4 C px 282 -2.784112 13 N s 344 -2.542330 15 O s Vector 244 Occ=0.000000D+00 E= 2.664233D+00 MO Center= -1.1D+00, -9.1D-01, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.501549 13 N s 228 -3.321947 11 C s 189 3.123428 9 C s 43 -2.882682 2 C s 344 -2.833997 15 O s 315 -2.472495 14 O s 311 2.337576 14 O s 111 -2.123093 4 C dxx 285 2.039911 13 N pz 104 2.028187 4 C pz Vector 245 Occ=0.000000D+00 E= 2.720246D+00 MO Center= 1.4D+00, -6.0D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.068404 9 C s 43 -5.519731 2 C s 68 5.542469 3 C s 39 -5.409755 2 C s 97 -5.208406 4 C s 72 4.730045 3 C s 228 -4.750252 11 C s 10 -4.559411 1 O s 140 -3.209561 6 C s 371 2.922311 17 H s Vector 246 Occ=0.000000D+00 E= 2.767899D+00 MO Center= 1.7D+00, 1.4D+00, 2.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.731355 11 C s 140 6.500912 6 C s 228 -6.095239 11 C s 43 -4.378943 2 C s 257 3.923863 12 O s 230 -3.645647 11 C py 190 3.270255 9 C px 239 -3.174385 11 C dxy 41 2.590378 2 C py 39 2.565289 2 C s Vector 247 Occ=0.000000D+00 E= 2.780864D+00 MO Center= -7.5D-01, 4.2D-01, 2.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.918630 6 C s 189 -2.856195 9 C s 43 1.833792 2 C s 206 1.679905 10 H s 72 -1.652985 3 C s 228 1.236506 11 C s 286 1.223508 13 N s 167 -1.216889 8 H s 311 1.139940 14 O s 45 -1.057521 2 C py Vector 248 Occ=0.000000D+00 E= 2.822812D+00 MO Center= -9.2D-01, 9.9D-01, 2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.662283 11 C s 43 3.855185 2 C s 140 -3.400979 6 C s 189 -3.309176 9 C s 286 -2.565210 13 N s 72 -2.358653 3 C s 190 -2.205023 9 C px 185 2.003384 9 C s 10 -1.692302 1 O s 230 1.671740 11 C py Vector 249 Occ=0.000000D+00 E= 2.839146D+00 MO Center= -3.5D-01, 6.3D-01, 5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.531302 9 C s 140 -5.630580 6 C s 72 4.081709 3 C s 206 3.607971 10 H s 167 -3.395166 8 H s 97 -3.276712 4 C s 282 2.316183 13 N s 43 -2.302535 2 C s 224 1.981086 11 C s 132 1.947525 6 C s Vector 250 Occ=0.000000D+00 E= 2.875869D+00 MO Center= -4.5D-01, 9.8D-01, 3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 -4.327148 7 H s 68 3.953073 3 C s 140 -3.660891 6 C s 371 3.165708 17 H s 315 3.021309 14 O s 40 2.943650 2 C px 69 2.664437 3 C px 132 2.515573 6 C s 39 -2.408473 2 C s 70 2.248787 3 C py Vector 251 Occ=0.000000D+00 E= 2.883099D+00 MO Center= -2.2D-01, 8.2D-01, 5.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 4.764108 7 H s 371 3.737125 17 H s 140 3.544166 6 C s 132 -3.512391 6 C s 155 -2.733699 6 C dzz 181 2.625125 9 C s 167 2.387052 8 H s 10 -2.072444 1 O s 68 2.051040 3 C s 150 -2.050301 6 C dxx Vector 252 Occ=0.000000D+00 E= 2.898699D+00 MO Center= -2.2D-01, 5.0D-01, 6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 3.392413 8 H s 39 2.317949 2 C s 189 2.317570 9 C s 224 -2.309926 11 C s 225 2.065243 11 C px 139 -1.768331 6 C pz 188 1.649194 9 C pz 118 1.593707 5 H s 371 1.556206 17 H s 132 -1.483105 6 C s Vector 253 Occ=0.000000D+00 E= 2.941105D+00 MO Center= -1.8D-01, 6.2D-01, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.564777 6 C s 136 1.796514 6 C s 189 -1.691666 9 C s 68 1.432588 3 C s 185 -1.398455 9 C s 315 -1.381683 14 O s 253 -1.349614 12 O s 231 1.292354 11 C pz 190 1.222532 9 C px 282 1.192449 13 N s Vector 254 Occ=0.000000D+00 E= 2.967231D+00 MO Center= -5.0D-01, -3.1D-01, 4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.780771 4 C s 118 3.942652 5 H s 98 3.586293 4 C px 93 -2.631395 4 C s 340 -2.400608 15 O s 39 2.387646 2 C s 226 2.365493 11 C py 283 -2.311847 13 N px 188 -2.266397 9 C pz 68 -2.245129 3 C s Vector 255 Occ=0.000000D+00 E= 2.993902D+00 MO Center= -4.8D-02, 3.0D-01, 2.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.037861 3 C s 97 -2.707342 4 C s 98 -2.622711 4 C px 118 -1.926278 5 H s 311 -1.821582 14 O s 185 -1.802351 9 C s 206 1.721538 10 H s 283 1.687692 13 N px 99 -1.638988 4 C py 71 -1.621067 3 C pz Vector 256 Occ=0.000000D+00 E= 3.061925D+00 MO Center= 1.2D-01, 3.1D-01, 4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.051586 3 C s 185 1.585628 9 C s 98 -1.361795 4 C px 188 1.344646 9 C pz 283 1.321411 13 N px 139 -1.279792 6 C pz 167 1.284731 8 H s 315 -1.146901 14 O s 311 -1.070994 14 O s 113 1.030482 4 C dxz Vector 257 Occ=0.000000D+00 E= 3.079482D+00 MO Center= -2.0D-01, 4.0D-01, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.793024 3 C s 39 -3.942417 2 C s 97 -3.913117 4 C s 286 3.793922 13 N s 185 -2.828038 9 C s 188 -2.638666 9 C pz 206 -2.474114 10 H s 118 -2.354276 5 H s 98 -2.336342 4 C px 64 -2.223444 3 C s Vector 258 Occ=0.000000D+00 E= 3.124998D+00 MO Center= -3.0D-02, 6.2D-01, -5.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.421324 9 C s 315 -6.021512 14 O s 286 5.148385 13 N s 185 -3.958499 9 C s 140 -3.537593 6 C s 43 -3.276882 2 C s 72 3.099442 3 C s 228 -3.034525 11 C s 68 2.905551 3 C s 311 2.837413 14 O s Vector 259 Occ=0.000000D+00 E= 3.140870D+00 MO Center= -9.5D-02, 4.0D-01, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.857327 2 C s 189 -3.403436 9 C s 140 2.951865 6 C s 185 -2.500219 9 C s 10 -1.986561 1 O s 72 -1.758337 3 C s 226 1.568486 11 C py 136 1.497545 6 C s 93 1.449301 4 C s 116 1.330670 4 C dzz Vector 260 Occ=0.000000D+00 E= 3.183708D+00 MO Center= -2.3D-01, 9.1D-01, -2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.597553 14 O s 286 7.268912 13 N s 97 -4.464902 4 C s 311 4.276616 14 O s 140 4.208933 6 C s 68 3.066177 3 C s 287 2.864405 13 N px 136 2.571098 6 C s 71 -2.293437 3 C pz 10 2.267594 1 O s Vector 261 Occ=0.000000D+00 E= 3.194422D+00 MO Center= 5.4D-01, 6.3D-01, 2.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.419639 12 O s 344 4.168350 15 O s 286 -3.332836 13 N s 257 -3.289528 12 O s 340 -2.467578 15 O s 140 -2.019775 6 C s 225 -1.962485 11 C px 270 -1.911271 12 O dyy 224 1.889971 11 C s 272 -1.777640 12 O dzz Vector 262 Occ=0.000000D+00 E= 3.211392D+00 MO Center= -2.7D-01, 1.5D-01, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.450166 15 O s 287 3.770556 13 N px 340 -3.741750 15 O s 253 -3.562530 12 O s 286 -3.480795 13 N s 10 -3.109299 1 O s 315 -3.118590 14 O s 185 2.740320 9 C s 140 2.655717 6 C s 224 2.481049 11 C s Vector 263 Occ=0.000000D+00 E= 3.233209D+00 MO Center= -9.8D-01, -9.1D-02, -4.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.624604 13 N s 344 -9.022597 15 O s 340 8.429420 15 O s 97 -3.218107 4 C s 253 -3.205029 12 O s 228 -2.844734 11 C s 287 -2.494464 13 N px 140 2.274094 6 C s 104 2.112519 4 C pz 224 1.984460 11 C s Vector 264 Occ=0.000000D+00 E= 3.247305D+00 MO Center= -3.7D-01, -3.8D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.832941 15 O s 10 5.375744 1 O s 315 -4.691025 14 O s 39 4.405613 2 C s 224 -4.227215 11 C s 340 -3.945309 15 O s 253 -3.601036 12 O s 287 3.195575 13 N px 41 2.217661 2 C py 136 -2.053268 6 C s Vector 265 Occ=0.000000D+00 E= 3.257646D+00 MO Center= -1.0D-01, -4.3D-01, 1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.079583 1 O s 311 -3.837635 14 O s 39 -3.729230 2 C s 97 -3.164714 4 C s 340 -3.074354 15 O s 315 2.702400 14 O s 344 2.421122 15 O s 286 -2.378910 13 N s 14 -2.267689 1 O s 68 2.168470 3 C s Vector 266 Occ=0.000000D+00 E= 3.266666D+00 MO Center= -5.2D-01, 4.7D-01, 1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.156802 15 O s 253 -4.515261 12 O s 340 -4.418686 15 O s 315 -3.300532 14 O s 68 -2.854599 3 C s 311 2.832518 14 O s 287 2.770841 13 N px 286 -2.139257 13 N s 189 -1.963073 9 C s 225 1.754518 11 C px Vector 267 Occ=0.000000D+00 E= 3.297984D+00 MO Center= 3.5D-01, 4.0D-01, 4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.431744 2 C s 253 -4.730130 12 O s 315 -3.791593 14 O s 136 3.482564 6 C s 10 3.342338 1 O s 225 2.389483 11 C px 40 -2.271622 2 C px 189 -2.182948 9 C s 14 -2.165915 1 O s 287 2.045100 13 N px Vector 268 Occ=0.000000D+00 E= 3.311562D+00 MO Center= -2.4D-01, 7.5D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.588284 1 O s 344 -6.072010 15 O s 68 -4.661903 3 C s 340 4.628861 15 O s 140 -4.367700 6 C s 40 -3.868032 2 C px 315 3.677324 14 O s 287 -3.433310 13 N px 253 -3.273918 12 O s 39 3.100010 2 C s Vector 269 Occ=0.000000D+00 E= 3.319225D+00 MO Center= -1.2D-01, -4.0D-02, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.091378 9 C s 43 -5.817915 2 C s 228 -5.768305 11 C s 68 -5.138947 3 C s 311 5.107471 14 O s 72 4.269415 3 C s 185 3.012385 9 C s 315 -2.929705 14 O s 286 2.858735 13 N s 253 -2.712990 12 O s Vector 270 Occ=0.000000D+00 E= 3.346677D+00 MO Center= -3.0D-01, 7.0D-01, -4.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.891469 14 O s 136 3.843591 6 C s 39 -3.201094 2 C s 185 -2.886787 9 C s 68 -2.456226 3 C s 315 -2.334684 14 O s 132 -1.816005 6 C s 199 1.420842 9 C dxx 155 -1.362945 6 C dzz 192 -1.229526 9 C pz Vector 271 Occ=0.000000D+00 E= 3.361857D+00 MO Center= -1.1D-02, 1.5D-01, 5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.675621 9 C s 39 4.531778 2 C s 68 -4.150741 3 C s 136 -3.363706 6 C s 10 3.235895 1 O s 97 3.171630 4 C s 71 2.823271 3 C pz 282 -2.488105 13 N s 188 2.048866 9 C pz 224 -1.905659 11 C s Vector 272 Occ=0.000000D+00 E= 3.368535D+00 MO Center= 2.0D-01, -1.2D-01, 5.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.603177 3 C s 311 -3.333500 14 O s 97 -2.744689 4 C s 188 -2.412701 9 C pz 315 2.313925 14 O s 10 -2.254865 1 O s 71 -2.083186 3 C pz 136 1.934804 6 C s 206 -1.658102 10 H s 344 -1.662708 15 O s Vector 273 Occ=0.000000D+00 E= 3.388184D+00 MO Center= -5.0D-02, 8.5D-01, 4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 7.145699 11 C s 140 5.344479 6 C s 39 4.895734 2 C s 185 -4.866914 9 C s 188 -3.003348 9 C pz 181 2.268515 9 C s 220 -2.273808 11 C s 189 -2.201190 9 C s 186 -1.967207 9 C px 206 -1.950321 10 H s Vector 274 Occ=0.000000D+00 E= 3.417604D+00 MO Center= -1.9D-01, -2.1D-02, 3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.420889 3 C s 185 -5.423796 9 C s 39 -3.113261 2 C s 40 2.142339 2 C px 253 -1.942232 12 O s 69 1.837649 3 C px 315 -1.813985 14 O s 286 1.793159 13 N s 225 -1.642152 11 C px 113 1.584731 4 C dxz Vector 275 Occ=0.000000D+00 E= 3.425085D+00 MO Center= -5.2D-01, -2.4D-01, 3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.868461 4 C s 286 -4.671294 13 N s 340 -3.863542 15 O s 344 3.709803 15 O s 311 3.301604 14 O s 189 3.000974 9 C s 39 -2.570375 2 C s 140 -2.564781 6 C s 93 -2.297639 4 C s 157 -2.228688 7 H s Vector 276 Occ=0.000000D+00 E= 3.453600D+00 MO Center= -1.2D-01, 1.0D+00, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.799945 2 C s 189 3.804025 9 C s 185 -3.165470 9 C s 72 2.550420 3 C s 43 -2.474885 2 C s 136 2.408200 6 C s 228 -2.070383 11 C s 188 -1.765808 9 C pz 315 1.669119 14 O s 226 1.554409 11 C py Vector 277 Occ=0.000000D+00 E= 3.464102D+00 MO Center= -2.7D-02, 5.0D-01, 1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.843228 6 C s 68 -2.793235 3 C s 192 -2.333705 9 C pz 311 -2.313399 14 O s 188 -2.102672 9 C pz 185 2.053787 9 C s 139 1.949406 6 C pz 207 -1.693118 10 H s 239 -1.666434 11 C dxy 54 -1.485063 2 C dxy Vector 278 Occ=0.000000D+00 E= 3.472985D+00 MO Center= 6.1D-02, 6.6D-01, 4.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.077694 6 C s 253 -3.980698 12 O s 157 2.450225 7 H s 224 2.361837 11 C s 189 -2.185420 9 C s 68 -2.054399 3 C s 132 -1.914688 6 C s 155 -1.909591 6 C dzz 40 -1.776662 2 C px 206 -1.771131 10 H s Vector 279 Occ=0.000000D+00 E= 3.495134D+00 MO Center= -2.4D-01, -8.7D-02, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.857828 3 C s 185 -5.805582 9 C s 40 4.597778 2 C px 225 -3.839920 11 C px 189 -3.761744 9 C s 140 2.519264 6 C s 282 -2.243565 13 N s 227 -2.095489 11 C pz 41 1.972717 2 C py 72 -1.917017 3 C s Vector 280 Occ=0.000000D+00 E= 3.525514D+00 MO Center= 2.4D-01, 3.4D-01, 5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 4.745848 11 C s 136 -4.213537 6 C s 253 4.087612 12 O s 140 3.654859 6 C s 97 -2.822132 4 C s 225 -2.753794 11 C px 286 2.720702 13 N s 189 -2.413629 9 C s 315 -2.278053 14 O s 186 -2.130888 9 C px Vector 281 Occ=0.000000D+00 E= 3.550488D+00 MO Center= -2.3D-01, 3.8D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.240184 11 C s 185 -2.523006 9 C s 10 -2.458396 1 O s 41 -1.903706 2 C py 189 -1.816835 9 C s 136 1.691897 6 C s 69 -1.597923 3 C px 68 -1.532491 3 C s 135 -1.431918 6 C pz 286 -1.299486 13 N s Vector 282 Occ=0.000000D+00 E= 3.576141D+00 MO Center= 2.2D-02, 7.4D-01, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.930367 2 C s 68 -3.848049 3 C s 140 3.662761 6 C s 253 -3.355072 12 O s 282 -2.507725 13 N s 186 -2.236464 9 C px 228 -2.200287 11 C s 226 2.141990 11 C py 40 -2.110402 2 C px 167 2.107354 8 H s Vector 283 Occ=0.000000D+00 E= 3.607215D+00 MO Center= -3.5D-01, -8.9D-02, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 2.153362 8 H s 68 1.790385 3 C s 185 -1.691368 9 C s 140 1.455503 6 C s 132 -1.387560 6 C s 155 -1.340831 6 C dzz 239 1.298759 11 C dxy 206 1.234185 10 H s 97 -1.225510 4 C s 118 1.096811 5 H s Vector 284 Occ=0.000000D+00 E= 3.616269D+00 MO Center= -2.9D-01, 5.2D-02, 4.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 -4.684558 3 C px 97 -4.567352 4 C s 39 4.276464 2 C s 40 -2.896997 2 C px 41 -2.746094 2 C py 140 -2.689499 6 C s 68 -2.635810 3 C s 70 -2.630317 3 C py 136 2.067681 6 C s 167 -2.002987 8 H s Vector 285 Occ=0.000000D+00 E= 3.645329D+00 MO Center= -8.6D-03, 1.3D+00, 1.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.990837 6 C s 189 -3.546366 9 C s 132 -2.572565 6 C s 157 2.146912 7 H s 167 1.693392 8 H s 150 -1.675127 6 C dxx 253 -1.683439 12 O s 155 -1.600544 6 C dzz 68 -1.542064 3 C s 136 1.540104 6 C s Vector 286 Occ=0.000000D+00 E= 3.656503D+00 MO Center= 8.5D-03, 9.2D-01, 2.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.908863 2 C s 224 -4.919506 11 C s 226 3.093015 11 C py 167 -2.773203 8 H s 155 2.195188 6 C dzz 185 -1.998093 9 C s 54 1.964168 2 C dxy 157 -1.959433 7 H s 227 -1.730905 11 C pz 132 1.717814 6 C s Vector 287 Occ=0.000000D+00 E= 3.670100D+00 MO Center= -1.4D-01, -1.1D-01, 4.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.085704 11 C s 39 -4.134072 2 C s 41 -3.190814 2 C py 136 -2.830197 6 C s 189 2.619706 9 C s 43 -2.386583 2 C s 226 -2.389213 11 C py 228 -2.319590 11 C s 118 -2.215541 5 H s 72 2.145692 3 C s Vector 288 Occ=0.000000D+00 E= 3.700487D+00 MO Center= 2.0D-01, 1.0D+00, 3.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -2.877147 9 C s 224 2.832771 11 C s 136 2.756452 6 C s 185 -2.364909 9 C s 97 2.132407 4 C s 43 1.948087 2 C s 228 1.848107 11 C s 72 -1.802306 3 C s 140 1.759722 6 C s 253 1.728105 12 O s Vector 289 Occ=0.000000D+00 E= 3.715794D+00 MO Center= 5.7D-01, 3.6D-01, 4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.309626 9 C s 224 -2.112431 11 C s 68 1.820756 3 C s 240 -1.712084 11 C dxz 371 -1.501996 17 H s 39 -1.404223 2 C s 227 1.369914 11 C pz 97 1.318053 4 C s 118 1.324073 5 H s 186 1.253526 9 C px Vector 290 Occ=0.000000D+00 E= 3.736241D+00 MO Center= 7.3D-01, 1.2D+00, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.720765 10 H s 39 4.489737 2 C s 204 3.628536 9 C dzz 224 -3.574875 11 C s 184 -2.424895 9 C pz 41 2.023239 2 C py 157 2.015092 7 H s 225 1.960310 11 C px 152 -1.789026 6 C dxz 214 -1.708962 10 H pz Vector 291 Occ=0.000000D+00 E= 3.763138D+00 MO Center= 1.9D-01, -1.9D-01, 6.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.133709 6 C s 68 3.240122 3 C s 224 2.825381 11 C s 189 -2.729131 9 C s 69 2.350208 3 C px 10 2.328462 1 O s 206 -2.294499 10 H s 113 2.206222 4 C dxz 84 -2.054676 3 C dxz 39 -2.039766 2 C s Vector 292 Occ=0.000000D+00 E= 3.784235D+00 MO Center= -4.3D-01, -3.4D-01, -2.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 2.420182 4 C s 118 -2.375860 5 H s 206 2.089254 10 H s 253 -2.037343 12 O s 64 -1.980186 3 C s 111 1.926222 4 C dxx 226 1.844336 11 C py 87 -1.695603 3 C dzz 371 1.674857 17 H s 69 1.653235 3 C px Vector 293 Occ=0.000000D+00 E= 3.809329D+00 MO Center= 2.7D-01, 3.6D-01, 1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.898373 6 C s 87 2.809876 3 C dzz 111 -2.180326 4 C dxx 228 -2.095319 11 C s 118 1.995888 5 H s 190 1.982955 9 C px 371 -1.974621 17 H s 315 -1.937629 14 O s 64 1.876309 3 C s 112 -1.882669 4 C dxy Vector 294 Occ=0.000000D+00 E= 3.814175D+00 MO Center= 1.6D-01, 2.6D-01, 1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.001808 9 C s 39 3.553426 2 C s 224 -3.211212 11 C s 35 -2.250803 2 C s 113 -2.135997 4 C dxz 167 2.122134 8 H s 118 -1.877108 5 H s 155 -1.869829 6 C dzz 203 -1.863114 9 C dyz 82 1.840935 3 C dxx Vector 295 Occ=0.000000D+00 E= 3.829755D+00 MO Center= 2.6D-01, 2.1D-01, 5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.605866 2 C py 226 2.483908 11 C py 140 2.159228 6 C s 257 -2.116309 12 O s 57 -2.006047 2 C dyz 225 1.934272 11 C px 241 -1.908824 11 C dyy 35 1.886317 2 C s 42 -1.804859 2 C pz 56 1.787931 2 C dyy Vector 296 Occ=0.000000D+00 E= 3.846835D+00 MO Center= 4.3D-01, 9.1D-01, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.549184 9 C s 140 -4.075891 6 C s 39 2.690893 2 C s 72 2.598180 3 C s 239 2.577520 11 C dxy 157 -2.221538 7 H s 371 -2.180713 17 H s 152 2.141379 6 C dxz 97 -2.113437 4 C s 35 -1.989757 2 C s Vector 297 Occ=0.000000D+00 E= 3.858820D+00 MO Center= 5.9D-01, 2.4D-01, 4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.235519 9 C s 43 -3.793362 2 C s 228 -3.806153 11 C s 72 3.517027 3 C s 286 -3.004939 13 N s 185 -2.793423 9 C s 157 -2.643948 7 H s 39 2.427579 2 C s 220 2.255100 11 C s 371 2.119055 17 H s Vector 298 Occ=0.000000D+00 E= 3.904532D+00 MO Center= 7.4D-01, 1.1D-01, 7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.377701 9 C s 185 3.271498 9 C s 224 -3.170223 11 C s 55 2.813949 2 C dxz 97 2.535195 4 C s 43 -2.303824 2 C s 72 2.224119 3 C s 228 -2.137809 11 C s 84 2.093042 3 C dxz 282 -2.045173 13 N s Vector 299 Occ=0.000000D+00 E= 3.922586D+00 MO Center= 3.9D-01, -5.7D-01, 7.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 371 3.248597 17 H s 189 3.204496 9 C s 118 -2.765830 5 H s 72 2.138966 3 C s 140 -2.126009 6 C s 64 -2.020600 3 C s 181 1.909267 9 C s 87 -1.898559 3 C dzz 43 -1.804246 2 C s 86 1.716741 3 C dyz Vector 300 Occ=0.000000D+00 E= 3.944025D+00 MO Center= -1.8D-01, -1.7D-01, 6.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.480085 2 C dxy 64 -3.053592 3 C s 82 -2.974440 3 C dxx 83 -2.948152 3 C dxy 239 2.818510 11 C dxy 53 2.623287 2 C dxx 35 2.598871 2 C s 43 -2.512658 2 C s 181 2.478845 9 C s 189 2.491152 9 C s Vector 301 Occ=0.000000D+00 E= 3.952647D+00 MO Center= -3.0D-01, -1.2D-01, 6.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.111563 11 C s 43 3.897220 2 C s 189 -3.605781 9 C s 185 3.368309 9 C s 72 -3.330421 3 C s 68 -2.730671 3 C s 40 -2.299207 2 C px 82 -2.295811 3 C dxx 286 2.138348 13 N s 118 1.968491 5 H s Vector 302 Occ=0.000000D+00 E= 3.975276D+00 MO Center= -5.6D-01, -1.9D-01, 7.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.402617 9 C s 140 -3.249251 6 C s 224 -3.200685 11 C s 43 -2.679925 2 C s 72 2.640835 3 C s 228 -2.184143 11 C s 39 1.793819 2 C s 68 -1.776002 3 C s 54 -1.494660 2 C dxy 44 1.370645 2 C px Vector 303 Occ=0.000000D+00 E= 3.982709D+00 MO Center= -1.2D+00, 2.1D+00, -4.3D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.856814 6 C s 68 2.605990 3 C s 286 -1.323940 13 N s 39 -1.137920 2 C s 344 0.989638 15 O s 185 0.969902 9 C s 189 -0.905613 9 C s 161 -0.850094 7 H py 118 -0.819963 5 H s 98 -0.763108 4 C px Vector 304 Occ=0.000000D+00 E= 3.994222D+00 MO Center= -9.9D-01, 4.5D-01, 7.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.391496 9 C s 224 -2.840709 11 C s 140 -2.772213 6 C s 72 1.770300 3 C s 43 -1.716251 2 C s 97 -1.303005 4 C s 228 -1.299192 11 C s 239 -1.269342 11 C dxy 41 1.092980 2 C py 10 1.082252 1 O s Vector 305 Occ=0.000000D+00 E= 4.005914D+00 MO Center= -6.7D-01, 9.0D-01, 7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.274063 9 C s 286 -2.473589 13 N s 72 2.181903 3 C s 43 -2.045877 2 C s 140 -1.900420 6 C s 10 -1.733727 1 O s 228 -1.568965 11 C s 224 -1.229526 11 C s 54 -1.159023 2 C dxy 185 1.109827 9 C s Vector 306 Occ=0.000000D+00 E= 4.038047D+00 MO Center= -3.2D-01, 8.6D-01, 4.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.698504 9 C s 43 -2.673207 2 C s 228 -2.652627 11 C s 72 2.279841 3 C s 185 1.975372 9 C s 140 -1.489716 6 C s 152 -1.424931 6 C dxz 68 -1.341909 3 C s 201 -1.306007 9 C dxz 64 1.294524 3 C s Vector 307 Occ=0.000000D+00 E= 4.051388D+00 MO Center= 5.1D-01, -2.4D-01, 9.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.589050 2 C s 68 -2.821715 3 C s 97 2.355285 4 C s 185 -2.285306 9 C s 64 1.938911 3 C s 371 -1.556408 17 H s 87 1.520757 3 C dzz 35 -1.421669 2 C s 54 -1.319312 2 C dxy 93 -1.300823 4 C s Vector 308 Occ=0.000000D+00 E= 4.061651D+00 MO Center= 3.5D-02, 1.2D+00, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.168091 6 C s 224 2.524528 11 C s 189 -2.494727 9 C s 225 -2.004578 11 C px 39 -1.687358 2 C s 242 -1.610831 11 C dyz 35 -1.376818 2 C s 200 1.356445 9 C dxy 41 -1.324005 2 C py 181 -1.316683 9 C s Vector 309 Occ=0.000000D+00 E= 4.090947D+00 MO Center= -3.0D-01, -9.8D-01, 8.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -2.852199 11 C s 39 2.653449 2 C s 228 2.390174 11 C s 282 2.290129 13 N s 43 2.154128 2 C s 68 -2.119642 3 C s 189 -2.057393 9 C s 72 -1.746904 3 C s 100 1.626031 4 C pz 41 1.349209 2 C py Vector 310 Occ=0.000000D+00 E= 4.141379D+00 MO Center= 1.1D+00, 1.7D+00, -2.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.073410 9 C s 189 -4.526538 9 C s 68 -3.621921 3 C s 43 3.262263 2 C s 72 -2.980478 3 C s 228 2.946461 11 C s 224 -2.624190 11 C s 181 -2.159686 9 C s 220 2.156713 11 C s 97 2.028146 4 C s Vector 311 Occ=0.000000D+00 E= 4.196788D+00 MO Center= -5.4D-01, 1.9D+00, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 7.675880 6 C s 185 -7.083767 9 C s 224 2.670322 11 C s 137 2.582735 6 C px 132 -2.436397 6 C s 181 2.418463 9 C s 186 1.923259 9 C px 204 1.638366 9 C dzz 138 -1.597583 6 C py 150 -1.521018 6 C dxx Vector 312 Occ=0.000000D+00 E= 4.226801D+00 MO Center= 6.6D-01, 1.5D-01, 9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -6.327026 3 C s 39 6.122748 2 C s 97 2.186559 4 C s 40 -1.712703 2 C px 362 1.536218 16 H s 140 -1.515605 6 C s 206 1.512780 10 H s 132 1.417512 6 C s 64 1.400314 3 C s 69 -1.338490 3 C px Vector 313 Occ=0.000000D+00 E= 4.257701D+00 MO Center= 1.6D+00, 1.2D+00, 2.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.537182 4 C s 225 -2.812794 11 C px 68 -2.730879 3 C s 253 2.642113 12 O s 239 -2.593730 11 C dxy 39 2.410999 2 C s 226 2.276168 11 C py 54 -2.127772 2 C dxy 82 2.097290 3 C dxx 185 -2.100172 9 C s Vector 314 Occ=0.000000D+00 E= 4.276089D+00 MO Center= 5.8D-01, 1.4D+00, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.884181 11 C s 185 -5.567343 9 C s 39 -5.111923 2 C s 68 4.672971 3 C s 186 -4.592954 9 C px 136 -3.846010 6 C s 187 3.333395 9 C py 97 -3.263505 4 C s 225 -3.127865 11 C px 140 3.102613 6 C s Vector 315 Occ=0.000000D+00 E= 4.299619D+00 MO Center= 1.1D+00, 4.4D-01, 5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.737961 9 C s 43 -2.572586 2 C s 55 -2.427070 2 C dxz 228 -2.436405 11 C s 54 2.375884 2 C dxy 185 2.186747 9 C s 72 2.120894 3 C s 136 -2.061097 6 C s 68 1.823305 3 C s 206 -1.636180 10 H s Vector 316 Occ=0.000000D+00 E= 4.320120D+00 MO Center= 4.6D-01, 9.2D-03, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 3.461796 11 C dxy 54 3.413506 2 C dxy 39 3.134469 2 C s 68 -3.091899 3 C s 97 2.875829 4 C s 181 2.321713 9 C s 240 -2.139907 11 C dxz 242 2.129877 11 C dyz 224 -1.651059 11 C s 204 1.541231 9 C dzz Vector 317 Occ=0.000000D+00 E= 4.355948D+00 MO Center= -9.5D-01, -1.3D+00, 1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.708330 4 C s 69 6.557617 3 C px 39 -5.295659 2 C s 40 4.788830 2 C px 100 3.970567 4 C pz 98 3.616939 4 C px 70 3.408995 3 C py 185 -3.141619 9 C s 225 -2.956437 11 C px 71 2.775440 3 C pz Vector 318 Occ=0.000000D+00 E= 4.398748D+00 MO Center= -7.7D-01, -7.5D-01, -7.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 4.158530 9 C s 189 3.292137 9 C s 136 -3.172256 6 C s 344 2.232697 15 O s 39 -2.132335 2 C s 72 2.074522 3 C s 43 -2.033629 2 C s 286 -1.868806 13 N s 287 1.834293 13 N px 279 1.701478 13 N px Vector 319 Occ=0.000000D+00 E= 4.474585D+00 MO Center= -7.4D-01, -8.3D-01, 2.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.236762 4 C s 39 -3.420482 2 C s 224 3.068651 11 C s 68 -2.884384 3 C s 116 -1.884502 4 C dzz 93 -1.802614 4 C s 282 -1.669783 13 N s 311 1.643193 14 O s 228 -1.612727 11 C s 220 -1.542693 11 C s Vector 320 Occ=0.000000D+00 E= 4.562855D+00 MO Center= -4.6D-01, 1.2D+00, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.233841 11 C s 157 2.969531 7 H s 167 2.823062 8 H s 220 -2.685438 11 C s 155 -2.525015 6 C dzz 185 2.201694 9 C s 136 -2.186721 6 C s 132 -2.144314 6 C s 97 -2.123368 4 C s 206 -2.053930 10 H s Vector 321 Occ=0.000000D+00 E= 4.659915D+00 MO Center= -3.3D-01, 5.6D-01, 2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.671940 3 C s 39 2.490856 2 C s 155 -1.697932 6 C dzz 167 1.672794 8 H s 157 1.663042 7 H s 181 1.633626 9 C s 140 -1.613325 6 C s 132 -1.456818 6 C s 40 1.449555 2 C px 253 1.379686 12 O s Vector 322 Occ=0.000000D+00 E= 4.794576D+00 MO Center= -1.1D+00, -8.1D-01, -5.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.609891 13 N s 118 2.638830 5 H s 286 -2.151746 13 N s 189 2.112417 9 C s 116 -1.994386 4 C dzz 93 -1.919528 4 C s 64 1.889075 3 C s 111 -1.826229 4 C dxx 315 1.795986 14 O s 43 -1.705537 2 C s Vector 323 Occ=0.000000D+00 E= 4.815128D+00 MO Center= -2.9D-01, 3.7D-01, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.698712 3 C pz 207 -1.554093 10 H s 224 1.556824 11 C s 140 1.485162 6 C s 372 -1.427376 17 H s 189 1.331717 9 C s 220 -1.291551 11 C s 192 -1.184571 9 C pz 315 -1.087324 14 O s 65 1.073260 3 C px Vector 324 Occ=0.000000D+00 E= 4.846820D+00 MO Center= -1.3D+00, -1.1D+00, -1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.894864 9 C s 189 1.471566 9 C s 118 -1.402424 5 H s 112 1.374749 4 C dxy 297 -1.315542 13 N dxy 291 1.282968 13 N dxy 228 -1.180348 11 C s 136 -1.069995 6 C s 43 -1.055454 2 C s 72 0.920030 3 C s Vector 325 Occ=0.000000D+00 E= 4.866260D+00 MO Center= -1.3D+00, -1.1D+00, -1.1D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.658140 9 C s 224 -2.355122 11 C s 294 1.654663 13 N dyz 68 -1.505043 3 C s 136 -1.426323 6 C s 300 -1.403858 13 N dyz 225 1.168694 11 C px 189 1.124852 9 C s 39 1.044945 2 C s 181 -0.935890 9 C s Vector 326 Occ=0.000000D+00 E= 4.972235D+00 MO Center= 1.9D-01, 4.8D-01, 4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 2.000090 9 C s 189 1.990983 9 C s 53 1.773776 2 C dxx 140 -1.779236 6 C s 64 -1.765455 3 C s 37 -1.596419 2 C py 82 -1.512958 3 C dxx 222 -1.510554 11 C py 65 -1.494990 3 C px 240 -1.476487 11 C dxz Vector 327 Occ=0.000000D+00 E= 5.025004D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 1.384231 15 O py 185 -1.161887 9 C s 334 -1.120335 15 O py 342 -0.945902 15 O py 288 -0.822854 13 N py 344 -0.798637 15 O s 224 0.692938 11 C s 315 0.652561 14 O s 337 -0.634742 15 O px 140 0.598361 6 C s Vector 328 Occ=0.000000D+00 E= 5.029035D+00 MO Center= -1.5D+00, -1.2D+00, -1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 3.673137 13 N s 189 -2.822808 9 C s 344 -2.795607 15 O s 72 -2.430631 3 C s 43 1.974533 2 C s 298 -1.562548 13 N dxz 228 1.450850 11 C s 104 1.286678 4 C pz 287 -1.137965 13 N px 339 1.066337 15 O pz Vector 329 Occ=0.000000D+00 E= 5.048732D+00 MO Center= 1.4D+00, 1.5D+00, 2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.946977 9 C s 228 -2.626021 11 C s 43 -2.516469 2 C s 72 2.206694 3 C s 231 1.689058 11 C pz 39 1.535536 2 C s 252 -1.245504 12 O pz 344 1.078466 15 O s 248 0.984480 12 O pz 256 0.986556 12 O pz Vector 330 Occ=0.000000D+00 E= 5.078207D+00 MO Center= -7.5D-01, -8.1D-01, -1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.944284 9 C s 140 -3.174721 6 C s 286 2.782978 13 N s 72 1.974930 3 C s 43 -1.894021 2 C s 344 -1.623510 15 O s 228 -1.597733 11 C s 185 -1.561845 9 C s 104 1.328198 4 C pz 74 1.220806 3 C py Vector 331 Occ=0.000000D+00 E= 5.088753D+00 MO Center= -1.7D-01, 1.7D+00, 4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.932827 9 C s 43 -3.273430 2 C s 72 3.188614 3 C s 228 -3.123205 11 C s 192 2.287622 9 C pz 143 -2.104345 6 C pz 206 1.762640 10 H s 191 -1.535568 9 C py 140 -1.477747 6 C s 204 -1.482843 9 C dzz Vector 332 Occ=0.000000D+00 E= 5.104908D+00 MO Center= -1.2D+00, -1.2D+00, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.395523 13 N s 97 -2.438346 4 C s 94 1.451303 4 C px 102 -1.375596 4 C px 68 1.345954 3 C s 100 1.282148 4 C pz 119 -1.263129 5 H s 286 1.185564 13 N s 185 1.116374 9 C s 75 -1.106890 3 C pz Vector 333 Occ=0.000000D+00 E= 5.170260D+00 MO Center= -4.6D-01, 1.6D+00, -4.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.651194 9 C s 72 2.972240 3 C s 43 -2.777111 2 C s 140 -2.743944 6 C s 228 -2.405740 11 C s 133 -2.172392 6 C px 182 -1.870216 9 C px 181 1.632489 9 C s 185 -1.567440 9 C s 184 1.413989 9 C pz Vector 334 Occ=0.000000D+00 E= 5.181603D+00 MO Center= -3.9D-01, -3.5D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 2.830526 14 O s 189 2.161727 9 C s 185 -2.034606 9 C s 286 -1.751086 13 N s 287 -1.678659 13 N px 140 -1.495334 6 C s 44 1.236358 2 C px 282 -1.216364 13 N s 72 1.200966 3 C s 289 1.054085 13 N pz Vector 335 Occ=0.000000D+00 E= 5.235913D+00 MO Center= 1.4D+00, -3.9D-01, 1.4D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.123221 9 C s 228 -3.936938 11 C s 43 -3.638537 2 C s 40 -3.374847 2 C px 68 -3.137616 3 C s 69 -3.003349 3 C px 41 -2.809711 2 C py 72 2.763773 3 C s 226 -2.115483 11 C py 239 1.966411 11 C dxy Vector 336 Occ=0.000000D+00 E= 5.253470D+00 MO Center= -1.1D+00, -1.1D+00, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.981268 13 N s 93 -3.073867 4 C s 189 2.936941 9 C s 286 -2.608285 13 N s 72 2.489836 3 C s 64 2.332290 3 C s 111 -2.340930 4 C dxx 43 -2.109001 2 C s 185 -1.826253 9 C s 40 1.803410 2 C px Vector 337 Occ=0.000000D+00 E= 5.476066D+00 MO Center= -1.2D+00, -1.0D+00, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 2.168700 13 N pz 118 -2.133014 5 H s 301 2.037687 13 N dzz 112 1.995904 4 C dxy 297 -1.923137 13 N dxy 100 1.806890 4 C pz 39 -1.658785 2 C s 96 1.523005 4 C pz 296 -1.448478 13 N dxx 111 1.398075 4 C dxx Vector 338 Occ=0.000000D+00 E= 5.533599D+00 MO Center= -1.4D+00, -1.2D+00, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 3.983158 13 N dxz 113 3.770958 4 C dxz 286 2.035541 13 N s 300 1.962220 13 N dyz 189 -1.813075 9 C s 115 1.605294 4 C dyz 292 -1.508540 13 N dxz 118 1.492692 5 H s 72 -1.453475 3 C s 116 1.388194 4 C dzz Vector 339 Occ=0.000000D+00 E= 5.563588D+00 MO Center= 1.9D+00, 2.6D-01, 1.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.767695 11 C s 39 1.755959 2 C s 140 1.163509 6 C s 10 -1.157217 1 O s 250 -1.121071 12 O px 286 -0.986427 13 N s 9 -0.933640 1 O pz 228 -0.898342 11 C s 226 0.853403 11 C py 7 -0.823920 1 O px Vector 340 Occ=0.000000D+00 E= 5.746565D+00 MO Center= 2.0D+00, 4.3D-01, 9.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.577063 11 C s 54 2.397151 2 C dxy 225 -2.264894 11 C px 39 -2.183926 2 C s 239 2.104317 11 C dxy 55 -1.950609 2 C dxz 41 -1.803611 2 C py 42 1.664046 2 C pz 226 -1.537851 11 C py 40 1.261564 2 C px Vector 341 Occ=0.000000D+00 E= 5.999538D+00 MO Center= 1.9D+00, -2.5D-01, 1.4D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.360120 9 C s 43 -2.333898 2 C s 72 2.254959 3 C s 228 -2.007887 11 C s 8 -1.654973 1 O py 361 -1.400306 16 H s 68 -1.379519 3 C s 140 -1.254141 6 C s 45 1.159767 2 C py 230 -1.054561 11 C py Vector 342 Occ=0.000000D+00 E= 6.166881D+00 MO Center= 2.1D+00, 9.6D-01, 5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.603618 2 C px 185 -2.030249 9 C s 41 1.912499 2 C py 68 1.849455 3 C s 140 1.724663 6 C s 225 -1.538615 11 C px 251 1.524020 12 O py 226 1.446292 11 C py 227 -1.387110 11 C pz 69 1.247569 3 C px Vector 343 Occ=0.000000D+00 E= 6.289535D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 -2.178135 13 N s 118 2.131959 5 H s 296 2.032314 13 N dxx 111 -1.751053 4 C dxx 278 1.706600 13 N s 112 -1.659964 4 C dxy 281 -1.445179 13 N pz 297 1.409949 13 N dxy 64 1.367958 3 C s 337 -1.299382 15 O px Vector 344 Occ=0.000000D+00 E= 6.408446D+00 MO Center= -1.3D+00, -1.1D+00, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 2.308554 13 N px 298 -2.044136 13 N dxz 315 -1.488919 14 O s 308 1.340415 14 O px 344 1.305403 15 O s 283 1.265847 13 N px 337 1.258926 15 O px 280 1.020160 13 N py 113 -1.003197 4 C dxz 327 1.000189 14 O dxz Vector 345 Occ=0.000000D+00 E= 6.741308D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 1.411344 15 O dyz 189 0.922967 9 C s 140 -0.789664 6 C s 350 -0.777840 15 O dxz 358 -0.696951 15 O dyz 351 -0.525864 15 O dyy 72 0.515142 3 C s 349 -0.461574 15 O dxy 39 0.440743 2 C s 356 0.390809 15 O dxz Vector 346 Occ=0.000000D+00 E= 6.839457D+00 MO Center= -1.1D+00, -9.6D-01, -1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -1.814729 13 N s 185 1.735656 9 C s 323 0.996775 14 O dyz 224 0.943627 11 C s 100 -0.893178 4 C pz 69 -0.837773 3 C px 344 0.822413 15 O s 320 0.803870 14 O dxy 41 -0.774340 2 C py 349 0.775213 15 O dxy Vector 347 Occ=0.000000D+00 E= 6.847156D+00 MO Center= -1.7D+00, -1.2D+00, -1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.685438 9 C s 68 -1.351499 3 C s 283 -1.301384 13 N px 100 1.284898 4 C pz 286 1.196142 13 N s 98 1.166450 4 C px 69 1.157251 3 C px 282 1.117460 13 N s 189 1.057704 9 C s 140 -1.043781 6 C s Vector 348 Occ=0.000000D+00 E= 6.863442D+00 MO Center= -4.4D-01, -6.1D-01, -1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.308874 9 C s 97 -2.245329 4 C s 189 2.215291 9 C s 286 1.841608 13 N s 224 -1.367974 11 C s 140 -1.331639 6 C s 315 -1.156303 14 O s 136 -1.082140 6 C s 43 -1.055564 2 C s 321 -1.057546 14 O dxz Vector 349 Occ=0.000000D+00 E= 6.908801D+00 MO Center= 2.2D+00, 1.3D+00, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 -0.978492 12 O dyz 40 0.950889 2 C px 140 -0.940354 6 C s 225 -0.917975 11 C px 185 -0.879319 9 C s 227 -0.881379 11 C pz 263 0.828600 12 O dxz 242 -0.760881 11 C dyz 253 0.743843 12 O s 69 0.733611 3 C px Vector 350 Occ=0.000000D+00 E= 6.930353D+00 MO Center= 2.0D+00, 2.6D-01, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.128632 1 O dxy 263 0.954969 12 O dxz 189 -0.806925 9 C s 97 0.779674 4 C s 43 0.738716 2 C s 228 0.741477 11 C s 25 -0.715674 1 O dxy 72 -0.718175 3 C s 265 0.703413 12 O dyz 269 -0.640375 12 O dxz Vector 351 Occ=0.000000D+00 E= 6.939500D+00 MO Center= -1.1D+00, -1.0D+00, -1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.232183 9 C s 228 -1.522031 11 C s 43 -1.503071 2 C s 72 1.359565 3 C s 185 1.264410 9 C s 136 -0.969558 6 C s 323 0.971558 14 O dyz 352 -0.778413 15 O dyz 349 -0.767279 15 O dxy 224 -0.738594 11 C s Vector 352 Occ=0.000000D+00 E= 6.947638D+00 MO Center= 1.9D+00, 2.2D-01, 9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.810402 11 C s 40 -1.310899 2 C px 68 -1.296476 3 C s 185 1.060064 9 C s 263 -0.932071 12 O dxz 22 -0.885423 1 O dyz 41 -0.829146 2 C py 39 -0.758503 2 C s 54 0.711902 2 C dxy 226 -0.709559 11 C py Vector 353 Occ=0.000000D+00 E= 6.976078D+00 MO Center= -1.1D+00, -9.7D-01, -1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.773475 9 C s 140 -1.329804 6 C s 224 -1.081969 11 C s 320 0.967466 14 O dxy 68 -0.951159 3 C s 189 0.873938 9 C s 349 -0.876032 15 O dxy 225 0.709211 11 C px 186 0.696918 9 C px 187 -0.655340 9 C py Vector 354 Occ=0.000000D+00 E= 7.045544D+00 MO Center= -1.1D-01, -8.3D-01, -3.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -1.097376 11 C s 68 1.039997 3 C s 40 0.822369 2 C px 41 0.775430 2 C py 283 -0.679426 13 N px 228 0.594068 11 C s 349 -0.567221 15 O dxy 18 -0.555394 1 O dxx 23 0.538805 1 O dzz 350 0.535276 15 O dxz Vector 355 Occ=0.000000D+00 E= 7.046688D+00 MO Center= 6.2D-01, -6.6D-01, 2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.013041 11 C s 41 -1.400314 2 C py 39 -1.115209 2 C s 42 0.859845 2 C pz 226 -0.830126 11 C py 97 -0.731038 4 C s 18 0.677719 1 O dxx 23 -0.625717 1 O dzz 185 0.617814 9 C s 263 0.576202 12 O dxz Vector 356 Occ=0.000000D+00 E= 7.113627D+00 MO Center= 1.9D+00, -2.0D-01, 1.3D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.183717 1 O s 185 1.941931 9 C s 97 -1.663824 4 C s 253 1.378154 12 O s 226 -1.195450 11 C py 22 -1.168901 1 O dyz 20 -1.121716 1 O dxz 361 -1.044630 16 H s 54 1.023271 2 C dxy 26 0.913543 1 O dxz Vector 357 Occ=0.000000D+00 E= 7.169554D+00 MO Center= -1.2D+00, -1.0D+00, -1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.336650 3 C s 97 -1.774564 4 C s 285 1.756626 13 N pz 286 1.765403 13 N s 282 1.699922 13 N s 228 -1.242914 11 C s 185 -1.051904 9 C s 350 1.053668 15 O dxz 189 1.036658 9 C s 43 -1.010004 2 C s Vector 358 Occ=0.000000D+00 E= 7.250686D+00 MO Center= 2.3D+00, 8.9D-01, 6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.492982 12 O s 39 -2.528127 2 C s 228 2.264930 11 C s 239 -2.038745 11 C dxy 43 1.806906 2 C s 381 -1.716076 18 H s 140 -1.606882 6 C s 54 -1.596131 2 C dxy 254 -1.590270 12 O px 189 -1.340446 9 C s Vector 359 Occ=0.000000D+00 E= 7.299332D+00 MO Center= 2.1D+00, 3.3D-01, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.364023 1 O s 253 2.788954 12 O s 185 -1.309816 9 C s 55 -1.177420 2 C dxz 262 -1.175816 12 O dxy 268 1.164511 12 O dxy 220 -1.151783 11 C s 225 -1.100245 11 C px 35 -0.972922 2 C s 254 -0.971980 12 O px Vector 360 Occ=0.000000D+00 E= 7.381885D+00 MO Center= 1.5D-01, -4.3D-01, -7.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.213873 14 O s 253 -2.562959 12 O s 10 2.402276 1 O s 286 2.108607 13 N s 285 1.730183 13 N pz 340 1.713636 15 O s 312 -1.413691 14 O px 68 -1.356463 3 C s 278 -1.112156 13 N s 100 1.044512 4 C pz Vector 361 Occ=0.000000D+00 E= 7.405177D+00 MO Center= -1.1D+00, -9.4D-01, -1.0D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.637449 15 O s 286 2.858425 13 N s 185 -2.617245 9 C s 253 2.532984 12 O s 283 2.522250 13 N px 68 2.112945 3 C s 97 -2.105668 4 C s 10 -2.068767 1 O s 39 -1.973064 2 C s 224 1.842416 11 C s Vector 362 Occ=0.000000D+00 E= 7.420624D+00 MO Center= 4.5D-01, -4.0D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.070233 14 O s 10 -3.452735 1 O s 253 2.941757 12 O s 283 -2.859905 13 N px 39 -2.685668 2 C s 340 -2.093144 15 O s 40 1.735894 2 C px 140 -1.693264 6 C s 312 -1.450308 14 O px 98 1.394713 4 C px Vector 363 Occ=0.000000D+00 E= 7.472715D+00 MO Center= 2.2D+00, 5.0D-01, 9.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 2.736633 11 C s 43 2.485321 2 C s 189 -2.238987 9 C s 72 -1.761572 3 C s 381 -1.599030 18 H s 230 1.389121 11 C py 255 1.278851 12 O py 361 -1.262966 16 H s 257 -1.121647 12 O s 140 -1.088234 6 C s Vector 364 Occ=0.000000D+00 E= 7.502461D+00 MO Center= 2.1D+00, 2.9D-01, 1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.062132 11 C px 40 -2.859970 2 C px 10 2.729093 1 O s 68 -2.513901 3 C s 253 -2.317775 12 O s 185 2.164512 9 C s 254 1.653788 12 O px 35 -1.624895 2 C s 255 1.497677 12 O py 220 1.465465 11 C s Vector 365 Occ=0.000000D+00 E= 8.646137D+00 MO Center= 2.3D-01, -3.0D-01, 7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.939219 9 C s 140 -4.686820 6 C s 64 -3.725128 3 C s 35 -3.687670 2 C s 68 -3.603985 3 C s 224 -3.424743 11 C s 72 3.253304 3 C s 43 -3.157235 2 C s 220 -2.958391 11 C s 39 -2.847941 2 C s Vector 366 Occ=0.000000D+00 E= 8.661641D+00 MO Center= -3.9D-01, 9.0D-01, 1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.723661 9 C s 132 -4.115664 6 C s 185 -3.455620 9 C s 181 -3.091709 9 C s 97 2.994447 4 C s 136 -2.996862 6 C s 72 2.897089 3 C s 140 -2.776739 6 C s 93 2.730358 4 C s 43 -2.703971 2 C s Vector 367 Occ=0.000000D+00 E= 8.689234D+00 MO Center= -4.7D-02, 6.9D-01, 3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.138596 9 C s 185 -4.151329 9 C s 132 -3.490205 6 C s 140 -3.460147 6 C s 224 3.475404 11 C s 43 -3.041574 2 C s 72 2.876940 3 C s 220 2.808455 11 C s 68 -2.752705 3 C s 97 -2.720171 4 C s Vector 368 Occ=0.000000D+00 E= 8.889759D+00 MO Center= 1.3D-01, 1.1D-01, 4.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.983001 4 C s 224 -4.971794 11 C s 39 4.917921 2 C s 136 3.089619 6 C s 220 -3.004694 11 C s 68 2.753037 3 C s 35 2.720330 2 C s 93 -2.690020 4 C s 64 2.235749 3 C s 185 -2.188898 9 C s Vector 369 Occ=0.000000D+00 E= 8.942185D+00 MO Center= -5.3D-01, 9.0D-01, 1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 -6.008317 9 C s 136 5.564072 6 C s 97 4.907946 4 C s 68 -4.115601 3 C s 181 -3.590380 9 C s 132 3.265860 6 C s 93 2.452550 4 C s 64 -2.250077 3 C s 193 1.888760 9 C dxx 196 1.879599 9 C dyy Vector 370 Occ=0.000000D+00 E= 9.011902D+00 MO Center= 2.2D-01, 1.7D-01, 5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.390658 2 C s 224 -6.182975 11 C s 68 -5.916688 3 C s 97 4.577035 4 C s 185 4.050487 9 C s 35 2.798288 2 C s 136 -2.652632 6 C s 64 -2.429231 3 C s 220 -2.363431 11 C s 181 2.103247 9 C s Vector 371 Occ=0.000000D+00 E= 1.272151D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.183558 13 N s 278 6.784328 13 N s 293 -3.243907 13 N dyy 290 -3.222353 13 N dxx 295 -3.237357 13 N dzz 296 -2.686330 13 N dxx 299 -2.686151 13 N dyy 301 -2.683082 13 N dzz 274 -1.857113 13 N s 185 -0.698045 9 C s Vector 372 Occ=0.000000D+00 E= 1.775262D+01 MO Center= 2.2D+00, 8.2D-01, 7.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 6.517190 12 O s 253 5.332644 12 O s 6 4.093770 1 O s 10 2.943939 1 O s 261 -2.810617 12 O dxx 266 -2.799500 12 O dzz 264 -2.784331 12 O dyy 257 -2.644369 12 O s 140 -2.338339 6 C s 270 -2.312966 12 O dyy Vector 373 Occ=0.000000D+00 E= 1.780190D+01 MO Center= -9.6D-01, -9.2D-01, -1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.287690 13 N s 336 5.265822 15 O s 340 5.051606 15 O s 344 -4.563444 15 O s 307 4.540445 14 O s 311 4.143957 14 O s 315 -2.967274 14 O s 348 -2.313914 15 O dxx 351 -2.309343 15 O dyy 353 -2.308635 15 O dzz Vector 374 Occ=0.000000D+00 E= 1.781436D+01 MO Center= 1.5D+00, -3.1D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.060426 1 O s 10 5.625707 1 O s 253 -3.627292 12 O s 249 -3.412745 12 O s 18 -2.659775 1 O dxx 23 -2.665050 1 O dzz 21 -2.645651 1 O dyy 14 -2.556513 1 O s 336 -2.379765 15 O s 39 2.295658 2 C s Vector 375 Occ=0.000000D+00 E= 1.800176D+01 MO Center= -1.2D+00, -1.0D+00, -1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.484111 15 O s 315 -6.303847 14 O s 311 6.238403 14 O s 307 5.602467 14 O s 340 -5.436008 15 O s 336 -4.775867 15 O s 287 4.207723 13 N px 319 -2.516728 14 O dxx 322 -2.518015 14 O dyy 324 -2.519649 14 O dzz Vector 376 Occ=0.000000D+00 E= 3.499787D+01 MO Center= -7.3D-01, 1.7D+00, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -6.560196 9 C s 136 6.215789 6 C s 132 5.146766 6 C s 43 4.052411 2 C s 72 -3.967568 3 C s 128 -3.683498 6 C s 228 3.492534 11 C s 185 3.416457 9 C s 97 -2.851305 4 C s 140 2.779201 6 C s Vector 377 Occ=0.000000D+00 E= 3.541552D+01 MO Center= -3.7D-01, -4.6D-01, 5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.039475 9 C s 140 -7.205636 6 C s 72 4.981963 3 C s 97 -4.976836 4 C s 68 -4.896708 3 C s 43 -4.727885 2 C s 185 -4.243188 9 C s 64 -3.704684 3 C s 228 -3.421542 11 C s 93 -3.247317 4 C s Vector 378 Occ=0.000000D+00 E= 3.560170D+01 MO Center= 6.9D-01, 2.3D-01, 5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.937513 11 C s 39 4.072830 2 C s 35 3.837228 2 C s 220 3.842850 11 C s 216 -3.001121 11 C s 185 -2.903150 9 C s 31 -2.803750 2 C s 97 -2.593138 4 C s 243 -2.081971 11 C dzz 241 -2.038048 11 C dyy Vector 379 Occ=0.000000D+00 E= 3.594036D+01 MO Center= -4.3D-01, 8.2D-01, 3.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.912756 9 C s 97 -5.736201 4 C s 136 -5.756657 6 C s 181 3.710564 9 C s 68 3.299899 3 C s 177 -3.035769 9 C s 93 -2.755598 4 C s 224 -2.536066 11 C s 132 -2.372824 6 C s 89 2.317455 4 C s Vector 380 Occ=0.000000D+00 E= 3.630505D+01 MO Center= -4.6D-01, -1.4D-01, 4.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.245847 3 C s 97 -6.661642 4 C s 185 -4.828586 9 C s 64 4.370027 3 C s 136 3.731690 6 C s 181 -3.471329 9 C s 60 -3.100927 3 C s 228 2.874610 11 C s 93 -2.719472 4 C s 43 2.448826 2 C s Vector 381 Occ=0.000000D+00 E= 3.653961D+01 MO Center= 9.3D-01, 3.3D-01, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.336449 2 C s 224 -7.980395 11 C s 220 -4.167590 11 C s 35 4.126860 2 C s 68 -3.249667 3 C s 31 -3.219555 2 C s 216 3.216313 11 C s 238 2.423011 11 C dxx 53 -2.399840 2 C dxx 58 -2.165186 2 C dzz Vector 382 Occ=0.000000D+00 E= 5.103954D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 8.406254 13 N s 278 5.399944 13 N s 274 -4.507835 13 N s 301 -2.871099 13 N dzz 299 -2.823770 13 N dyy 296 -2.724172 13 N dxx 273 2.650479 13 N s 293 -2.661529 13 N dyy 290 -2.629770 13 N dxx 295 -2.641256 13 N dzz Vector 383 Occ=0.000000D+00 E= 6.736093D+01 MO Center= 2.0D+00, 4.8D-01, 7.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.500632 12 O s 249 3.992311 12 O s 10 3.706132 1 O s 6 3.400269 1 O s 245 -3.223616 12 O s 2 -2.723870 1 O s 257 -2.516479 12 O s 140 -2.440582 6 C s 14 -2.006481 1 O s 244 2.008257 12 O s Vector 384 Occ=0.000000D+00 E= 6.755027D+01 MO Center= -1.5D+00, -1.1D+00, -1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 7.295894 13 N s 340 5.841236 15 O s 344 -5.631847 15 O s 336 4.104703 15 O s 311 4.066744 14 O s 332 -3.454892 15 O s 307 3.028723 14 O s 315 -2.926632 14 O s 303 -2.554579 14 O s 331 2.148733 15 O s Vector 385 Occ=0.000000D+00 E= 6.779391D+01 MO Center= 2.1D+00, 1.8D-01, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.639457 1 O s 253 -5.043328 12 O s 6 4.009429 1 O s 2 -3.376787 1 O s 249 -3.267907 12 O s 14 -2.814257 1 O s 245 2.802495 12 O s 39 2.680260 2 C s 257 2.239129 12 O s 1 2.093976 1 O s Vector 386 Occ=0.000000D+00 E= 6.827404D+01 MO Center= -1.0D+00, -9.4D-01, -1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.208595 14 O s 344 7.072666 15 O s 311 6.595476 14 O s 340 -5.396477 15 O s 287 4.759441 13 N px 307 3.974088 14 O s 303 -3.420827 14 O s 336 -3.128718 15 O s 332 2.708326 15 O s 288 2.237981 13 N py center of mass -------------- x = 0.00708715 y = -0.05257129 z = -0.04401859 moments of inertia (a.u.) ------------------ 1733.921934066135 -467.800147491770 -611.365075842175 -467.800147491770 2000.072042631086 -133.500776018558 -611.365075842175 -133.500776018558 2210.500786737234 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -41.000000 -41.000000 82.000000 1 1 0 0 0.220191 0.104273 0.104273 0.011644 1 0 1 0 0.618117 0.307191 0.307191 0.003735 1 0 0 1 1.055381 0.529085 0.529085 -0.002790 2 2 0 0 -51.302603 -352.152094 -352.152094 653.001585 2 1 1 0 -2.153741 -118.500758 -118.500758 234.847776 2 1 0 1 -6.894222 -156.169394 -156.169394 305.444565 2 0 2 0 -39.453265 -289.267145 -289.267145 539.081024 2 0 1 1 -6.739368 -29.615931 -29.615931 52.492494 2 0 0 2 -52.796880 -227.058824 -227.058824 401.320768 Saving state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116659.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 1423.8 date: Tue Feb 16 01:45:49 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35180E-06 Largest S eigenvalue : 8.03007E-06 Time after variat. SCF: 1428.2 Time prior to 1st pass: 1428.2 Total DFT energy = -588.527272027803 One electron energy = -2020.616987665016 Coulomb energy = 894.513450663474 Exchange-Corr. energy = -76.370992909756 Nuclear repulsion energy = 613.947257883496 Numeric. integr. density = 81.999989752179 Total iterative time = 102.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.629195 -1.263912 3.474946 0.002386 -0.001385 0.001189 2 C 1.707071 -0.394780 1.905678 0.000000 0.000000 0.000000 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 1574.2 date: Tue Feb 16 01:48:19 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34161E-06 Largest S eigenvalue : 8.04629E-06 Time after variat. SCF: 1578.6 Time prior to 1st pass: 1578.6 Total DFT energy = -588.527271555215 One electron energy = -2021.059556290546 Coulomb energy = 894.733588873214 Exchange-Corr. energy = -76.372941552678 Nuclear repulsion energy = 614.171637414795 Numeric. integr. density = 81.999991217907 Total iterative time = 102.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.609195 -1.263912 3.474946 -0.002499 0.001192 -0.001500 2 C 1.707071 -0.394780 1.905678 0.000000 0.000000 0.000000 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 1724.1 date: Tue Feb 16 01:50:49 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34459E-06 Largest S eigenvalue : 8.03107E-06 Time after variat. SCF: 1728.4 Time prior to 1st pass: 1728.5 Total DFT energy = -588.527253991528 One electron energy = -2020.937649053139 Coulomb energy = 894.678719112271 Exchange-Corr. energy = -76.371571990559 Nuclear repulsion energy = 614.103247939899 Numeric. integr. density = 81.999990087639 Total iterative time = 99.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.253912 3.474946 -0.001298 0.005816 0.000149 2 C 1.707071 -0.394780 1.905678 0.000000 0.000000 0.000000 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 1872.2 date: Tue Feb 16 01:53:17 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34877E-06 Largest S eigenvalue : 8.04518E-06 Time after variat. SCF: 1876.5 Time prior to 1st pass: 1876.6 Total DFT energy = -588.527250943667 One electron energy = -2020.738930095535 Coulomb energy = 894.568427957901 Exchange-Corr. energy = -76.372365217233 Nuclear repulsion energy = 614.015616411200 Numeric. integr. density = 81.999990881422 Total iterative time = 100.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.273912 3.474946 0.001272 -0.006228 -0.000475 2 C 1.707071 -0.394780 1.905678 0.000000 0.000000 0.000000 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 2019.4 date: Tue Feb 16 01:55:44 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34381E-06 Largest S eigenvalue : 8.02208E-06 Time after variat. SCF: 2023.8 Time prior to 1st pass: 2023.8 Total DFT energy = -588.527276498730 One electron energy = -2020.608596565848 Coulomb energy = 894.508554831459 Exchange-Corr. energy = -76.370560391612 Nuclear repulsion energy = 613.943325627271 Numeric. integr. density = 81.999990632530 Total iterative time = 98.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.484946 0.001294 0.000214 0.001604 2 C 1.707071 -0.394780 1.905678 0.000000 0.000000 0.000000 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 2165.3 date: Tue Feb 16 01:58:10 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34970E-06 Largest S eigenvalue : 8.05403E-06 Time after variat. SCF: 2169.6 Time prior to 1st pass: 2169.7 Total DFT energy = -588.527273959152 One electron energy = -2021.067615148697 Coulomb energy = 894.738345589405 Exchange-Corr. energy = -76.373367087101 Nuclear repulsion energy = 614.175362687241 Numeric. integr. density = 81.999990311542 Total iterative time = 97.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.464946 -0.001392 -0.000412 -0.001876 2 C 1.707071 -0.394780 1.905678 0.000000 0.000000 0.000000 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 2311.8 date: Tue Feb 16 02:00:37 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35795E-06 Largest S eigenvalue : 8.07530E-06 Time after variat. SCF: 2316.2 Time prior to 1st pass: 2316.2 Total DFT energy = -588.527260226142 One electron energy = -2020.822168464731 Coulomb energy = 894.616762503620 Exchange-Corr. energy = -76.372446893407 Nuclear repulsion energy = 614.050592628377 Numeric. integr. density = 81.999989911743 Total iterative time = 163.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.001707 0.000465 -0.000980 2 C 1.717071 -0.394780 1.905678 0.005020 0.001367 0.000946 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 2540.1 date: Tue Feb 16 02:04:25 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.33314E-06 Largest S eigenvalue : 8.00229E-06 Time after variat. SCF: 2544.5 Time prior to 1st pass: 2544.5 Total DFT energy = -588.527257418511 One electron energy = -2020.854919371537 Coulomb energy = 894.630687413796 Exchange-Corr. energy = -76.371457667508 Nuclear repulsion energy = 614.068432206738 Numeric. integr. density = 81.999991031268 Total iterative time = 165.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.001614 -0.000680 0.000673 2 C 1.697071 -0.394780 1.905678 -0.005317 -0.000980 -0.000346 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 2768.5 date: Tue Feb 16 02:08:14 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35762E-06 Largest S eigenvalue : 8.02396E-06 Time after variat. SCF: 2772.9 Time prior to 1st pass: 2773.0 Total DFT energy = -588.527253014577 One electron energy = -2020.878963018574 Coulomb energy = 894.643943398991 Exchange-Corr. energy = -76.372581377345 Nuclear repulsion energy = 614.080347982351 Numeric. integr. density = 81.999989451748 Total iterative time = 167.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000266 -0.001108 0.000156 2 C 1.707071 -0.384780 1.905678 0.001046 0.006118 -0.002328 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 3001.8 date: Tue Feb 16 02:12:07 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.32819E-06 Largest S eigenvalue : 8.05559E-06 Time after variat. SCF: 3006.3 Time prior to 1st pass: 3006.3 Total DFT energy = -588.527257777597 One electron energy = -2020.798428660412 Coulomb energy = 894.604017492469 Exchange-Corr. energy = -76.371362860569 Nuclear repulsion energy = 614.038516250914 Numeric. integr. density = 81.999991531965 Total iterative time = 166.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000334 0.000876 -0.000439 2 C 1.707071 -0.404780 1.905678 -0.001305 -0.005593 0.002840 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 3235.6 date: Tue Feb 16 02:16:01 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.39917E-06 Largest S eigenvalue : 7.98068E-06 Time after variat. SCF: 3240.0 Time prior to 1st pass: 3240.1 Total DFT energy = -588.527264185594 One electron energy = -2020.781567489035 Coulomb energy = 894.595395492216 Exchange-Corr. energy = -76.371979241334 Nuclear repulsion energy = 614.030887052559 Numeric. integr. density = 81.999990583584 Total iterative time = 164.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.001016 0.000390 -0.001379 2 C 1.707071 -0.394780 1.915678 0.000528 -0.002344 0.003818 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 3464.6 date: Tue Feb 16 02:19:50 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.29375E-06 Largest S eigenvalue : 8.09916E-06 Time after variat. SCF: 3469.2 Time prior to 1st pass: 3469.2 Total DFT energy = -588.527269769064 One electron energy = -2020.895444485499 Coulomb energy = 894.652436700258 Exchange-Corr. energy = -76.371933814971 Nuclear repulsion energy = 614.087671831147 Numeric. integr. density = 81.999990337614 Total iterative time = 166.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000928 -0.000607 0.001091 2 C 1.707071 -0.394780 1.895678 -0.000760 0.002807 -0.003246 3 C -0.634356 -1.783429 2.112447 0.000000 0.000000 0.000000 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 3698.1 date: Tue Feb 16 02:23:43 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.30821E-06 Largest S eigenvalue : 8.11567E-06 Time after variat. SCF: 3702.4 Time prior to 1st pass: 3702.5 Total DFT energy = -588.527252091021 One electron energy = -2020.887777032920 Coulomb energy = 894.648948074463 Exchange-Corr. energy = -76.371615240255 Nuclear repulsion energy = 614.083192107691 Numeric. integr. density = 81.999990020046 Total iterative time = 99.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000525 -0.000252 -0.000306 2 C 1.707071 -0.394780 1.905678 -0.002061 -0.000358 0.000210 3 C -0.624356 -1.783429 2.112447 0.005991 0.001974 0.001277 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 3874.3 date: Tue Feb 16 02:26:39 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.38464E-06 Largest S eigenvalue : 7.96336E-06 Time after variat. SCF: 3878.8 Time prior to 1st pass: 3878.9 Total DFT energy = -588.527253855011 One electron energy = -2020.789153117227 Coulomb energy = 894.598291549619 Exchange-Corr. energy = -76.372321055441 Nuclear repulsion energy = 614.035928768038 Numeric. integr. density = 81.999990924063 Total iterative time = 99.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000452 0.000017 0.000022 2 C 1.707071 -0.394780 1.905678 0.001738 0.000769 0.000349 3 C -0.644356 -1.783429 2.112447 -0.005777 -0.002359 -0.001720 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 4055.6 date: Tue Feb 16 02:29:41 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.30857E-06 Largest S eigenvalue : 8.12768E-06 Time after variat. SCF: 4060.0 Time prior to 1st pass: 4060.0 Total DFT energy = -588.527270850506 One electron energy = -2020.921159843121 Coulomb energy = 894.664726359047 Exchange-Corr. energy = -76.371596317809 Nuclear repulsion energy = 614.100758951377 Numeric. integr. density = 81.999989032999 Total iterative time = 100.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000058 -0.000098 -0.000137 2 C 1.707071 -0.394780 1.905678 -0.001016 -0.000914 0.000408 3 C -0.634356 -1.773429 2.112447 0.002278 0.002794 -0.000775 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 4232.4 date: Tue Feb 16 02:32:37 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.38183E-06 Largest S eigenvalue : 7.96015E-06 Time after variat. SCF: 4236.8 Time prior to 1st pass: 4236.9 Total DFT energy = -588.527266550225 One electron energy = -2020.754615205303 Coulomb energy = 894.581902205191 Exchange-Corr. energy = -76.372299564991 Nuclear repulsion energy = 614.017746014879 Numeric. integr. density = 81.999991798707 Total iterative time = 97.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000125 -0.000137 -0.000142 2 C 1.707071 -0.394780 1.905678 0.000724 0.001364 0.000141 3 C -0.634356 -1.793429 2.112447 -0.002064 -0.003179 0.000400 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 4405.4 date: Tue Feb 16 02:35:30 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35796E-06 Largest S eigenvalue : 8.23334E-06 Time after variat. SCF: 4409.8 Time prior to 1st pass: 4409.9 Total DFT energy = -588.527253030386 One electron energy = -2020.686346746282 Coulomb energy = 894.547465235645 Exchange-Corr. energy = -76.371147372403 Nuclear repulsion energy = 613.982775852653 Numeric. integr. density = 81.999990490804 Total iterative time = 98.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000352 -0.000191 -0.000168 2 C 1.707071 -0.394780 1.905678 0.000108 0.000591 -0.000646 3 C -0.634356 -1.783429 2.122447 0.001618 -0.000791 0.006177 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 4581.9 date: Tue Feb 16 02:38:27 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.33500E-06 Largest S eigenvalue : 7.84834E-06 Time after variat. SCF: 4586.5 Time prior to 1st pass: 4586.6 Total DFT energy = -588.527249506150 One electron energy = -2020.989948322303 Coulomb energy = 894.699423172132 Exchange-Corr. energy = -76.372770619181 Nuclear repulsion energy = 614.136046263202 Numeric. integr. density = 81.999990469580 Total iterative time = 97.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000289 -0.000042 -0.000106 2 C 1.707071 -0.394780 1.905678 -0.000375 -0.000134 0.001192 3 C -0.634356 -1.783429 2.102447 -0.001503 0.000315 -0.006496 4 C -2.462634 -2.513832 0.502237 0.000000 0.000000 0.000000 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 4757.6 date: Tue Feb 16 02:41:23 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34583E-06 Largest S eigenvalue : 7.88370E-06 Time after variat. SCF: 4762.0 Time prior to 1st pass: 4762.1 Total DFT energy = -588.527252623905 One electron energy = -2020.968729644188 Coulomb energy = 894.689302257279 Exchange-Corr. energy = -76.372738433510 Nuclear repulsion energy = 614.124913196514 Numeric. integr. density = 81.999989920011 Total iterative time = 163.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000040 -0.000098 -0.000134 2 C 1.707071 -0.394780 1.905678 -0.000422 -0.000089 0.000220 3 C -0.634356 -1.783429 2.112447 -0.002763 -0.001196 -0.001924 4 C -2.452634 -2.513832 0.502237 0.006465 0.003008 0.001160 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 4 xyz: 1(-) wall time: 5003.2 date: Tue Feb 16 02:45:28 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34774E-06 Largest S eigenvalue : 8.19743E-06 Time after variat. SCF: 5007.5 Time prior to 1st pass: 5007.6 Total DFT energy = -588.527251135492 One electron energy = -2020.707808886602 Coulomb energy = 894.557853649934 Exchange-Corr. energy = -76.371172445109 Nuclear repulsion energy = 613.993876546286 Numeric. integr. density = 81.999990998400 Total iterative time = 163.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000018 -0.000135 -0.000138 2 C 1.707071 -0.394780 1.905678 0.000145 0.000535 0.000335 3 C -0.634356 -1.783429 2.112447 0.002901 0.000756 0.001484 4 C -2.472634 -2.513832 0.502237 -0.006654 -0.002806 -0.000893 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 4 xyz: 2(+) wall time: 5255.6 date: Tue Feb 16 02:49:41 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34752E-06 Largest S eigenvalue : 7.93265E-06 Time after variat. SCF: 5259.9 Time prior to 1st pass: 5260.0 Total DFT energy = -588.527269104135 One electron energy = -2020.952759599224 Coulomb energy = 894.680351746332 Exchange-Corr. energy = -76.372333613905 Nuclear repulsion energy = 614.117472362663 Numeric. integr. density = 81.999991704389 Total iterative time = 97.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000073 -0.000104 -0.000141 2 C 1.707071 -0.394780 1.905678 -0.000242 0.000253 0.000177 3 C -0.634356 -1.783429 2.112447 -0.000986 -0.001175 -0.000790 4 C -2.462634 -2.503832 0.502237 0.002796 0.002876 -0.000065 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 4 xyz: 2(-) wall time: 5438.7 date: Tue Feb 16 02:52:44 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34420E-06 Largest S eigenvalue : 8.15258E-06 Time after variat. SCF: 5443.1 Time prior to 1st pass: 5443.1 Total DFT energy = -588.527271520127 One electron energy = -2020.722791013870 Coulomb energy = 894.566205587055 Exchange-Corr. energy = -76.371565322449 Nuclear repulsion energy = 614.000879229137 Numeric. integr. density = 81.999989300117 Total iterative time = 98.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000011 -0.000131 -0.000135 2 C 1.707071 -0.394780 1.905678 -0.000040 0.000200 0.000368 3 C -0.634356 -1.783429 2.112447 0.001178 0.000775 0.000412 4 C -2.462634 -2.523832 0.502237 -0.002998 -0.002654 0.000263 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 4 xyz: 3(+) wall time: 5618.2 date: Tue Feb 16 02:55:43 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.33099E-06 Largest S eigenvalue : 7.89915E-06 Time after variat. SCF: 5622.6 Time prior to 1st pass: 5622.7 Total DFT energy = -588.527252560612 One electron energy = -2020.745273407224 Coulomb energy = 894.581080572989 Exchange-Corr. energy = -76.372293752492 Nuclear repulsion energy = 614.009234026115 Numeric. integr. density = 81.999991201775 Total iterative time = 97.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000034 -0.000065 -0.000134 2 C 1.707071 -0.394780 1.905678 -0.000321 -0.000064 0.000476 3 C -0.634356 -1.783429 2.112447 -0.001217 -0.000550 -0.002481 4 C -2.462634 -2.513832 0.512237 0.000961 -0.000039 0.005529 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 4 xyz: 3(-) wall time: 5803.4 date: Tue Feb 16 02:58:48 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.36223E-06 Largest S eigenvalue : 8.17918E-06 Time after variat. SCF: 5807.8 Time prior to 1st pass: 5807.9 Total DFT energy = -588.527258110901 One electron energy = -2020.936998022865 Coulomb energy = 894.671571292037 Exchange-Corr. energy = -76.371903981587 Nuclear repulsion energy = 614.110072601515 Numeric. integr. density = 81.999989720050 Total iterative time = 164.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000055 -0.000171 -0.000164 2 C 1.707071 -0.394780 1.905678 0.000048 0.000493 0.000073 3 C -0.634356 -1.783429 2.112447 0.001463 0.000170 0.002153 4 C -2.462634 -2.513832 0.492237 -0.001101 0.000309 -0.005390 5 H -4.079771 -3.570977 1.138667 0.000000 0.000000 0.000000 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 5 xyz: 1(+) wall time: 6059.6 date: Tue Feb 16 03:03:05 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34643E-06 Largest S eigenvalue : 8.04725E-06 Time after variat. SCF: 6064.1 Time prior to 1st pass: 6064.2 Total DFT energy = -588.527271360214 One electron energy = -2020.881231555708 Coulomb energy = 894.645993680855 Exchange-Corr. energy = -76.373674893755 Nuclear repulsion energy = 614.081641408395 Numeric. integr. density = 81.999990423079 Total iterative time = 99.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000026 -0.000115 -0.000137 2 C 1.707071 -0.394780 1.905678 -0.000104 0.000172 0.000288 3 C -0.634356 -1.783429 2.112447 -0.000056 -0.000318 -0.000150 4 C -2.462634 -2.513832 0.502237 -0.002480 -0.001253 0.000833 5 H -4.069771 -3.570977 1.138667 0.002477 0.001440 -0.000768 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 5 xyz: 1(-) wall time: 6244.2 date: Tue Feb 16 03:06:09 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34706E-06 Largest S eigenvalue : 8.02912E-06 Time after variat. SCF: 6248.6 Time prior to 1st pass: 6248.7 Total DFT energy = -588.527271231629 One electron energy = -2020.795496975036 Coulomb energy = 894.601230481901 Exchange-Corr. energy = -76.370245028145 Nuclear repulsion energy = 614.037240289652 Numeric. integr. density = 81.999990501659 Total iterative time = 98.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000035 -0.000118 -0.000137 2 C 1.707071 -0.394780 1.905678 -0.000169 0.000277 0.000269 3 C -0.634356 -1.783429 2.112447 0.000235 -0.000097 -0.000237 4 C -2.462634 -2.513832 0.502237 0.002246 0.001433 -0.000627 5 H -4.089771 -3.570977 1.138667 -0.002455 -0.001435 0.000707 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 5 xyz: 2(+) wall time: 6432.2 date: Tue Feb 16 03:09:17 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34658E-06 Largest S eigenvalue : 8.04071E-06 Time after variat. SCF: 6436.7 Time prior to 1st pass: 6436.7 Total DFT energy = -588.527278464362 One electron energy = -2020.870337281918 Coulomb energy = 894.640364689335 Exchange-Corr. energy = -76.373081968737 Nuclear repulsion energy = 614.075776096959 Numeric. integr. density = 81.999990338348 Total iterative time = 98.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000044 -0.000120 -0.000138 2 C 1.707071 -0.394780 1.905678 -0.000143 0.000301 0.000307 3 C -0.634356 -1.783429 2.112447 -0.000001 -0.000243 -0.000187 4 C -2.462634 -2.513832 0.502237 -0.001424 -0.001063 0.000637 5 H -4.079771 -3.560977 1.138667 0.001440 0.001149 -0.000577 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 5 xyz: 2(-) wall time: 6613.9 date: Tue Feb 16 03:12:19 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34689E-06 Largest S eigenvalue : 8.03569E-06 Time after variat. SCF: 6618.3 Time prior to 1st pass: 6618.4 Total DFT energy = -588.527277902551 One electron energy = -2020.806142464389 Coulomb energy = 894.606685862094 Exchange-Corr. energy = -76.370827657710 Nuclear repulsion energy = 614.043006357454 Numeric. integr. density = 81.999990604813 Total iterative time = 97.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000016 -0.000112 -0.000135 2 C 1.707071 -0.394780 1.905678 -0.000129 0.000147 0.000255 3 C -0.634356 -1.783429 2.112447 0.000170 -0.000177 -0.000206 4 C -2.462634 -2.513832 0.502237 0.001213 0.001287 -0.000448 5 H -4.079771 -3.580977 1.138667 -0.001434 -0.001186 0.000529 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 5 xyz: 3(+) wall time: 6799.9 date: Tue Feb 16 03:15:25 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34643E-06 Largest S eigenvalue : 8.05415E-06 Time after variat. SCF: 6804.5 Time prior to 1st pass: 6804.5 Total DFT energy = -588.527279252414 One electron energy = -2020.812074066074 Coulomb energy = 894.609234944164 Exchange-Corr. energy = -76.371200759661 Nuclear repulsion energy = 614.046760629157 Numeric. integr. density = 81.999990577106 Total iterative time = 99.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000041 -0.000118 -0.000139 2 C 1.707071 -0.394780 1.905678 -0.000149 0.000243 0.000262 3 C -0.634356 -1.783429 2.112447 -0.000118 -0.000334 -0.000138 4 C -2.462634 -2.513832 0.502237 0.000581 0.000594 -0.000688 5 H -4.079771 -3.570977 1.148667 -0.000735 -0.000565 0.000914 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 5 xyz: 3(-) wall time: 6984.3 date: Tue Feb 16 03:18:29 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34699E-06 Largest S eigenvalue : 8.02190E-06 Time after variat. SCF: 6988.8 Time prior to 1st pass: 6988.9 Total DFT energy = -588.527279180860 One electron energy = -2020.864453129116 Coulomb energy = 894.637856065254 Exchange-Corr. energy = -76.372705293341 Nuclear repulsion energy = 614.072023176343 Numeric. integr. density = 81.999990358651 Total iterative time = 97.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000019 -0.000113 -0.000134 2 C 1.707071 -0.394780 1.905678 -0.000119 0.000200 0.000307 3 C -0.634356 -1.783429 2.112447 0.000292 -0.000084 -0.000253 4 C -2.462634 -2.513832 0.502237 -0.000770 -0.000370 0.000860 5 H -4.079771 -3.570977 1.128667 0.000721 0.000532 -0.000948 6 C -1.761879 4.303543 0.289533 0.000000 0.000000 0.000000 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 6 xyz: 1(+) wall time: 7178.3 date: Tue Feb 16 03:21:43 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34555E-06 Largest S eigenvalue : 8.03772E-06 Time after variat. SCF: 7182.8 Time prior to 1st pass: 7182.9 Total DFT energy = -588.527251275627 One electron energy = -2020.973686827660 Coulomb energy = 894.687932301909 Exchange-Corr. energy = -76.372960432189 Nuclear repulsion energy = 614.131463682313 Numeric. integr. density = 81.999991735761 Total iterative time = 97.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000021 -0.000119 -0.000146 2 C 1.707071 -0.394780 1.905678 -0.000167 0.000245 0.000267 3 C -0.634356 -1.783429 2.112447 0.000093 -0.000199 -0.000190 4 C -2.462634 -2.513832 0.502237 -0.000086 0.000099 0.000067 5 H -4.079771 -3.570977 1.138667 -0.000024 -0.000027 -0.000014 6 C -1.751879 4.303543 0.289533 0.006330 -0.002869 -0.001291 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 6 xyz: 1(-) wall time: 7365.7 date: Tue Feb 16 03:24:51 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34784E-06 Largest S eigenvalue : 8.03844E-06 Time after variat. SCF: 7370.2 Time prior to 1st pass: 7370.3 Total DFT energy = -588.527252663050 One electron energy = -2020.703124346310 Coulomb energy = 894.559286690686 Exchange-Corr. energy = -76.370958111388 Nuclear repulsion energy = 613.987543103962 Numeric. integr. density = 81.999989228194 Total iterative time = 98.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000041 -0.000115 -0.000129 2 C 1.707071 -0.394780 1.905678 -0.000109 0.000204 0.000285 3 C -0.634356 -1.783429 2.112447 0.000098 -0.000208 -0.000188 4 C -2.462634 -2.513832 0.502237 -0.000105 0.000125 0.000115 5 H -4.079771 -3.570977 1.138667 -0.000004 -0.000015 -0.000024 6 C -1.771879 4.303543 0.289533 -0.006117 0.003028 0.001311 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 6 xyz: 2(+) wall time: 7562.0 date: Tue Feb 16 03:28:07 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34573E-06 Largest S eigenvalue : 8.04076E-06 Time after variat. SCF: 7566.5 Time prior to 1st pass: 7566.5 Total DFT energy = -588.527266798964 One electron energy = -2020.675864888134 Coulomb energy = 894.543397424506 Exchange-Corr. energy = -76.371457615718 Nuclear repulsion energy = 613.976658280382 Numeric. integr. density = 81.999987755731 Total iterative time = 99.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000033 -0.000114 -0.000124 2 C 1.707071 -0.394780 1.905678 -0.000129 0.000205 0.000276 3 C -0.634356 -1.783429 2.112447 0.000095 -0.000210 -0.000194 4 C -2.462634 -2.513832 0.502237 -0.000098 0.000095 0.000081 5 H -4.079771 -3.570977 1.138667 -0.000011 -0.000019 -0.000020 6 C -1.761879 4.313543 0.289533 -0.002877 0.003359 -0.000610 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 6 xyz: 2(-) wall time: 7755.0 date: Tue Feb 16 03:31:20 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34749E-06 Largest S eigenvalue : 8.03549E-06 Time after variat. SCF: 7759.5 Time prior to 1st pass: 7759.6 Total DFT energy = -588.527268988784 One electron energy = -2021.000340353791 Coulomb energy = 894.703454379175 Exchange-Corr. energy = -76.372439807926 Nuclear repulsion energy = 614.142056793758 Numeric. integr. density = 81.999993334947 Total iterative time = 99.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000029 -0.000121 -0.000150 2 C 1.707071 -0.394780 1.905678 -0.000148 0.000248 0.000269 3 C -0.634356 -1.783429 2.112447 0.000099 -0.000196 -0.000182 4 C -2.462634 -2.513832 0.502237 -0.000093 0.000130 0.000100 5 H -4.079771 -3.570977 1.138667 -0.000019 -0.000024 -0.000017 6 C -1.761879 4.293543 0.289533 0.003023 -0.003171 0.000672 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 6 xyz: 3(+) wall time: 7941.4 date: Tue Feb 16 03:34:26 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35197E-06 Largest S eigenvalue : 8.04015E-06 Time after variat. SCF: 7945.9 Time prior to 1st pass: 7946.0 Total DFT energy = -588.527250708994 One electron energy = -2020.798324884758 Coulomb energy = 894.605499538247 Exchange-Corr. energy = -76.371574352750 Nuclear repulsion energy = 614.037148990267 Numeric. integr. density = 81.999990402084 Total iterative time = 97.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000044 -0.000110 -0.000169 2 C 1.707071 -0.394780 1.905678 -0.000132 0.000209 0.000295 3 C -0.634356 -1.783429 2.112447 0.000061 -0.000218 -0.000195 4 C -2.462634 -2.513832 0.502237 -0.000083 0.000115 0.000107 5 H -4.079771 -3.570977 1.138667 -0.000005 -0.000017 -0.000021 6 C -1.761879 4.303543 0.299533 -0.001244 -0.000557 0.006602 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 6 xyz: 3(-) wall time: 8127.8 date: Tue Feb 16 03:37:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34135E-06 Largest S eigenvalue : 8.03605E-06 Time after variat. SCF: 8132.3 Time prior to 1st pass: 8132.4 Total DFT energy = -588.527252170030 One electron energy = -2020.877785834931 Coulomb energy = 894.641294314768 Exchange-Corr. energy = -76.372337755652 Nuclear repulsion energy = 614.081577105784 Numeric. integr. density = 81.999990510845 Total iterative time = 97.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000017 -0.000125 -0.000104 2 C 1.707071 -0.394780 1.905678 -0.000145 0.000247 0.000247 3 C -0.634356 -1.783429 2.112447 0.000135 -0.000186 -0.000180 4 C -2.462634 -2.513832 0.502237 -0.000108 0.000110 0.000073 5 H -4.079771 -3.570977 1.138667 -0.000026 -0.000027 -0.000016 6 C -1.761879 4.303543 0.279533 0.001365 0.000722 -0.006398 7 H -3.052396 5.444111 -0.809133 0.000000 0.000000 0.000000 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 7 xyz: 1(+) wall time: 8318.6 date: Tue Feb 16 03:40:44 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34445E-06 Largest S eigenvalue : 8.03730E-06 Time after variat. SCF: 8323.0 Time prior to 1st pass: 8323.1 Total DFT energy = -588.527275806846 One electron energy = -2020.873312059252 Coulomb energy = 894.642809682904 Exchange-Corr. energy = -76.373200573806 Nuclear repulsion energy = 614.076427143309 Numeric. integr. density = 81.999990776684 Total iterative time = 98.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000037 -0.000110 -0.000156 2 C 1.707071 -0.394780 1.905678 -0.000141 0.000206 0.000301 3 C -0.634356 -1.783429 2.112447 0.000073 -0.000215 -0.000194 4 C -2.462634 -2.513832 0.502237 -0.000088 0.000111 0.000101 5 H -4.079771 -3.570977 1.138667 -0.000006 -0.000017 -0.000021 6 C -1.761879 4.303543 0.289533 -0.001560 0.001167 -0.000852 7 H -3.042396 5.444111 -0.809133 0.001655 -0.001223 0.000985 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 7 xyz: 1(-) wall time: 8512.2 date: Tue Feb 16 03:43:57 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34897E-06 Largest S eigenvalue : 8.03887E-06 Time after variat. SCF: 8516.7 Time prior to 1st pass: 8516.8 Total DFT energy = -588.527275656551 One electron energy = -2020.803308886881 Coulomb energy = 894.604332720555 Exchange-Corr. energy = -76.370710589546 Nuclear repulsion energy = 614.042411099322 Numeric. integr. density = 81.999990153352 Total iterative time = 98.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000024 -0.000123 -0.000118 2 C 1.707071 -0.394780 1.905678 -0.000133 0.000242 0.000252 3 C -0.634356 -1.783429 2.112447 0.000118 -0.000193 -0.000185 4 C -2.462634 -2.513832 0.502237 -0.000102 0.000114 0.000080 5 H -4.079771 -3.570977 1.138667 -0.000021 -0.000025 -0.000017 6 C -1.761879 4.303543 0.289533 0.001690 -0.000962 0.000933 7 H -3.062396 5.444111 -0.809133 -0.001675 0.001175 -0.001002 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 7 xyz: 2(+) wall time: 8701.1 date: Tue Feb 16 03:47:06 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34401E-06 Largest S eigenvalue : 8.03740E-06 Time after variat. SCF: 8705.6 Time prior to 1st pass: 8705.6 Total DFT energy = -588.527277820429 One electron energy = -2020.801574134687 Coulomb energy = 894.604160222530 Exchange-Corr. energy = -76.370894156394 Nuclear repulsion energy = 614.041030248123 Numeric. integr. density = 81.999990380829 Total iterative time = 97.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000031 -0.000119 -0.000144 2 C 1.707071 -0.394780 1.905678 -0.000150 0.000241 0.000263 3 C -0.634356 -1.783429 2.112447 0.000107 -0.000195 -0.000183 4 C -2.462634 -2.513832 0.502237 -0.000095 0.000114 0.000087 5 H -4.079771 -3.570977 1.138667 -0.000020 -0.000025 -0.000017 6 C -1.761879 4.303543 0.289533 0.001139 -0.001223 0.000912 7 H -3.052396 5.454111 -0.809133 -0.001206 0.001282 -0.000980 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 7 xyz: 2(-) wall time: 8895.8 date: Tue Feb 16 03:50:21 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34944E-06 Largest S eigenvalue : 8.03877E-06 Time after variat. SCF: 8900.2 Time prior to 1st pass: 8900.3 Total DFT energy = -588.527277584691 One electron energy = -2020.874982111555 Coulomb energy = 894.642929845804 Exchange-Corr. energy = -76.373015001383 Nuclear repulsion energy = 614.077789682443 Numeric. integr. density = 81.999990556477 Total iterative time = 98.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000031 -0.000114 -0.000130 2 C 1.707071 -0.394780 1.905678 -0.000125 0.000207 0.000290 3 C -0.634356 -1.783429 2.112447 0.000084 -0.000212 -0.000196 4 C -2.462634 -2.513832 0.502237 -0.000095 0.000111 0.000094 5 H -4.079771 -3.570977 1.138667 -0.000007 -0.000017 -0.000021 6 C -1.761879 4.303543 0.289533 -0.001017 0.001406 -0.000825 7 H -3.052396 5.434111 -0.809133 0.001195 -0.001306 0.000957 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 7 xyz: 3(+) wall time: 9083.7 date: Tue Feb 16 03:53:29 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34804E-06 Largest S eigenvalue : 8.03764E-06 Time after variat. SCF: 9088.2 Time prior to 1st pass: 9088.3 Total DFT energy = -588.527277337556 One electron energy = -2020.857007985710 Coulomb energy = 894.634243499184 Exchange-Corr. energy = -76.372957103458 Nuclear repulsion energy = 614.068444252429 Numeric. integr. density = 81.999990467010 Total iterative time = 99.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000034 -0.000115 -0.000144 2 C 1.707071 -0.394780 1.905678 -0.000136 0.000208 0.000300 3 C -0.634356 -1.783429 2.112447 0.000082 -0.000212 -0.000193 4 C -2.462634 -2.513832 0.502237 -0.000093 0.000111 0.000095 5 H -4.079771 -3.570977 1.138667 -0.000007 -0.000017 -0.000021 6 C -1.761879 4.303543 0.289533 -0.000914 0.001026 -0.001364 7 H -3.052396 5.444111 -0.799133 0.000988 -0.000988 0.001386 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 7 xyz: 3(-) wall time: 9273.8 date: Tue Feb 16 03:56:39 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34544E-06 Largest S eigenvalue : 8.03853E-06 Time after variat. SCF: 9278.3 Time prior to 1st pass: 9278.3 Total DFT energy = -588.527276951648 One electron energy = -2020.819491691764 Coulomb energy = 894.612820342857 Exchange-Corr. energy = -76.370951132940 Nuclear repulsion energy = 614.050345530199 Numeric. integr. density = 81.999990456946 Total iterative time = 98.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000028 -0.000119 -0.000131 2 C 1.707071 -0.394780 1.905678 -0.000138 0.000241 0.000254 3 C -0.634356 -1.783429 2.112447 0.000109 -0.000196 -0.000186 4 C -2.462634 -2.513832 0.502237 -0.000097 0.000114 0.000086 5 H -4.079771 -3.570977 1.138667 -0.000020 -0.000025 -0.000017 6 C -1.761879 4.303543 0.289533 0.001036 -0.000829 0.001467 7 H -3.052396 5.444111 -0.819133 -0.001002 0.000950 -0.001423 8 H -2.199309 4.029280 2.266746 0.000000 0.000000 0.000000 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 8 xyz: 1(+) wall time: 9467.7 date: Tue Feb 16 03:59:53 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34877E-06 Largest S eigenvalue : 8.03954E-06 Time after variat. SCF: 9472.1 Time prior to 1st pass: 9472.2 Total DFT energy = -588.527282077951 One electron energy = -2020.860832535092 Coulomb energy = 894.635127391328 Exchange-Corr. energy = -76.372375991220 Nuclear repulsion energy = 614.070799057033 Numeric. integr. density = 81.999990646782 Total iterative time = 100.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000031 -0.000117 -0.000135 2 C 1.707071 -0.394780 1.905678 -0.000133 0.000217 0.000276 3 C -0.634356 -1.783429 2.112447 0.000101 -0.000202 -0.000188 4 C -2.462634 -2.513832 0.502237 -0.000097 0.000115 0.000093 5 H -4.079771 -3.570977 1.138667 -0.000013 -0.000021 -0.000020 6 C -1.761879 4.303543 0.289533 -0.000568 0.000112 0.000586 7 H -3.052396 5.444111 -0.809133 0.000055 0.000013 -0.000190 8 H -2.189309 4.029280 2.266746 0.000545 -0.000059 -0.000674 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 8 xyz: 1(-) wall time: 9667.4 date: Tue Feb 16 04:03:12 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34472E-06 Largest S eigenvalue : 8.03667E-06 Time after variat. SCF: 9671.7 Time prior to 1st pass: 9671.8 Total DFT energy = -588.527280987453 One electron energy = -2020.815451149784 Coulomb energy = 894.611739987793 Exchange-Corr. energy = -76.371528092171 Nuclear repulsion energy = 614.047958266709 Numeric. integr. density = 81.999990272186 Total iterative time = 100.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000031 -0.000116 -0.000140 2 C 1.707071 -0.394780 1.905678 -0.000141 0.000234 0.000275 3 C -0.634356 -1.783429 2.112447 0.000090 -0.000204 -0.000190 4 C -2.462634 -2.513832 0.502237 -0.000093 0.000111 0.000088 5 H -4.079771 -3.570977 1.138667 -0.000015 -0.000021 -0.000018 6 C -1.761879 4.303543 0.289533 0.000717 0.000069 -0.000490 7 H -3.052396 5.444111 -0.809133 -0.000088 -0.000033 0.000149 8 H -2.209309 4.029280 2.266746 -0.000643 0.000021 0.000650 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 8 xyz: 2(+) wall time: 9861.0 date: Tue Feb 16 04:06:26 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34884E-06 Largest S eigenvalue : 8.03846E-06 Time after variat. SCF: 9865.4 Time prior to 1st pass: 9865.5 Total DFT energy = -588.527282756563 One electron energy = -2020.823894588950 Coulomb energy = 894.617170729695 Exchange-Corr. energy = -76.372164453300 Nuclear repulsion energy = 614.051605555992 Numeric. integr. density = 81.999991185924 Total iterative time = 100.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000032 -0.000116 -0.000129 2 C 1.707071 -0.394780 1.905678 -0.000128 0.000217 0.000276 3 C -0.634356 -1.783429 2.112447 0.000098 -0.000207 -0.000191 4 C -2.462634 -2.513832 0.502237 -0.000099 0.000113 0.000092 5 H -4.079771 -3.570977 1.138667 -0.000012 -0.000020 -0.000020 6 C -1.761879 4.303543 0.289533 0.000079 -0.000403 0.000486 7 H -3.052396 5.444111 -0.809133 -0.000054 0.000002 0.000125 8 H -2.199309 4.039280 2.266746 -0.000087 0.000377 -0.000457 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 8 xyz: 2(-) wall time: 10064.2 date: Tue Feb 16 04:09:49 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34467E-06 Largest S eigenvalue : 8.03774E-06 Time after variat. SCF: 10068.6 Time prior to 1st pass: 10068.6 Total DFT energy = -588.527282425122 One electron energy = -2020.852341923039 Coulomb energy = 894.629655768198 Exchange-Corr. energy = -76.371740645743 Nuclear repulsion energy = 614.067144375461 Numeric. integr. density = 81.999989647521 Total iterative time = 98.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000029 -0.000117 -0.000144 2 C 1.707071 -0.394780 1.905678 -0.000145 0.000231 0.000279 3 C -0.634356 -1.783429 2.112447 0.000092 -0.000200 -0.000188 4 C -2.462634 -2.513832 0.502237 -0.000092 0.000112 0.000089 5 H -4.079771 -3.570977 1.138667 -0.000015 -0.000021 -0.000018 6 C -1.761879 4.303543 0.289533 0.000064 0.000589 -0.000392 7 H -3.052396 5.444111 -0.809133 0.000023 -0.000022 -0.000164 8 H -2.199309 4.019280 2.266746 -0.000007 -0.000419 0.000434 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 8 xyz: 3(+) wall time: 10249.0 date: Tue Feb 16 04:12:54 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34720E-06 Largest S eigenvalue : 8.03708E-06 Time after variat. SCF: 10253.5 Time prior to 1st pass: 10253.6 Total DFT energy = -588.527266893179 One electron energy = -2020.796150037104 Coulomb energy = 894.600918484148 Exchange-Corr. energy = -76.370107523207 Nuclear repulsion energy = 614.038072182984 Numeric. integr. density = 81.999989424089 Total iterative time = 98.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000028 -0.000124 -0.000130 2 C 1.707071 -0.394780 1.905678 -0.000136 0.000249 0.000250 3 C -0.634356 -1.783429 2.112447 0.000116 -0.000191 -0.000181 4 C -2.462634 -2.513832 0.502237 -0.000100 0.000116 0.000082 5 H -4.079771 -3.570977 1.138667 -0.000023 -0.000027 -0.000016 6 C -1.761879 4.303543 0.289533 0.000674 0.000469 -0.003098 7 H -3.052396 5.444111 -0.809133 0.000026 0.000000 -0.000119 8 H -2.199309 4.029280 2.276746 -0.000700 -0.000456 0.003301 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 8 xyz: 3(-) wall time: 10439.5 date: Tue Feb 16 04:16:05 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34629E-06 Largest S eigenvalue : 8.03910E-06 Time after variat. SCF: 10444.0 Time prior to 1st pass: 10444.1 Total DFT energy = -588.527266356732 One electron energy = -2020.880673887599 Coulomb energy = 894.646356320739 Exchange-Corr. energy = -76.373817315421 Nuclear repulsion energy = 614.080868525549 Numeric. integr. density = 81.999991484434 Total iterative time = 98.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000034 -0.000109 -0.000144 2 C 1.707071 -0.394780 1.905678 -0.000138 0.000199 0.000304 3 C -0.634356 -1.783429 2.112447 0.000075 -0.000217 -0.000198 4 C -2.462634 -2.513832 0.502237 -0.000090 0.000109 0.000099 5 H -4.079771 -3.570977 1.138667 -0.000004 -0.000014 -0.000022 6 C -1.761879 4.303543 0.289533 -0.000561 -0.000305 0.003302 7 H -3.052396 5.444111 -0.809133 -0.000057 -0.000022 0.000080 8 H -2.199309 4.029280 2.256746 0.000635 0.000437 -0.003431 9 C 0.268002 3.264941 -0.767045 0.000000 0.000000 0.000000 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 9 xyz: 1(+) wall time: 10629.7 date: Tue Feb 16 04:19:15 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.33823E-06 Largest S eigenvalue : 8.03811E-06 Time after variat. SCF: 10634.2 Time prior to 1st pass: 10634.3 Total DFT energy = -588.527250437457 One electron energy = -2020.835657163281 Coulomb energy = 894.620733304757 Exchange-Corr. energy = -76.371540145936 Nuclear repulsion energy = 614.059213567004 Numeric. integr. density = 81.999989828227 Total iterative time = 97.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000003 -0.000181 -0.000098 2 C 1.707071 -0.394780 1.905678 -0.000053 0.000346 0.000160 3 C -0.634356 -1.783429 2.112447 0.000142 -0.000186 -0.000155 4 C -2.462634 -2.513832 0.502237 -0.000107 0.000127 0.000093 5 H -4.079771 -3.570977 1.138667 -0.000029 -0.000029 -0.000015 6 C -1.761879 4.303543 0.289533 -0.003521 0.001718 0.001527 7 H -3.052396 5.444111 -0.809133 -0.000162 0.000087 0.000085 8 H -2.199309 4.029280 2.266746 -0.000080 0.000020 0.000030 9 C 0.278002 3.264941 -0.767045 0.006330 -0.002517 -0.001597 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 9 xyz: 1(-) wall time: 10822.6 date: Tue Feb 16 04:22:28 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35516E-06 Largest S eigenvalue : 8.03803E-06 Time after variat. SCF: 10826.9 Time prior to 1st pass: 10827.0 Total DFT energy = -588.527250705811 One electron energy = -2020.840875160355 Coulomb energy = 894.626157629057 Exchange-Corr. energy = -76.372376940292 Nuclear repulsion energy = 614.059843765778 Numeric. integr. density = 81.999991104581 Total iterative time = 97.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000065 -0.000054 -0.000176 2 C 1.707071 -0.394780 1.905678 -0.000222 0.000110 0.000386 3 C -0.634356 -1.783429 2.112447 0.000051 -0.000220 -0.000222 4 C -2.462634 -2.513832 0.502237 -0.000084 0.000098 0.000088 5 H -4.079771 -3.570977 1.138667 -0.000000 -0.000013 -0.000023 6 C -1.761879 4.303543 0.289533 0.003743 -0.001591 -0.001478 7 H -3.052396 5.444111 -0.809133 0.000127 -0.000108 -0.000128 8 H -2.199309 4.029280 2.266746 -0.000014 -0.000057 -0.000058 9 C 0.258002 3.264941 -0.767045 -0.006301 0.002305 0.001567 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 9 xyz: 2(+) wall time: 11008.0 date: Tue Feb 16 04:25:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.38544E-06 Largest S eigenvalue : 8.03901E-06 Time after variat. SCF: 11012.5 Time prior to 1st pass: 11012.6 Total DFT energy = -588.527269013290 One electron energy = -2020.705168025289 Coulomb energy = 894.556176154622 Exchange-Corr. energy = -76.372052142542 Nuclear repulsion energy = 613.993774999919 Numeric. integr. density = 81.999990775668 Total iterative time = 95.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000057 -0.000115 -0.000126 2 C 1.707071 -0.394780 1.905678 0.000039 0.000092 0.000467 3 C -0.634356 -1.783429 2.112447 0.000064 -0.000227 -0.000213 4 C -2.462634 -2.513832 0.502237 -0.000080 0.000090 0.000074 5 H -4.079771 -3.570977 1.138667 -0.000001 -0.000012 -0.000023 6 C -1.761879 4.303543 0.289533 0.001669 -0.001308 -0.000521 7 H -3.052396 5.444111 -0.809133 0.000143 -0.000053 -0.000114 8 H -2.199309 4.029280 2.266746 -0.000057 0.000062 0.000008 9 C 0.268002 3.274941 -0.767045 -0.002358 0.003025 -0.000507 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 9 xyz: 2(-) wall time: 11193.5 date: Tue Feb 16 04:28:39 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.30768E-06 Largest S eigenvalue : 8.03723E-06 Time after variat. SCF: 11198.0 Time prior to 1st pass: 11198.1 Total DFT energy = -588.527266401333 One electron energy = -2020.970876427849 Coulomb energy = 894.690532424700 Exchange-Corr. energy = -76.371842128580 Nuclear repulsion energy = 614.124919730396 Numeric. integr. density = 81.999990198453 Total iterative time = 93.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000005 -0.000119 -0.000148 2 C 1.707071 -0.394780 1.905678 -0.000316 0.000365 0.000076 3 C -0.634356 -1.783429 2.112447 0.000128 -0.000180 -0.000163 4 C -2.462634 -2.513832 0.502237 -0.000110 0.000136 0.000107 5 H -4.079771 -3.570977 1.138667 -0.000028 -0.000031 -0.000014 6 C -1.761879 4.303543 0.289533 -0.001505 0.001487 0.000614 7 H -3.052396 5.444111 -0.809133 -0.000175 0.000035 0.000073 8 H -2.199309 4.029280 2.266746 -0.000036 -0.000098 -0.000038 9 C 0.268002 3.254941 -0.767045 0.002440 -0.003277 0.000428 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 9 xyz: 3(+) wall time: 11388.7 date: Tue Feb 16 04:31:54 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.33175E-06 Largest S eigenvalue : 8.03586E-06 Time after variat. SCF: 11393.2 Time prior to 1st pass: 11393.3 Total DFT energy = -588.527253138896 One electron energy = -2020.943681159926 Coulomb energy = 894.676175822933 Exchange-Corr. energy = -76.372681352300 Nuclear repulsion energy = 614.112933550398 Numeric. integr. density = 81.999992101664 Total iterative time = 97.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000021 -0.000066 -0.000024 2 C 1.707071 -0.394780 1.905678 -0.000210 0.000360 0.000177 3 C -0.634356 -1.783429 2.112447 0.000102 -0.000212 -0.000224 4 C -2.462634 -2.513832 0.502237 -0.000110 0.000113 0.000083 5 H -4.079771 -3.570977 1.138667 -0.000015 -0.000017 -0.000019 6 C -1.761879 4.303543 0.289533 0.001662 -0.000544 -0.001803 7 H -3.052396 5.444111 -0.809133 -0.000152 0.000078 0.000091 8 H -2.199309 4.029280 2.266746 0.000222 -0.000153 -0.000122 9 C 0.268002 3.264941 -0.757045 -0.001536 -0.000577 0.006056 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 9 xyz: 3(-) wall time: 11578.8 date: Tue Feb 16 04:35:04 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.36163E-06 Largest S eigenvalue : 8.04028E-06 Time after variat. SCF: 11583.2 Time prior to 1st pass: 11583.3 Total DFT energy = -588.527251498013 One electron energy = -2020.732143437106 Coulomb energy = 894.570358609780 Exchange-Corr. energy = -76.371229012775 Nuclear repulsion energy = 614.005762342088 Numeric. integr. density = 81.999988806988 Total iterative time = 98.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000035 -0.000168 -0.000241 2 C 1.707071 -0.394780 1.905678 -0.000068 0.000105 0.000362 3 C -0.634356 -1.783429 2.112447 0.000095 -0.000194 -0.000153 4 C -2.462634 -2.513832 0.502237 -0.000084 0.000111 0.000095 5 H -4.079771 -3.570977 1.138667 -0.000015 -0.000026 -0.000018 6 C -1.761879 4.303543 0.289533 -0.001499 0.000712 0.001915 7 H -3.052396 5.444111 -0.809133 0.000123 -0.000101 -0.000130 8 H -2.199309 4.029280 2.266746 -0.000310 0.000118 0.000082 9 C 0.268002 3.264941 -0.777045 0.001637 0.000360 -0.006258 10 H 0.681545 3.592847 -2.748771 0.000000 0.000000 0.000000 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 10 xyz: 1(+) wall time: 11771.2 date: Tue Feb 16 04:38:16 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34901E-06 Largest S eigenvalue : 8.03737E-06 Time after variat. SCF: 11775.7 Time prior to 1st pass: 11775.8 Total DFT energy = -588.527281533939 One electron energy = -2020.832266087154 Coulomb energy = 894.621621265356 Exchange-Corr. energy = -76.371663258778 Nuclear repulsion energy = 614.055026546638 Numeric. integr. density = 81.999990650570 Total iterative time = 95.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000039 -0.000103 -0.000137 2 C 1.707071 -0.394780 1.905678 -0.000145 0.000227 0.000272 3 C -0.634356 -1.783429 2.112447 0.000088 -0.000212 -0.000193 4 C -2.462634 -2.513832 0.502237 -0.000091 0.000116 0.000099 5 H -4.079771 -3.570977 1.138667 -0.000011 -0.000020 -0.000020 6 C -1.761879 4.303543 0.289533 0.000057 0.000059 0.000333 7 H -3.052396 5.444111 -0.809133 -0.000024 -0.000052 -0.000030 8 H -2.199309 4.029280 2.266746 -0.000047 0.000047 0.000009 9 C 0.268002 3.264941 -0.767045 -0.000613 -0.000107 0.000443 10 H 0.691545 3.592847 -2.748771 0.000618 -0.000008 -0.000588 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 10 xyz: 1(-) wall time: 11963.2 date: Tue Feb 16 04:41:28 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34448E-06 Largest S eigenvalue : 8.03880E-06 Time after variat. SCF: 11967.7 Time prior to 1st pass: 11967.8 Total DFT energy = -588.527281508064 One electron energy = -2020.844042269643 Coulomb energy = 894.625284859025 Exchange-Corr. energy = -76.372243317271 Nuclear repulsion energy = 614.063719219824 Numeric. integr. density = 81.999990262501 Total iterative time = 97.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000023 -0.000131 -0.000139 2 C 1.707071 -0.394780 1.905678 -0.000130 0.000222 0.000280 3 C -0.634356 -1.783429 2.112447 0.000103 -0.000196 -0.000186 4 C -2.462634 -2.513832 0.502237 -0.000099 0.000109 0.000082 5 H -4.079771 -3.570977 1.138667 -0.000016 -0.000022 -0.000018 6 C -1.761879 4.303543 0.289533 0.000080 0.000123 -0.000227 7 H -3.052396 5.444111 -0.809133 -0.000009 0.000031 -0.000011 8 H -2.199309 4.029280 2.266746 -0.000044 -0.000083 -0.000042 9 C 0.268002 3.264941 -0.767045 0.000692 -0.000131 -0.000544 10 H 0.671545 3.592847 -2.748771 -0.000609 0.000101 0.000610 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 10 xyz: 2(+) wall time: 12165.2 date: Tue Feb 16 04:44:50 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34473E-06 Largest S eigenvalue : 8.03841E-06 Time after variat. SCF: 12169.5 Time prior to 1st pass: 12169.6 Total DFT energy = -588.527281977743 One electron energy = -2020.816515886643 Coulomb energy = 894.613778373204 Exchange-Corr. energy = -76.371670100486 Nuclear repulsion energy = 614.047125636183 Numeric. integr. density = 81.999990667711 Total iterative time = 95.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000024 -0.000133 -0.000137 2 C 1.707071 -0.394780 1.905678 -0.000124 0.000220 0.000292 3 C -0.634356 -1.783429 2.112447 0.000106 -0.000200 -0.000183 4 C -2.462634 -2.513832 0.502237 -0.000098 0.000119 0.000087 5 H -4.079771 -3.570977 1.138667 -0.000009 -0.000017 -0.000022 6 C -1.761879 4.303543 0.289533 0.000127 0.000159 -0.000087 7 H -3.052396 5.444111 -0.809133 -0.000052 -0.000060 -0.000034 8 H -2.199309 4.029280 2.266746 0.000020 0.000047 -0.000007 9 C 0.268002 3.264941 -0.767045 -0.000006 -0.000578 0.000420 10 H 0.681545 3.602847 -2.748771 -0.000048 0.000479 -0.000516 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 10 xyz: 2(-) wall time: 12352.4 date: Tue Feb 16 04:47:57 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34874E-06 Largest S eigenvalue : 8.03777E-06 Time after variat. SCF: 12356.8 Time prior to 1st pass: 12356.8 Total DFT energy = -588.527282797811 One electron energy = -2020.859807416605 Coulomb energy = 894.633136602956 Exchange-Corr. energy = -76.372236795806 Nuclear repulsion energy = 614.071624811643 Numeric. integr. density = 81.999990265828 Total iterative time = 95.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000040 -0.000097 -0.000139 2 C 1.707071 -0.394780 1.905678 -0.000145 0.000218 0.000276 3 C -0.634356 -1.783429 2.112447 0.000084 -0.000209 -0.000197 4 C -2.462634 -2.513832 0.502237 -0.000092 0.000107 0.000095 5 H -4.079771 -3.570977 1.138667 -0.000015 -0.000022 -0.000017 6 C -1.761879 4.303543 0.289533 -0.000004 0.000030 0.000200 7 H -3.052396 5.444111 -0.809133 0.000021 0.000038 -0.000007 8 H -2.199309 4.029280 2.266746 -0.000111 -0.000084 -0.000025 9 C 0.268002 3.264941 -0.767045 0.000085 0.000336 -0.000514 10 H 0.681545 3.582847 -2.748771 0.000059 -0.000381 0.000520 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 10 xyz: 3(+) wall time: 12543.6 date: Tue Feb 16 04:51:09 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34685E-06 Largest S eigenvalue : 8.03847E-06 Time after variat. SCF: 12548.0 Time prior to 1st pass: 12548.1 Total DFT energy = -588.527266682263 One electron energy = -2020.880814606968 Coulomb energy = 894.642459656389 Exchange-Corr. energy = -76.373749950186 Nuclear repulsion energy = 614.084838218501 Numeric. integr. density = 81.999990567118 Total iterative time = 96.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000029 -0.000111 -0.000130 2 C 1.707071 -0.394780 1.905678 -0.000162 0.000243 0.000233 3 C -0.634356 -1.783429 2.112447 0.000109 -0.000197 -0.000181 4 C -2.462634 -2.513832 0.502237 -0.000098 0.000119 0.000084 5 H -4.079771 -3.570977 1.138667 -0.000024 -0.000028 -0.000014 6 C -1.761879 4.303543 0.289533 0.000106 0.000112 -0.000053 7 H -3.052396 5.444111 -0.809133 -0.000042 -0.000015 -0.000023 8 H -2.199309 4.029280 2.266746 -0.000022 -0.000007 0.000009 9 C 0.268002 3.264941 -0.767045 0.000634 0.000320 -0.003151 10 H 0.681545 3.592847 -2.738771 -0.000611 -0.000478 0.003339 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 10 xyz: 3(-) wall time: 12729.5 date: Tue Feb 16 04:54:15 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34663E-06 Largest S eigenvalue : 8.03769E-06 Time after variat. SCF: 12733.8 Time prior to 1st pass: 12733.9 Total DFT energy = -588.527267417609 One electron energy = -2020.796068091484 Coulomb energy = 894.604866322198 Exchange-Corr. energy = -76.370179179064 Nuclear repulsion energy = 614.034113530740 Numeric. integr. density = 81.999990365795 Total iterative time = 97.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000034 -0.000121 -0.000145 2 C 1.707071 -0.394780 1.905678 -0.000111 0.000202 0.000324 3 C -0.634356 -1.783429 2.112447 0.000081 -0.000212 -0.000199 4 C -2.462634 -2.513832 0.502237 -0.000092 0.000107 0.000098 5 H -4.079771 -3.570977 1.138667 -0.000001 -0.000012 -0.000024 6 C -1.761879 4.303543 0.289533 0.000027 0.000073 0.000163 7 H -3.052396 5.444111 -0.809133 0.000011 -0.000007 -0.000017 8 H -2.199309 4.029280 2.266746 -0.000069 -0.000028 -0.000042 9 C 0.268002 3.264941 -0.767045 -0.000528 -0.000535 0.002950 10 H 0.681545 3.592847 -2.758771 0.000592 0.000550 -0.003225 11 C 2.150422 1.766343 0.608972 0.000000 0.000000 0.000000 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 11 xyz: 1(+) wall time: 12926.8 date: Tue Feb 16 04:57:32 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.37241E-06 Largest S eigenvalue : 8.03532E-06 Time after variat. SCF: 12931.1 Time prior to 1st pass: 12931.2 Total DFT energy = -588.527257186842 One electron energy = -2020.808728976490 Coulomb energy = 894.610045679008 Exchange-Corr. energy = -76.372427676554 Nuclear repulsion energy = 614.043853787194 Numeric. integr. density = 81.999990356957 Total iterative time = 161.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000165 0.000230 -0.000462 2 C 1.707071 -0.394780 1.905678 -0.000963 -0.000299 0.000542 3 C -0.634356 -1.783429 2.112447 -0.000100 -0.000514 -0.000064 4 C -2.462634 -2.513832 0.502237 -0.000010 0.000114 0.000197 5 H -4.079771 -3.570977 1.138667 -0.000012 -0.000016 -0.000021 6 C -1.761879 4.303543 0.289533 -0.000190 0.000277 -0.000059 7 H -3.052396 5.444111 -0.809133 -0.000009 0.000041 0.000005 8 H -2.199309 4.029280 2.266746 -0.000047 -0.000039 -0.000028 9 C 0.268002 3.264941 -0.767045 -0.001388 0.000435 -0.000567 10 H 0.681545 3.592847 -2.748771 0.000067 0.000036 0.000047 11 C 2.160422 1.766343 0.608972 0.005523 0.000607 0.000573 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 11 xyz: 1(-) wall time: 13186.4 date: Tue Feb 16 05:01:51 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.32145E-06 Largest S eigenvalue : 8.04125E-06 Time after variat. SCF: 13190.8 Time prior to 1st pass: 13190.9 Total DFT energy = -588.527256808006 One electron energy = -2020.869304927741 Coulomb energy = 894.638233135109 Exchange-Corr. energy = -76.371490412404 Nuclear repulsion energy = 614.075305397030 Numeric. integr. density = 81.999990642985 Total iterative time = 163.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000101 -0.000460 0.000185 2 C 1.707071 -0.394780 1.905678 0.000690 0.000737 0.000028 3 C -0.634356 -1.783429 2.112447 0.000280 0.000100 -0.000320 4 C -2.462634 -2.513832 0.502237 -0.000176 0.000111 -0.000011 5 H -4.079771 -3.570977 1.138667 -0.000008 -0.000021 -0.000020 6 C -1.761879 4.303543 0.289533 0.000329 -0.000097 0.000167 7 H -3.052396 5.444111 -0.809133 -0.000024 -0.000062 -0.000046 8 H -2.199309 4.029280 2.266746 -0.000045 0.000002 -0.000003 9 C 0.268002 3.264941 -0.767045 0.001488 -0.000690 0.000482 10 H 0.681545 3.592847 -2.748771 -0.000060 0.000055 -0.000026 11 C 2.140422 1.766343 0.608972 -0.005522 -0.000580 -0.000581 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 11 xyz: 2(+) wall time: 13444.4 date: Tue Feb 16 05:06:09 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.32935E-06 Largest S eigenvalue : 8.04839E-06 Time after variat. SCF: 13448.9 Time prior to 1st pass: 13449.0 Total DFT energy = -588.527253797633 One electron energy = -2020.773611755224 Coulomb energy = 894.591656324425 Exchange-Corr. energy = -76.371441541942 Nuclear repulsion energy = 614.026143175108 Numeric. integr. density = 81.999990616166 Total iterative time = 160.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000023 -0.000310 0.000036 2 C 1.707071 -0.394780 1.905678 -0.000388 -0.002984 0.001871 3 C -0.634356 -1.783429 2.112447 -0.000215 -0.000426 -0.000214 4 C -2.462634 -2.513832 0.502237 0.000047 0.000124 0.000287 5 H -4.079771 -3.570977 1.138667 -0.000007 -0.000024 -0.000018 6 C -1.761879 4.303543 0.289533 0.000282 0.000020 0.000105 7 H -3.052396 5.444111 -0.809133 0.000060 0.000099 0.000005 8 H -2.199309 4.029280 2.266746 -0.000108 -0.000078 -0.000029 9 C 0.268002 3.264941 -0.767045 0.000491 -0.001361 0.000461 10 H 0.681545 3.592847 -2.748771 0.000045 -0.000002 0.000068 11 C 2.150422 1.776343 0.608972 0.000539 0.006191 -0.002763 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 11 xyz: 2(-) wall time: 13708.3 date: Tue Feb 16 05:10:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35993E-06 Largest S eigenvalue : 8.02809E-06 Time after variat. SCF: 13712.7 Time prior to 1st pass: 13712.7 Total DFT energy = -588.527252924399 One electron energy = -2020.903460015507 Coulomb energy = 894.655889502430 Exchange-Corr. energy = -76.372455517049 Nuclear repulsion energy = 614.092773105727 Numeric. integr. density = 81.999990355074 Total iterative time = 161.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000086 0.000081 -0.000312 2 C 1.707071 -0.394780 1.905678 0.000141 0.003514 -0.001370 3 C -0.634356 -1.783429 2.112447 0.000402 0.000015 -0.000173 4 C -2.462634 -2.513832 0.502237 -0.000238 0.000099 -0.000105 5 H -4.079771 -3.570977 1.138667 -0.000014 -0.000014 -0.000021 6 C -1.761879 4.303543 0.289533 -0.000142 0.000163 0.000001 7 H -3.052396 5.444111 -0.809133 -0.000093 -0.000118 -0.000046 8 H -2.199309 4.029280 2.266746 0.000015 0.000041 -0.000001 9 C 0.268002 3.264941 -0.767045 -0.000396 0.001117 -0.000551 10 H 0.681545 3.592847 -2.748771 -0.000038 0.000093 -0.000046 11 C 2.150422 1.756343 0.608972 -0.000637 -0.006309 0.002826 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 11 xyz: 3(+) wall time: 13966.4 date: Tue Feb 16 05:14:51 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.30643E-06 Largest S eigenvalue : 8.04187E-06 Time after variat. SCF: 13970.9 Time prior to 1st pass: 13971.0 Total DFT energy = -588.527266339852 One electron energy = -2020.849803434546 Coulomb energy = 894.629591771549 Exchange-Corr. energy = -76.372525073561 Nuclear repulsion energy = 614.065470396706 Numeric. integr. density = 81.999989878455 Total iterative time = 157.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000128 0.000256 -0.000326 2 C 1.707071 -0.394780 1.905678 -0.000091 0.001641 -0.001193 3 C -0.634356 -1.783429 2.112447 0.000350 -0.000113 -0.000175 4 C -2.462634 -2.513832 0.502237 -0.000220 0.000105 -0.000038 5 H -4.079771 -3.570977 1.138667 -0.000012 -0.000008 -0.000022 6 C -1.761879 4.303543 0.289533 0.000095 0.000022 0.000184 7 H -3.052396 5.444111 -0.809133 0.000017 -0.000015 -0.000028 8 H -2.199309 4.029280 2.266746 -0.000039 -0.000033 -0.000008 9 C 0.268002 3.264941 -0.767045 -0.000369 0.000447 -0.001341 10 H 0.681545 3.592847 -2.748771 -0.000196 0.000242 -0.000118 11 C 2.150422 1.766343 0.618972 0.000522 -0.002823 0.003648 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 11 xyz: 3(-) wall time: 14220.9 date: Tue Feb 16 05:19:06 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.38801E-06 Largest S eigenvalue : 8.03473E-06 Time after variat. SCF: 14225.5 Time prior to 1st pass: 14225.6 Total DFT energy = -588.527266594408 One electron energy = -2020.826119606126 Coulomb energy = 894.617309514257 Exchange-Corr. energy = -76.371358600357 Nuclear repulsion energy = 614.052902097817 Numeric. integr. density = 81.999991054528 Total iterative time = 159.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000066 -0.000482 0.000054 2 C 1.707071 -0.394780 1.905678 -0.000169 -0.001162 0.001747 3 C -0.634356 -1.783429 2.112447 -0.000169 -0.000300 -0.000213 4 C -2.462634 -2.513832 0.502237 0.000027 0.000118 0.000214 5 H -4.079771 -3.570977 1.138667 -0.000007 -0.000029 -0.000017 6 C -1.761879 4.303543 0.289533 0.000041 0.000162 -0.000077 7 H -3.052396 5.444111 -0.809133 -0.000050 -0.000004 -0.000013 8 H -2.199309 4.029280 2.266746 -0.000053 -0.000003 -0.000022 9 C 0.268002 3.264941 -0.767045 0.000467 -0.000696 0.001238 10 H 0.681545 3.592847 -2.748771 0.000203 -0.000153 0.000141 11 C 2.150422 1.766343 0.598972 -0.000621 0.002758 -0.003631 12 O 4.545373 2.697708 0.618182 0.000000 0.000000 0.000000 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 12 xyz: 1(+) wall time: 14475.6 date: Tue Feb 16 05:23:21 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34523E-06 Largest S eigenvalue : 8.03575E-06 Time after variat. SCF: 14480.0 Time prior to 1st pass: 14480.1 Total DFT energy = -588.527264338111 One electron energy = -2020.527829209531 Coulomb energy = 894.468505595363 Exchange-Corr. energy = -76.370151334320 Nuclear repulsion energy = 613.902210610377 Numeric. integr. density = 81.999990867622 Total iterative time = 94.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000052 -0.000117 -0.000071 2 C 1.707071 -0.394780 1.905678 -0.000536 -0.000097 0.000319 3 C -0.634356 -1.783429 2.112447 0.000254 -0.000126 -0.000175 4 C -2.462634 -2.513832 0.502237 -0.000154 0.000112 0.000027 5 H -4.079771 -3.570977 1.138667 -0.000009 -0.000009 -0.000027 6 C -1.761879 4.303543 0.289533 0.000107 0.000089 0.000006 7 H -3.052396 5.444111 -0.809133 -0.000003 0.000021 -0.000008 8 H -2.199309 4.029280 2.266746 -0.000060 -0.000041 -0.000025 9 C 0.268002 3.264941 -0.767045 -0.000448 -0.000187 -0.000075 10 H 0.681545 3.592847 -2.748771 0.000013 0.000033 0.000019 11 C 2.150422 1.766343 0.608972 -0.002699 -0.000507 -0.000210 12 O 4.555373 2.697708 0.618182 0.003730 0.000843 0.000240 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 12 xyz: 1(-) wall time: 14667.6 date: Tue Feb 16 05:26:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34821E-06 Largest S eigenvalue : 8.04043E-06 Time after variat. SCF: 14672.0 Time prior to 1st pass: 14672.0 Total DFT energy = -588.527264999351 One electron energy = -2021.149401406946 Coulomb energy = 894.778877070663 Exchange-Corr. energy = -76.373793086314 Nuclear repulsion energy = 614.217052423246 Numeric. integr. density = 81.999990090238 Total iterative time = 97.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000114 -0.000116 -0.000204 2 C 1.707071 -0.394780 1.905678 0.000263 0.000551 0.000231 3 C -0.634356 -1.783429 2.112447 -0.000065 -0.000283 -0.000204 4 C -2.462634 -2.513832 0.502237 -0.000038 0.000113 0.000153 5 H -4.079771 -3.570977 1.138667 -0.000019 -0.000033 -0.000011 6 C -1.761879 4.303543 0.289533 0.000033 0.000092 0.000098 7 H -3.052396 5.444111 -0.809133 -0.000031 -0.000042 -0.000033 8 H -2.199309 4.029280 2.266746 -0.000032 0.000005 -0.000006 9 C 0.268002 3.264941 -0.767045 0.000539 -0.000049 -0.000032 10 H 0.681545 3.592847 -2.748771 -0.000009 0.000058 0.000012 11 C 2.150422 1.766343 0.608972 0.002727 0.000507 0.000234 12 O 4.535373 2.697708 0.618182 -0.003764 -0.000893 -0.000240 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 12 xyz: 2(+) wall time: 14863.8 date: Tue Feb 16 05:29:49 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35432E-06 Largest S eigenvalue : 8.03821E-06 Time after variat. SCF: 14868.1 Time prior to 1st pass: 14868.2 Total DFT energy = -588.527253962848 One electron energy = -2020.708105964033 Coulomb energy = 894.553601253838 Exchange-Corr. energy = -76.372322475435 Nuclear repulsion energy = 613.999573222783 Numeric. integr. density = 81.999992512087 Total iterative time = 93.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000015 -0.000136 -0.000149 2 C 1.707071 -0.394780 1.905678 -0.000732 -0.000031 0.000344 3 C -0.634356 -1.783429 2.112447 0.000211 -0.000161 -0.000083 4 C -2.462634 -2.513832 0.502237 -0.000151 0.000109 0.000033 5 H -4.079771 -3.570977 1.138667 -0.000027 -0.000025 -0.000020 6 C -1.761879 4.303543 0.289533 0.000072 0.000099 0.000067 7 H -3.052396 5.444111 -0.809133 -0.000023 -0.000020 -0.000026 8 H -2.199309 4.029280 2.266746 -0.000045 -0.000018 -0.000013 9 C 0.268002 3.264941 -0.767045 0.000194 -0.000034 -0.000037 10 H 0.681545 3.592847 -2.748771 0.000004 0.000040 0.000015 11 C 2.150422 1.766343 0.608972 -0.000856 -0.001148 0.000212 12 O 4.545373 2.707708 0.618182 0.000860 0.005772 -0.002168 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 12 xyz: 2(-) wall time: 15055.9 date: Tue Feb 16 05:33:01 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.33920E-06 Largest S eigenvalue : 8.03796E-06 Time after variat. SCF: 15060.2 Time prior to 1st pass: 15060.3 Total DFT energy = -588.527254596627 One electron energy = -2020.968395595195 Coulomb energy = 894.693464428885 Exchange-Corr. energy = -76.371612324390 Nuclear repulsion energy = 614.119288894072 Numeric. integr. density = 81.999988445814 Total iterative time = 94.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000046 -0.000097 -0.000125 2 C 1.707071 -0.394780 1.905678 0.000459 0.000482 0.000205 3 C -0.634356 -1.783429 2.112447 -0.000022 -0.000248 -0.000297 4 C -2.462634 -2.513832 0.502237 -0.000038 0.000116 0.000148 5 H -4.079771 -3.570977 1.138667 0.000001 -0.000016 -0.000019 6 C -1.761879 4.303543 0.289533 0.000072 0.000081 0.000037 7 H -3.052396 5.444111 -0.809133 -0.000010 0.000000 -0.000015 8 H -2.199309 4.029280 2.266746 -0.000048 -0.000018 -0.000018 9 C 0.268002 3.264941 -0.767045 -0.000112 -0.000200 -0.000073 10 H 0.681545 3.592847 -2.748771 0.000001 0.000050 0.000016 11 C 2.150422 1.766343 0.608972 0.000779 0.001096 -0.000190 12 O 4.545373 2.687708 0.618182 -0.000798 -0.005603 0.002085 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 12 xyz: 3(+) wall time: 15253.3 date: Tue Feb 16 05:36:18 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34891E-06 Largest S eigenvalue : 8.03843E-06 Time after variat. SCF: 15257.8 Time prior to 1st pass: 15257.9 Total DFT energy = -588.527277149798 One electron energy = -2020.838505560871 Coulomb energy = 894.626483394301 Exchange-Corr. energy = -76.371808771779 Nuclear repulsion energy = 614.056553788551 Numeric. integr. density = 81.999989205578 Total iterative time = 97.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000010 -0.000149 -0.000165 2 C 1.707071 -0.394780 1.905678 0.000082 0.000397 0.000341 3 C -0.634356 -1.783429 2.112447 0.000037 -0.000181 -0.000168 4 C -2.462634 -2.513832 0.502237 -0.000062 0.000109 0.000105 5 H -4.079771 -3.570977 1.138667 -0.000004 -0.000023 -0.000020 6 C -1.761879 4.303543 0.289533 0.000048 0.000105 0.000049 7 H -3.052396 5.444111 -0.809133 -0.000016 -0.000005 -0.000013 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000015 -0.000019 9 C 0.268002 3.264941 -0.767045 -0.000148 -0.000174 0.000027 10 H 0.681545 3.592847 -2.748771 0.000022 0.000039 0.000029 11 C 2.150422 1.766343 0.608972 -0.000145 0.000264 -0.000575 12 O 4.545373 2.697708 0.628182 0.000301 -0.002096 0.001189 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 12 xyz: 3(-) wall time: 15451.2 date: Tue Feb 16 05:39:36 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34464E-06 Largest S eigenvalue : 8.03774E-06 Time after variat. SCF: 15455.6 Time prior to 1st pass: 15455.7 Total DFT energy = -588.527277559393 One electron energy = -2020.837109897575 Coulomb energy = 894.620175101079 Exchange-Corr. energy = -76.372111795520 Nuclear repulsion energy = 614.061769032623 Numeric. integr. density = 81.999991719505 Total iterative time = 95.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000051 -0.000084 -0.000110 2 C 1.707071 -0.394780 1.905678 -0.000360 0.000051 0.000214 3 C -0.634356 -1.783429 2.112447 0.000156 -0.000225 -0.000210 4 C -2.462634 -2.513832 0.502237 -0.000130 0.000115 0.000075 5 H -4.079771 -3.570977 1.138667 -0.000024 -0.000019 -0.000018 6 C -1.761879 4.303543 0.289533 0.000093 0.000075 0.000056 7 H -3.052396 5.444111 -0.809133 -0.000017 -0.000015 -0.000028 8 H -2.199309 4.029280 2.266746 -0.000047 -0.000021 -0.000012 9 C 0.268002 3.264941 -0.767045 0.000231 -0.000062 -0.000137 10 H 0.681545 3.592847 -2.748771 -0.000017 0.000051 -0.000000 11 C 2.150422 1.766343 0.608972 0.000062 -0.000311 0.000593 12 O 4.545373 2.697708 0.608182 -0.000218 0.002129 -0.001172 13 N -2.553335 -2.143440 -2.186055 0.000000 0.000000 0.000000 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 13 xyz: 1(+) wall time: 15642.5 date: Tue Feb 16 05:42:48 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34663E-06 Largest S eigenvalue : 8.07035E-06 Time after variat. SCF: 15646.9 Time prior to 1st pass: 15647.0 Total DFT energy = -588.527246470595 One electron energy = -2020.906254287822 Coulomb energy = 894.654910041283 Exchange-Corr. energy = -76.371966239511 Nuclear repulsion energy = 614.096064015455 Numeric. integr. density = 81.999989700789 Total iterative time = 161.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000029 -0.000118 -0.000114 2 C 1.707071 -0.394780 1.905678 -0.000185 0.000217 0.000301 3 C -0.634356 -1.783429 2.112447 0.000179 -0.000084 -0.000423 4 C -2.462634 -2.513832 0.502237 -0.001032 0.000025 0.000060 5 H -4.079771 -3.570977 1.138667 -0.000028 -0.000084 0.000263 6 C -1.761879 4.303543 0.289533 0.000085 0.000094 0.000066 7 H -3.052396 5.444111 -0.809133 -0.000016 -0.000004 -0.000023 8 H -2.199309 4.029280 2.266746 -0.000048 -0.000019 -0.000013 9 C 0.268002 3.264941 -0.767045 0.000040 -0.000131 -0.000059 10 H 0.681545 3.592847 -2.748771 0.000001 0.000027 0.000018 11 C 2.150422 1.766343 0.608972 -0.000033 -0.000003 -0.000016 12 O 4.545373 2.697708 0.618182 0.000015 -0.000002 0.000008 13 N -2.543335 -2.143440 -2.186055 0.007534 0.002188 -0.000041 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 13 xyz: 1(-) wall time: 15897.0 date: Tue Feb 16 05:47:02 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34687E-06 Largest S eigenvalue : 8.00579E-06 Time after variat. SCF: 15901.3 Time prior to 1st pass: 15901.4 Total DFT energy = -588.527248379987 One electron energy = -2020.772202631783 Coulomb energy = 894.593581156950 Exchange-Corr. energy = -76.371992569944 Nuclear repulsion energy = 614.023365664790 Numeric. integr. density = 81.999991157704 Total iterative time = 165.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000033 -0.000112 -0.000160 2 C 1.707071 -0.394780 1.905678 -0.000085 0.000228 0.000264 3 C -0.634356 -1.783429 2.112447 0.000006 -0.000329 0.000038 4 C -2.462634 -2.513832 0.502237 0.000842 0.000199 0.000126 5 H -4.079771 -3.570977 1.138667 0.000006 0.000046 -0.000301 6 C -1.761879 4.303543 0.289533 0.000051 0.000089 0.000042 7 H -3.052396 5.444111 -0.809133 -0.000017 -0.000016 -0.000019 8 H -2.199309 4.029280 2.266746 -0.000044 -0.000017 -0.000017 9 C 0.268002 3.264941 -0.767045 0.000043 -0.000103 -0.000047 10 H 0.681545 3.592847 -2.748771 0.000007 0.000064 0.000004 11 C 2.150422 1.766343 0.608972 -0.000046 -0.000043 0.000031 12 O 4.545373 2.697708 0.618182 0.000063 0.000022 -0.000010 13 N -2.563335 -2.143440 -2.186055 -0.007359 -0.002501 -0.000177 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 13 xyz: 2(+) wall time: 16157.6 date: Tue Feb 16 05:51:23 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34787E-06 Largest S eigenvalue : 8.04518E-06 Time after variat. SCF: 16162.0 Time prior to 1st pass: 16162.1 Total DFT energy = -588.527268816331 One electron energy = -2020.905695405503 Coulomb energy = 894.655802829817 Exchange-Corr. energy = -76.372010573885 Nuclear repulsion energy = 614.094634333240 Numeric. integr. density = 81.999989866357 Total iterative time = 158.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000038 -0.000114 -0.000122 2 C 1.707071 -0.394780 1.905678 -0.000139 0.000127 0.000283 3 C -0.634356 -1.783429 2.112447 0.000199 -0.000135 -0.000233 4 C -2.462634 -2.513832 0.502237 -0.000237 -0.000822 0.000081 5 H -4.079771 -3.570977 1.138667 -0.000000 -0.000051 0.000171 6 C -1.761879 4.303543 0.289533 0.000060 0.000086 0.000061 7 H -3.052396 5.444111 -0.809133 -0.000014 -0.000011 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000018 -0.000013 9 C 0.268002 3.264941 -0.767045 0.000040 -0.000156 -0.000072 10 H 0.681545 3.592847 -2.748771 0.000004 0.000039 0.000013 11 C 2.150422 1.766343 0.608972 -0.000032 0.000013 -0.000046 12 O 4.545373 2.697708 0.618182 0.000022 -0.000004 0.000014 13 N -2.553335 -2.133440 -2.186055 0.002445 0.003332 -0.000535 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 13 xyz: 2(-) wall time: 16410.7 date: Tue Feb 16 05:55:36 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34556E-06 Largest S eigenvalue : 8.03119E-06 Time after variat. SCF: 16415.1 Time prior to 1st pass: 16415.2 Total DFT energy = -588.527265621426 One electron energy = -2020.770248881274 Coulomb energy = 894.591429614563 Exchange-Corr. energy = -76.371868495376 Nuclear repulsion energy = 614.023422140661 Numeric. integr. density = 81.999991150903 Total iterative time = 160.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000024 -0.000117 -0.000153 2 C 1.707071 -0.394780 1.905678 -0.000130 0.000318 0.000281 3 C -0.634356 -1.783429 2.112447 -0.000016 -0.000278 -0.000152 4 C -2.462634 -2.513832 0.502237 0.000050 0.001047 0.000101 5 H -4.079771 -3.570977 1.138667 -0.000021 0.000011 -0.000209 6 C -1.761879 4.303543 0.289533 0.000076 0.000097 0.000047 7 H -3.052396 5.444111 -0.809133 -0.000019 -0.000010 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000018 -0.000017 9 C 0.268002 3.264941 -0.767045 0.000042 -0.000079 -0.000034 10 H 0.681545 3.592847 -2.748771 0.000003 0.000052 0.000009 11 C 2.150422 1.766343 0.608972 -0.000048 -0.000061 0.000061 12 O 4.545373 2.697708 0.618182 0.000056 0.000024 -0.000016 13 N -2.553335 -2.153440 -2.186055 -0.002239 -0.003646 0.000433 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 13 xyz: 3(+) wall time: 16665.0 date: Tue Feb 16 05:59:50 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34493E-06 Largest S eigenvalue : 8.05319E-06 Time after variat. SCF: 16669.4 Time prior to 1st pass: 16669.4 Total DFT energy = -588.527253431277 One electron energy = -2020.858529212119 Coulomb energy = 894.633696108188 Exchange-Corr. energy = -76.370512044971 Nuclear repulsion energy = 614.068091717626 Numeric. integr. density = 81.999991399584 Total iterative time = 167.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000002 -0.000156 -0.000142 2 C 1.707071 -0.394780 1.905678 0.000012 0.000503 0.000154 3 C -0.634356 -1.783429 2.112447 -0.000312 -0.000391 -0.000598 4 C -2.462634 -2.513832 0.502237 0.000237 0.000342 -0.001255 5 H -4.079771 -3.570977 1.138667 -0.000046 -0.000037 -0.000167 6 C -1.761879 4.303543 0.289533 0.000087 0.000108 0.000026 7 H -3.052396 5.444111 -0.809133 -0.000027 -0.000008 -0.000023 8 H -2.199309 4.029280 2.266746 -0.000045 -0.000021 -0.000015 9 C 0.268002 3.264941 -0.767045 0.000033 -0.000075 -0.000034 10 H 0.681545 3.592847 -2.748771 -0.000006 0.000063 0.000007 11 C 2.150422 1.766343 0.608972 -0.000160 -0.000245 0.000160 12 O 4.545373 2.697708 0.618182 0.000168 0.000102 -0.000040 13 N -2.553335 -2.143440 -2.176055 0.000194 -0.000633 0.006306 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 13 xyz: 3(-) wall time: 16929.4 date: Tue Feb 16 06:04:14 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34854E-06 Largest S eigenvalue : 8.02331E-06 Time after variat. SCF: 16933.8 Time prior to 1st pass: 16933.9 Total DFT energy = -588.527252682429 One electron energy = -2020.818799419187 Coulomb energy = 894.614106564252 Exchange-Corr. energy = -76.373429908923 Nuclear repulsion energy = 614.050870081429 Numeric. integr. density = 81.999989508672 Total iterative time = 154.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000060 -0.000077 -0.000131 2 C 1.707071 -0.394780 1.905678 -0.000279 -0.000052 0.000406 3 C -0.634356 -1.783429 2.112447 0.000494 -0.000022 0.000207 4 C -2.462634 -2.513832 0.502237 -0.000428 -0.000107 0.001368 5 H -4.079771 -3.570977 1.138667 0.000026 -0.000001 0.000126 6 C -1.761879 4.303543 0.289533 0.000050 0.000074 0.000079 7 H -3.052396 5.444111 -0.809133 -0.000008 -0.000011 -0.000019 8 H -2.199309 4.029280 2.266746 -0.000048 -0.000015 -0.000013 9 C 0.268002 3.264941 -0.767045 0.000052 -0.000163 -0.000072 10 H 0.681545 3.592847 -2.748771 0.000013 0.000028 0.000017 11 C 2.150422 1.766343 0.608972 0.000084 0.000201 -0.000145 12 O 4.545373 2.697708 0.618182 -0.000095 -0.000082 0.000036 13 N -2.553335 -2.143440 -2.196055 -0.000007 0.000307 -0.006340 14 O -0.740527 -1.202966 -3.297358 0.000000 0.000000 0.000000 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 14 xyz: 1(+) wall time: 17183.2 date: Tue Feb 16 06:08:28 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34852E-06 Largest S eigenvalue : 8.04070E-06 Time after variat. SCF: 17187.6 Time prior to 1st pass: 17187.7 Total DFT energy = -588.527264315163 One electron energy = -2020.655369090370 Coulomb energy = 894.533275114694 Exchange-Corr. energy = -76.368397293151 Nuclear repulsion energy = 613.963226953664 Numeric. integr. density = 81.999991655789 Total iterative time = 156.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000027 -0.000127 -0.000149 2 C 1.707071 -0.394780 1.905678 -0.000082 0.000303 0.000236 3 C -0.634356 -1.783429 2.112447 -0.000023 -0.000277 -0.000263 4 C -2.462634 -2.513832 0.502237 -0.000101 -0.000043 0.000491 5 H -4.079771 -3.570977 1.138667 0.000018 -0.000024 -0.000020 6 C -1.761879 4.303543 0.289533 0.000067 0.000095 0.000043 7 H -3.052396 5.444111 -0.809133 -0.000018 -0.000012 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000018 -0.000015 9 C 0.268002 3.264941 -0.767045 0.000030 -0.000103 -0.000051 10 H 0.681545 3.592847 -2.748771 0.000001 0.000055 0.000008 11 C 2.150422 1.766343 0.608972 -0.000077 -0.000087 0.000026 12 O 4.545373 2.697708 0.618182 0.000079 0.000033 -0.000016 13 N -2.553335 -2.143440 -2.186055 -0.003008 -0.001347 0.001233 14 O -0.730527 -1.202966 -3.297358 0.004072 0.001931 -0.001714 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 14 xyz: 1(-) wall time: 17442.6 date: Tue Feb 16 06:12:48 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34494E-06 Largest S eigenvalue : 8.03554E-06 Time after variat. SCF: 17447.0 Time prior to 1st pass: 17447.0 Total DFT energy = -588.527263702967 One electron energy = -2021.022734779211 Coulomb energy = 894.715051763313 Exchange-Corr. energy = -76.375547019786 Nuclear repulsion energy = 614.155966332718 Numeric. integr. density = 81.999989180905 Total iterative time = 155.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000035 -0.000104 -0.000125 2 C 1.707071 -0.394780 1.905678 -0.000188 0.000142 0.000328 3 C -0.634356 -1.783429 2.112447 0.000208 -0.000136 -0.000122 4 C -2.462634 -2.513832 0.502237 -0.000088 0.000270 -0.000308 5 H -4.079771 -3.570977 1.138667 -0.000039 -0.000014 -0.000019 6 C -1.761879 4.303543 0.289533 0.000068 0.000088 0.000065 7 H -3.052396 5.444111 -0.809133 -0.000014 -0.000008 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000047 -0.000018 -0.000016 9 C 0.268002 3.264941 -0.767045 0.000053 -0.000132 -0.000055 10 H 0.681545 3.592847 -2.748771 0.000006 0.000036 0.000014 11 C 2.150422 1.766343 0.608972 -0.000002 0.000040 -0.000011 12 O 4.545373 2.697708 0.618182 -0.000002 -0.000012 0.000013 13 N -2.553335 -2.143440 -2.186055 0.003294 0.001086 -0.001384 14 O -0.750527 -1.202966 -3.297358 -0.004181 -0.001892 0.001807 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 14 xyz: 2(+) wall time: 17692.1 date: Tue Feb 16 06:16:57 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34475E-06 Largest S eigenvalue : 8.04242E-06 Time after variat. SCF: 17696.5 Time prior to 1st pass: 17696.6 Total DFT energy = -588.527277155174 One electron energy = -2020.803638972451 Coulomb energy = 894.610285899771 Exchange-Corr. energy = -76.370342113793 Nuclear repulsion energy = 614.036418031299 Numeric. integr. density = 81.999992632612 Total iterative time = 94.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000035 -0.000113 -0.000154 2 C 1.707071 -0.394780 1.905678 -0.000091 0.000261 0.000299 3 C -0.634356 -1.783429 2.112447 -0.000013 -0.000274 -0.000246 4 C -2.462634 -2.513832 0.502237 -0.000204 0.000187 0.000447 5 H -4.079771 -3.570977 1.138667 -0.000001 0.000019 -0.000012 6 C -1.761879 4.303543 0.289533 0.000043 0.000100 0.000049 7 H -3.052396 5.444111 -0.809133 -0.000017 -0.000015 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000042 -0.000017 -0.000016 9 C 0.268002 3.264941 -0.767045 0.000019 -0.000119 -0.000057 10 H 0.681545 3.592847 -2.748771 0.000009 0.000047 -0.000032 11 C 2.150422 1.766343 0.608972 -0.000073 -0.000098 0.000035 12 O 4.545373 2.697708 0.618182 0.000094 0.000034 -0.000010 13 N -2.553335 -2.143440 -2.186055 -0.001274 -0.001635 0.000628 14 O -0.740527 -1.192966 -3.297358 0.001977 0.001409 -0.001038 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 14 xyz: 2(-) wall time: 17883.4 date: Tue Feb 16 06:20:08 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34870E-06 Largest S eigenvalue : 8.03383E-06 Time after variat. SCF: 17887.8 Time prior to 1st pass: 17887.9 Total DFT energy = -588.527277924504 One electron energy = -2020.872234378891 Coulomb energy = 894.636456822300 Exchange-Corr. energy = -76.373577953603 Nuclear repulsion energy = 614.082077585690 Numeric. integr. density = 81.999988231700 Total iterative time = 96.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000030 -0.000119 -0.000125 2 C 1.707071 -0.394780 1.905678 -0.000177 0.000175 0.000274 3 C -0.634356 -1.783429 2.112447 0.000192 -0.000141 -0.000142 4 C -2.462634 -2.513832 0.502237 0.000017 0.000035 -0.000250 5 H -4.079771 -3.570977 1.138667 -0.000018 -0.000056 -0.000029 6 C -1.761879 4.303543 0.289533 0.000086 0.000087 0.000061 7 H -3.052396 5.444111 -0.809133 -0.000015 -0.000006 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000050 -0.000019 -0.000013 9 C 0.268002 3.264941 -0.767045 0.000062 -0.000113 -0.000055 10 H 0.681545 3.592847 -2.748771 -0.000001 0.000044 0.000051 11 C 2.150422 1.766343 0.608972 -0.000009 0.000044 -0.000017 12 O 4.545373 2.697708 0.618182 -0.000006 -0.000011 0.000007 13 N -2.553335 -2.143440 -2.186055 0.001514 0.001325 -0.000714 14 O -0.740527 -1.212966 -3.297358 -0.002001 -0.001293 0.001070 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 14 xyz: 3(+) wall time: 18088.0 date: Tue Feb 16 06:23:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34780E-06 Largest S eigenvalue : 8.02792E-06 Time after variat. SCF: 18092.4 Time prior to 1st pass: 18092.5 Total DFT energy = -588.527272989819 One electron energy = -2021.124168616262 Coulomb energy = 894.766517718903 Exchange-Corr. energy = -76.374280216981 Nuclear repulsion energy = 614.204658124522 Numeric. integr. density = 81.999988410512 Total iterative time = 165.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000048 -0.000112 -0.000142 2 C 1.707071 -0.394780 1.905678 -0.000174 0.000153 0.000303 3 C -0.634356 -1.783429 2.112447 0.000188 -0.000157 -0.000146 4 C -2.462634 -2.513832 0.502237 0.000299 0.000371 -0.000308 5 H -4.079771 -3.570977 1.138667 -0.000019 0.000003 -0.000098 6 C -1.761879 4.303543 0.289533 0.000071 0.000085 0.000063 7 H -3.052396 5.444111 -0.809133 -0.000015 -0.000011 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000049 -0.000018 -0.000015 9 C 0.268002 3.264941 -0.767045 0.000036 -0.000124 -0.000070 10 H 0.681545 3.592847 -2.748771 0.000005 0.000034 0.000015 11 C 2.150422 1.766343 0.608972 -0.000024 0.000025 -0.000052 12 O 4.545373 2.697708 0.618182 -0.000010 -0.000026 0.000011 13 N -2.553335 -2.143440 -2.186055 0.001555 0.000684 -0.002332 14 O -0.740527 -1.202966 -3.287358 -0.001785 -0.000975 0.002310 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 14 xyz: 3(-) wall time: 18345.7 date: Tue Feb 16 06:27:51 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34568E-06 Largest S eigenvalue : 8.04823E-06 Time after variat. SCF: 18350.1 Time prior to 1st pass: 18350.2 Total DFT energy = -588.527273447947 One electron energy = -2020.553181157928 Coulomb energy = 894.481443121723 Exchange-Corr. energy = -76.369636333342 Nuclear repulsion energy = 613.914100921600 Numeric. integr. density = 81.999992439944 Total iterative time = 167.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000015 -0.000120 -0.000133 2 C 1.707071 -0.394780 1.905678 -0.000096 0.000291 0.000262 3 C -0.634356 -1.783429 2.112447 -0.000003 -0.000255 -0.000239 4 C -2.462634 -2.513832 0.502237 -0.000481 -0.000142 0.000488 5 H -4.079771 -3.570977 1.138667 -0.000002 -0.000040 0.000057 6 C -1.761879 4.303543 0.289533 0.000064 0.000098 0.000044 7 H -3.052396 5.444111 -0.809133 -0.000019 -0.000009 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000044 -0.000019 -0.000015 9 C 0.268002 3.264941 -0.767045 0.000045 -0.000112 -0.000036 10 H 0.681545 3.592847 -2.748771 0.000003 0.000057 0.000007 11 C 2.150422 1.766343 0.608972 -0.000055 -0.000071 0.000066 12 O 4.545373 2.697708 0.618182 0.000088 0.000047 -0.000014 13 N -2.553335 -2.143440 -2.186055 -0.001325 -0.000984 0.002233 14 O -0.740527 -1.202966 -3.307358 0.001743 0.001061 -0.002270 15 O -4.498243 -2.878850 -3.243095 0.000000 0.000000 0.000000 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 15 xyz: 1(+) wall time: 18612.7 date: Tue Feb 16 06:32:18 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34338E-06 Largest S eigenvalue : 8.04599E-06 Time after variat. SCF: 18617.1 Time prior to 1st pass: 18617.2 Total DFT energy = -588.527262971595 One electron energy = -2021.168894183670 Coulomb energy = 894.791660496111 Exchange-Corr. energy = -76.375816186241 Nuclear repulsion energy = 614.225786902205 Numeric. integr. density = 81.999990860132 Total iterative time = 163.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000043 -0.000098 -0.000153 2 C 1.707071 -0.394780 1.905678 -0.000142 0.000167 0.000306 3 C -0.634356 -1.783429 2.112447 0.000187 -0.000169 -0.000169 4 C -2.462634 -2.513832 0.502237 -0.000293 -0.000009 -0.000347 5 H -4.079771 -3.570977 1.138667 -0.000003 0.000001 -0.000024 6 C -1.761879 4.303543 0.289533 0.000055 0.000083 0.000052 7 H -3.052396 5.444111 -0.809133 -0.000016 -0.000013 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000045 -0.000016 -0.000016 9 C 0.268002 3.264941 -0.767045 0.000052 -0.000136 -0.000047 10 H 0.681545 3.592847 -2.748771 0.000006 0.000054 0.000005 11 C 2.150422 1.766343 0.608972 -0.000017 0.000021 -0.000006 12 O 4.545373 2.697708 0.618182 0.000023 -0.000003 -0.000002 13 N -2.553335 -2.143440 -2.186055 -0.003347 -0.001203 -0.001468 14 O -0.740527 -1.202966 -3.297358 -0.000933 -0.000443 -0.000065 15 O -4.488243 -2.878850 -3.243095 0.004419 0.001661 0.001947 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 15 xyz: 1(-) wall time: 18878.5 date: Tue Feb 16 06:36:43 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35011E-06 Largest S eigenvalue : 8.03022E-06 Time after variat. SCF: 18882.9 Time prior to 1st pass: 18883.0 Total DFT energy = -588.527262119846 One electron energy = -2020.509737067986 Coulomb energy = 894.456982947565 Exchange-Corr. energy = -76.368136245736 Nuclear repulsion energy = 613.893628246312 Numeric. integr. density = 81.999990023268 Total iterative time = 166.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000019 -0.000133 -0.000122 2 C 1.707071 -0.394780 1.905678 -0.000128 0.000277 0.000258 3 C -0.634356 -1.783429 2.112447 -0.000003 -0.000244 -0.000216 4 C -2.462634 -2.513832 0.502237 0.000106 0.000233 0.000529 5 H -4.079771 -3.570977 1.138667 -0.000018 -0.000038 -0.000016 6 C -1.761879 4.303543 0.289533 0.000080 0.000099 0.000056 7 H -3.052396 5.444111 -0.809133 -0.000017 -0.000007 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000048 -0.000020 -0.000014 9 C 0.268002 3.264941 -0.767045 0.000031 -0.000098 -0.000058 10 H 0.681545 3.592847 -2.748771 0.000001 0.000037 0.000017 11 C 2.150422 1.766343 0.608972 -0.000061 -0.000067 0.000021 12 O 4.545373 2.697708 0.618182 0.000054 0.000024 -0.000002 13 N -2.553335 -2.143440 -2.186055 0.003424 0.000830 0.001312 14 O -0.740527 -1.202966 -3.297358 0.000915 0.000543 0.000085 15 O -4.508243 -2.878850 -3.243095 -0.004422 -0.001539 -0.001848 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 15 xyz: 2(+) wall time: 19144.5 date: Tue Feb 16 06:41:10 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34093E-06 Largest S eigenvalue : 8.05677E-06 Time after variat. SCF: 19149.0 Time prior to 1st pass: 19149.0 Total DFT energy = -588.527278896631 One electron energy = -2020.983326822632 Coulomb energy = 894.696270774312 Exchange-Corr. energy = -76.373122025532 Nuclear repulsion energy = 614.132899177221 Numeric. integr. density = 81.999989968590 Total iterative time = 96.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000028 -0.000099 -0.000143 2 C 1.707071 -0.394780 1.905678 -0.000135 0.000172 0.000331 3 C -0.634356 -1.783429 2.112447 0.000101 -0.000174 -0.000194 4 C -2.462634 -2.513832 0.502237 -0.000211 0.000301 0.000010 5 H -4.079771 -3.570977 1.138667 0.000020 -0.000003 -0.000033 6 C -1.761879 4.303543 0.289533 0.000056 0.000099 0.000059 7 H -3.052396 5.444111 -0.809133 -0.000016 -0.000010 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000019 -0.000013 9 C 0.268002 3.264941 -0.767045 0.000034 -0.000112 -0.000039 10 H 0.681545 3.592847 -2.748771 0.000009 0.000048 -0.000008 11 C 2.150422 1.766343 0.608972 -0.000021 0.000013 -0.000025 12 O 4.545373 2.697708 0.618182 0.000040 0.000002 0.000004 13 N -2.553335 -2.143440 -2.186055 -0.001095 -0.001423 -0.000455 14 O -0.740527 -1.202966 -3.297358 -0.000439 0.000132 -0.000111 15 O -4.498243 -2.868850 -3.243095 0.001616 0.000990 0.000635 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 15 xyz: 2(-) wall time: 19340.5 date: Tue Feb 16 06:44:25 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35256E-06 Largest S eigenvalue : 8.01956E-06 Time after variat. SCF: 19344.9 Time prior to 1st pass: 19345.0 Total DFT energy = -588.527280457756 One electron energy = -2020.691062030765 Coulomb energy = 894.548777302928 Exchange-Corr. energy = -76.370477497730 Nuclear repulsion energy = 613.985481767811 Numeric. integr. density = 81.999990963219 Total iterative time = 169.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000032 -0.000125 -0.000128 2 C 1.707071 -0.394780 1.905678 -0.000123 0.000259 0.000265 3 C -0.634356 -1.783429 2.112447 0.000069 -0.000250 -0.000207 4 C -2.462634 -2.513832 0.502237 0.000021 -0.000082 0.000172 5 H -4.079771 -3.570977 1.138667 -0.000025 -0.000023 -0.000011 6 C -1.761879 4.303543 0.289533 0.000064 0.000092 0.000053 7 H -3.052396 5.444111 -0.809133 -0.000017 -0.000010 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000018 -0.000014 9 C 0.268002 3.264941 -0.767045 0.000044 -0.000123 -0.000059 10 H 0.681545 3.592847 -2.748771 0.000003 0.000044 0.000012 11 C 2.150422 1.766343 0.608972 -0.000053 -0.000047 0.000020 12 O 4.545373 2.697708 0.618182 0.000050 0.000018 -0.000002 13 N -2.553335 -2.143440 -2.186055 0.001088 0.001016 0.000383 14 O -0.740527 -1.202966 -3.297358 0.000521 0.000014 0.000076 15 O -4.498243 -2.888850 -3.243095 -0.001656 -0.000886 -0.000564 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 15 xyz: 3(+) wall time: 19606.1 date: Tue Feb 16 06:48:51 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34950E-06 Largest S eigenvalue : 8.02730E-06 Time after variat. SCF: 19610.5 Time prior to 1st pass: 19610.6 Total DFT energy = -588.527273259398 One electron energy = -2021.039379360422 Coulomb energy = 894.725783390937 Exchange-Corr. energy = -76.374159854342 Nuclear repulsion energy = 614.160482564428 Numeric. integr. density = 81.999991279150 Total iterative time = 164.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000047 -0.000105 -0.000140 2 C 1.707071 -0.394780 1.905678 -0.000160 0.000147 0.000319 3 C -0.634356 -1.783429 2.112447 0.000184 -0.000132 -0.000216 4 C -2.462634 -2.513832 0.502237 -0.000696 -0.000051 -0.000430 5 H -4.079771 -3.570977 1.138667 -0.000030 -0.000027 -0.000018 6 C -1.761879 4.303543 0.289533 0.000062 0.000086 0.000061 7 H -3.052396 5.444111 -0.809133 -0.000013 -0.000012 -0.000019 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000017 -0.000017 9 C 0.268002 3.264941 -0.767045 0.000041 -0.000127 -0.000056 10 H 0.681545 3.592847 -2.748771 0.000007 0.000043 0.000008 11 C 2.150422 1.766343 0.608972 -0.000009 0.000034 -0.000030 12 O 4.545373 2.697708 0.618182 0.000004 -0.000018 0.000010 13 N -2.553335 -2.143440 -2.186055 -0.001416 -0.000659 -0.002229 14 O -0.740527 -1.202966 -3.297358 0.000160 0.000122 0.000486 15 O -4.498243 -2.878850 -3.233095 0.001859 0.000619 0.002285 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 15 xyz: 3(-) wall time: 19867.5 date: Tue Feb 16 06:53:13 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34401E-06 Largest S eigenvalue : 8.04896E-06 Time after variat. SCF: 19871.9 Time prior to 1st pass: 19872.0 Total DFT energy = -588.527273453587 One electron energy = -2020.637802418378 Coulomb energy = 894.522115282884 Exchange-Corr. energy = -76.369755615937 Nuclear repulsion energy = 613.958169297846 Numeric. integr. density = 81.999989641024 Total iterative time = 168.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000015 -0.000127 -0.000134 2 C 1.707071 -0.394780 1.905678 -0.000110 0.000297 0.000246 3 C -0.634356 -1.783429 2.112447 0.000001 -0.000281 -0.000169 4 C -2.462634 -2.513832 0.502237 0.000501 0.000275 0.000608 5 H -4.079771 -3.570977 1.138667 0.000008 -0.000011 -0.000022 6 C -1.761879 4.303543 0.289533 0.000073 0.000097 0.000047 7 H -3.052396 5.444111 -0.809133 -0.000020 -0.000008 -0.000022 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000019 -0.000013 9 C 0.268002 3.264941 -0.767045 0.000042 -0.000108 -0.000050 10 H 0.681545 3.592847 -2.748771 -0.000000 0.000047 0.000014 11 C 2.150422 1.766343 0.608972 -0.000069 -0.000080 0.000045 12 O 4.545373 2.697708 0.618182 0.000073 0.000038 -0.000013 13 N -2.553335 -2.143440 -2.186055 0.001574 0.000328 0.002133 14 O -0.740527 -1.202966 -3.297358 -0.000160 -0.000012 -0.000462 15 O -4.498243 -2.878850 -3.253095 -0.001952 -0.000548 -0.002247 16 H 3.911265 -3.030549 3.165138 0.000000 0.000000 0.000000 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 16 xyz: 1(+) wall time: 20134.6 date: Tue Feb 16 06:57:40 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34772E-06 Largest S eigenvalue : 8.04916E-06 Time after variat. SCF: 20139.0 Time prior to 1st pass: 20139.1 Total DFT energy = -588.527281395918 One electron energy = -2020.815724192863 Coulomb energy = 894.614860061118 Exchange-Corr. energy = -76.371788507715 Nuclear repulsion energy = 614.045371243541 Numeric. integr. density = 81.999990114111 Total iterative time = 100.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000331 0.000409 -0.000253 2 C 1.707071 -0.394780 1.905678 -0.000259 0.000543 0.000292 3 C -0.634356 -1.783429 2.112447 0.000119 -0.000173 -0.000187 4 C -2.462634 -2.513832 0.502237 -0.000105 0.000104 0.000069 5 H -4.079771 -3.570977 1.138667 -0.000013 -0.000021 -0.000017 6 C -1.761879 4.303543 0.289533 0.000076 0.000086 0.000048 7 H -3.052396 5.444111 -0.809133 -0.000017 -0.000008 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000047 -0.000018 -0.000014 9 C 0.268002 3.264941 -0.767045 0.000053 -0.000131 -0.000063 10 H 0.681545 3.592847 -2.748771 -0.000000 0.000048 0.000019 11 C 2.150422 1.766343 0.608972 -0.000063 -0.000001 -0.000018 12 O 4.545373 2.697708 0.618182 0.000026 0.000007 0.000011 13 N -2.553335 -2.143440 -2.186055 0.000142 -0.000140 -0.000041 14 O -0.740527 -1.202966 -3.297358 -0.000020 0.000048 0.000027 15 O -4.498243 -2.878850 -3.243095 -0.000090 0.000018 0.000001 16 H 3.921265 -3.030549 3.165138 0.000520 -0.000822 0.000158 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 16 xyz: 1(-) wall time: 20333.9 date: Tue Feb 16 07:00:59 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34569E-06 Largest S eigenvalue : 8.02717E-06 Time after variat. SCF: 20338.3 Time prior to 1st pass: 20338.4 Total DFT energy = -588.527282911914 One electron energy = -2020.860574835536 Coulomb energy = 894.632087156175 Exchange-Corr. energy = -76.372126979538 Nuclear repulsion energy = 614.073331746986 Numeric. integr. density = 81.999990824872 Total iterative time = 99.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000259 -0.000621 -0.000019 2 C 1.707071 -0.394780 1.905678 -0.000016 -0.000096 0.000261 3 C -0.634356 -1.783429 2.112447 0.000072 -0.000235 -0.000192 4 C -2.462634 -2.513832 0.502237 -0.000084 0.000122 0.000112 5 H -4.079771 -3.570977 1.138667 -0.000014 -0.000021 -0.000021 6 C -1.761879 4.303543 0.289533 0.000066 0.000093 0.000057 7 H -3.052396 5.444111 -0.809133 -0.000016 -0.000011 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000045 -0.000018 -0.000017 9 C 0.268002 3.264941 -0.767045 0.000031 -0.000104 -0.000047 10 H 0.681545 3.592847 -2.748771 0.000005 0.000042 0.000012 11 C 2.150422 1.766343 0.608972 -0.000017 -0.000047 0.000039 12 O 4.545373 2.697708 0.618182 0.000047 0.000014 -0.000016 13 N -2.553335 -2.143440 -2.186055 0.000139 -0.000143 -0.000042 14 O -0.740527 -1.202966 -3.297358 -0.000023 0.000046 0.000017 15 O -4.498243 -2.878850 -3.243095 -0.000083 0.000022 -0.000002 16 H 3.901265 -3.030549 3.165138 -0.000352 0.000890 -0.000081 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 16 xyz: 2(+) wall time: 20531.1 date: Tue Feb 16 07:04:16 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34531E-06 Largest S eigenvalue : 8.04019E-06 Time after variat. SCF: 20535.5 Time prior to 1st pass: 20535.6 Total DFT energy = -588.527257300163 One electron energy = -2020.892191195602 Coulomb energy = 894.646095032310 Exchange-Corr. energy = -76.373526775382 Nuclear repulsion energy = 614.092365638510 Numeric. integr. density = 81.999991411980 Total iterative time = 99.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 0.000832 -0.005039 -0.000957 2 C 1.707071 -0.394780 1.905678 -0.000110 0.000089 0.000306 3 C -0.634356 -1.783429 2.112447 0.000071 -0.000181 -0.000193 4 C -2.462634 -2.513832 0.502237 -0.000090 0.000106 0.000101 5 H -4.079771 -3.570977 1.138667 -0.000014 -0.000023 -0.000021 6 C -1.761879 4.303543 0.289533 0.000050 0.000102 0.000059 7 H -3.052396 5.444111 -0.809133 -0.000017 -0.000013 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000044 -0.000017 -0.000016 9 C 0.268002 3.264941 -0.767045 0.000035 -0.000108 -0.000048 10 H 0.681545 3.592847 -2.748771 0.000008 0.000047 0.000002 11 C 2.150422 1.766343 0.608972 -0.000045 -0.000053 0.000013 12 O 4.545373 2.697708 0.618182 0.000078 0.000021 -0.000004 13 N -2.553335 -2.143440 -2.186055 0.000134 -0.000139 -0.000049 14 O -0.740527 -1.202966 -3.297358 -0.000017 0.000046 0.000016 15 O -4.498243 -2.878850 -3.243095 -0.000089 0.000019 0.000000 16 H 3.911265 -3.020549 3.165138 -0.000803 0.005073 0.000850 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 16 xyz: 2(-) wall time: 20726.0 date: Tue Feb 16 07:07:31 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34817E-06 Largest S eigenvalue : 8.03603E-06 Time after variat. SCF: 20730.4 Time prior to 1st pass: 20730.5 Total DFT energy = -588.527258670214 One electron energy = -2020.784913910807 Coulomb energy = 894.601364142778 Exchange-Corr. energy = -76.370410693910 Nuclear repulsion energy = 614.026701791726 Numeric. integr. density = 81.999989533227 Total iterative time = 97.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000854 0.004628 0.000644 2 C 1.707071 -0.394780 1.905678 -0.000164 0.000360 0.000247 3 C -0.634356 -1.783429 2.112447 0.000120 -0.000226 -0.000186 4 C -2.462634 -2.513832 0.502237 -0.000101 0.000119 0.000080 5 H -4.079771 -3.570977 1.138667 -0.000013 -0.000018 -0.000017 6 C -1.761879 4.303543 0.289533 0.000092 0.000078 0.000046 7 H -3.052396 5.444111 -0.809133 -0.000016 -0.000007 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000048 -0.000019 -0.000015 9 C 0.268002 3.264941 -0.767045 0.000049 -0.000127 -0.000062 10 H 0.681545 3.592847 -2.748771 -0.000003 0.000043 0.000028 11 C 2.150422 1.766343 0.608972 -0.000036 0.000005 0.000008 12 O 4.545373 2.697708 0.618182 -0.000005 -0.000001 -0.000000 13 N -2.553335 -2.143440 -2.186055 0.000144 -0.000144 -0.000034 14 O -0.740527 -1.202966 -3.297358 -0.000025 0.000049 0.000027 15 O -4.498243 -2.878850 -3.243095 -0.000083 0.000021 -0.000001 16 H 3.911265 -3.040549 3.165138 0.000922 -0.004809 -0.000728 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 16 xyz: 3(+) wall time: 20922.4 date: Tue Feb 16 07:10:47 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34179E-06 Largest S eigenvalue : 8.04394E-06 Time after variat. SCF: 20926.8 Time prior to 1st pass: 20926.9 Total DFT energy = -588.527282206310 One electron energy = -2020.834336622652 Coulomb energy = 894.622888749190 Exchange-Corr. energy = -76.372340338134 Nuclear repulsion energy = 614.056506005287 Numeric. integr. density = 81.999990378411 Total iterative time = 109.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000009 -0.001244 -0.000477 2 C 1.707071 -0.394780 1.905678 -0.000238 0.000555 0.000239 3 C -0.634356 -1.783429 2.112447 0.000085 -0.000211 -0.000186 4 C -2.462634 -2.513832 0.502237 -0.000102 0.000107 0.000086 5 H -4.079771 -3.570977 1.138667 -0.000011 -0.000019 -0.000019 6 C -1.761879 4.303543 0.289533 0.000076 0.000086 0.000050 7 H -3.052396 5.444111 -0.809133 -0.000014 -0.000011 -0.000018 8 H -2.199309 4.029280 2.266746 -0.000047 -0.000018 -0.000015 9 C 0.268002 3.264941 -0.767045 0.000043 -0.000110 -0.000070 10 H 0.681545 3.592847 -2.748771 -0.000001 0.000045 0.000018 11 C 2.150422 1.766343 0.608972 -0.000056 0.000014 -0.000006 12 O 4.545373 2.697708 0.618182 0.000014 0.000005 -0.000000 13 N -2.553335 -2.143440 -2.186055 0.000111 -0.000153 -0.000043 14 O -0.740527 -1.202966 -3.297358 -0.000006 0.000052 0.000016 15 O -4.498243 -2.878850 -3.243095 -0.000073 0.000027 0.000006 16 H 3.911265 -3.030549 3.175138 0.000202 0.000819 0.000442 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 16 xyz: 3(-) wall time: 21151.7 date: Tue Feb 16 07:14:37 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35167E-06 Largest S eigenvalue : 8.03232E-06 Time after variat. SCF: 21160.9 Time prior to 1st pass: 21160.9 Total DFT energy = -588.527282905723 One electron energy = -2020.841888035265 Coulomb energy = 894.624013352165 Exchange-Corr. energy = -76.371579766543 Nuclear repulsion energy = 614.062171543920 Numeric. integr. density = 81.999990554191 Total iterative time = 114.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000047 0.001022 0.000226 2 C 1.707071 -0.394780 1.905678 -0.000039 -0.000102 0.000311 3 C -0.634356 -1.783429 2.112447 0.000098 -0.000204 -0.000195 4 C -2.462634 -2.513832 0.502237 -0.000093 0.000116 0.000093 5 H -4.079771 -3.570977 1.138667 -0.000016 -0.000022 -0.000018 6 C -1.761879 4.303543 0.289533 0.000069 0.000092 0.000052 7 H -3.052396 5.444111 -0.809133 -0.000017 -0.000011 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000018 -0.000017 9 C 0.268002 3.264941 -0.767045 0.000038 -0.000127 -0.000037 10 H 0.681545 3.592847 -2.748771 0.000005 0.000044 0.000017 11 C 2.150422 1.766343 0.608972 -0.000010 -0.000038 0.000014 12 O 4.545373 2.697708 0.618182 0.000048 0.000013 -0.000005 13 N -2.553335 -2.143440 -2.186055 0.000174 -0.000128 -0.000041 14 O -0.740527 -1.202966 -3.297358 -0.000037 0.000042 0.000028 15 O -4.498243 -2.878850 -3.243095 -0.000103 0.000012 -0.000009 16 H 3.911265 -3.030549 3.155138 -0.000039 -0.000751 -0.000373 17 H -0.915183 -2.516999 4.010679 0.000000 0.000000 0.000000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 17 xyz: 1(+) wall time: 21366.1 date: Tue Feb 16 07:18:11 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34993E-06 Largest S eigenvalue : 8.03416E-06 Time after variat. SCF: 21370.7 Time prior to 1st pass: 21370.7 Total DFT energy = -588.527281402786 One electron energy = -2020.850574177787 Coulomb energy = 894.629171310750 Exchange-Corr. energy = -76.372155214093 Nuclear repulsion energy = 614.066276678345 Numeric. integr. density = 81.999990502952 Total iterative time = 97.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000013 -0.000115 -0.000134 2 C 1.707071 -0.394780 1.905678 -0.000133 0.000124 0.000496 3 C -0.634356 -1.783429 2.112447 -0.000517 -0.000400 0.000120 4 C -2.462634 -2.513832 0.502237 -0.000018 0.000173 -0.000091 5 H -4.079771 -3.570977 1.138667 -0.000028 0.000009 -0.000021 6 C -1.761879 4.303543 0.289533 0.000070 0.000089 0.000054 7 H -3.052396 5.444111 -0.809133 -0.000016 -0.000011 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000045 -0.000017 -0.000017 9 C 0.268002 3.264941 -0.767045 0.000040 -0.000112 -0.000055 10 H 0.681545 3.592847 -2.748771 0.000003 0.000046 0.000014 11 C 2.150422 1.766343 0.608972 -0.000090 -0.000053 0.000020 12 O 4.545373 2.697708 0.618182 0.000048 0.000002 -0.000003 13 N -2.553335 -2.143440 -2.186055 0.000144 -0.000204 -0.000099 14 O -0.740527 -1.202966 -3.297358 -0.000026 0.000048 0.000027 15 O -4.498243 -2.878850 -3.243095 -0.000092 0.000030 -0.000005 16 H 3.911265 -3.030549 3.165138 0.000072 0.000040 0.000047 17 H -0.905183 -2.516999 4.010679 0.000600 0.000352 -0.000285 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 17 xyz: 1(-) wall time: 21556.9 date: Tue Feb 16 07:21:22 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34349E-06 Largest S eigenvalue : 8.04190E-06 Time after variat. SCF: 21561.4 Time prior to 1st pass: 21561.5 Total DFT energy = -588.527281828748 One electron energy = -2020.825691696065 Coulomb energy = 894.617679320694 Exchange-Corr. energy = -76.371748388516 Nuclear repulsion energy = 614.052478935139 Numeric. integr. density = 81.999990408124 Total iterative time = 98.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000048 -0.000118 -0.000138 2 C 1.707071 -0.394780 1.905678 -0.000139 0.000327 0.000058 3 C -0.634356 -1.783429 2.112447 0.000709 -0.000006 -0.000511 4 C -2.462634 -2.513832 0.502237 -0.000174 0.000052 0.000269 5 H -4.079771 -3.570977 1.138667 0.000003 -0.000049 -0.000016 6 C -1.761879 4.303543 0.289533 0.000072 0.000090 0.000050 7 H -3.052396 5.444111 -0.809133 -0.000016 -0.000010 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000047 -0.000019 -0.000014 9 C 0.268002 3.264941 -0.767045 0.000043 -0.000123 -0.000054 10 H 0.681545 3.592847 -2.748771 0.000002 0.000044 0.000017 11 C 2.150422 1.766343 0.608972 0.000014 0.000011 -0.000002 12 O 4.545373 2.697708 0.618182 0.000022 0.000017 -0.000002 13 N -2.553335 -2.143440 -2.186055 0.000123 -0.000085 0.000014 14 O -0.740527 -1.202966 -3.297358 -0.000012 0.000048 0.000015 15 O -4.498243 -2.878850 -3.243095 -0.000072 0.000014 0.000009 16 H 3.911265 -3.030549 3.165138 0.000088 0.000043 0.000035 17 H -0.925183 -2.516999 4.010679 -0.000576 -0.000238 0.000337 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 17 xyz: 2(+) wall time: 21751.3 date: Tue Feb 16 07:24:36 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34715E-06 Largest S eigenvalue : 8.03741E-06 Time after variat. SCF: 21755.7 Time prior to 1st pass: 21755.8 Total DFT energy = -588.527279985599 One electron energy = -2020.860827461885 Coulomb energy = 894.634806833980 Exchange-Corr. energy = -76.372691327920 Nuclear repulsion energy = 614.071431970227 Numeric. integr. density = 81.999990401183 Total iterative time = 97.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000010 -0.000111 -0.000171 2 C 1.707071 -0.394780 1.905678 -0.000233 0.000105 0.000499 3 C -0.634356 -1.783429 2.112447 -0.000027 -0.000942 0.000749 4 C -2.462634 -2.513832 0.502237 -0.000125 0.000165 -0.000021 5 H -4.079771 -3.570977 1.138667 0.000008 -0.000065 -0.000034 6 C -1.761879 4.303543 0.289533 0.000071 0.000091 0.000058 7 H -3.052396 5.444111 -0.809133 -0.000015 -0.000011 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000019 -0.000017 9 C 0.268002 3.264941 -0.767045 0.000038 -0.000114 -0.000052 10 H 0.681545 3.592847 -2.748771 0.000003 0.000042 0.000013 11 C 2.150422 1.766343 0.608972 -0.000058 0.000017 0.000014 12 O 4.545373 2.697708 0.618182 0.000022 -0.000015 -0.000001 13 N -2.553335 -2.143440 -2.186055 0.000091 -0.000041 -0.000007 14 O -0.740527 -1.202966 -3.297358 -0.000012 0.000041 0.000011 15 O -4.498243 -2.878850 -3.243095 -0.000100 -0.000005 -0.000027 16 H 3.911265 -3.030549 3.165138 0.000077 0.000052 0.000042 17 H -0.915183 -2.506999 4.010679 0.000310 0.000805 -0.000979 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 17 xyz: 2(-) wall time: 21947.9 date: Tue Feb 16 07:27:53 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34634E-06 Largest S eigenvalue : 8.03874E-06 Time after variat. SCF: 21952.3 Time prior to 1st pass: 21952.4 Total DFT energy = -588.527281352038 One electron energy = -2020.815515012961 Coulomb energy = 894.612128307328 Exchange-Corr. energy = -76.371214894493 Nuclear repulsion energy = 614.047320248087 Numeric. integr. density = 81.999990547579 Total iterative time = 100.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000052 -0.000123 -0.000103 2 C 1.707071 -0.394780 1.905678 -0.000039 0.000347 0.000054 3 C -0.634356 -1.783429 2.112447 0.000217 0.000541 -0.001126 4 C -2.462634 -2.513832 0.502237 -0.000068 0.000060 0.000199 5 H -4.079771 -3.570977 1.138667 -0.000035 0.000024 -0.000004 6 C -1.761879 4.303543 0.289533 0.000071 0.000089 0.000046 7 H -3.052396 5.444111 -0.809133 -0.000018 -0.000009 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000047 -0.000017 -0.000013 9 C 0.268002 3.264941 -0.767045 0.000046 -0.000122 -0.000059 10 H 0.681545 3.592847 -2.748771 0.000001 0.000048 0.000019 11 C 2.150422 1.766343 0.608972 -0.000019 -0.000062 0.000006 12 O 4.545373 2.697708 0.618182 0.000049 0.000034 -0.000003 13 N -2.553335 -2.143440 -2.186055 0.000190 -0.000241 -0.000079 14 O -0.740527 -1.202966 -3.297358 -0.000032 0.000052 0.000034 15 O -4.498243 -2.878850 -3.243095 -0.000072 0.000046 0.000027 16 H 3.911265 -3.030549 3.165138 0.000082 0.000033 0.000040 17 H -0.915183 -2.526999 4.010679 -0.000281 -0.000696 0.001021 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 17 xyz: 3(+) wall time: 22150.3 date: Tue Feb 16 07:31:15 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34746E-06 Largest S eigenvalue : 8.04087E-06 Time after variat. SCF: 22154.7 Time prior to 1st pass: 22154.8 Total DFT energy = -588.527268480989 One electron energy = -2020.787628929135 Coulomb energy = 894.597362425488 Exchange-Corr. energy = -76.369955426520 Nuclear repulsion energy = 614.032953449176 Numeric. integr. density = 81.999990467907 Total iterative time = 97.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000021 -0.000126 -0.000105 2 C 1.707071 -0.394780 1.905678 -0.000143 0.000265 0.000266 3 C -0.634356 -1.783429 2.112447 0.000380 0.000652 -0.002964 4 C -2.462634 -2.513832 0.502237 -0.000080 0.000186 -0.000139 5 H -4.079771 -3.570977 1.138667 0.000011 -0.000032 -0.000016 6 C -1.761879 4.303543 0.289533 0.000070 0.000092 0.000043 7 H -3.052396 5.444111 -0.809133 -0.000018 -0.000009 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000048 -0.000019 -0.000008 9 C 0.268002 3.264941 -0.767045 0.000042 -0.000124 -0.000053 10 H 0.681545 3.592847 -2.748771 0.000002 0.000043 0.000019 11 C 2.150422 1.766343 0.608972 0.000004 0.000022 -0.000015 12 O 4.545373 2.697708 0.618182 0.000019 0.000003 -0.000003 13 N -2.553335 -2.143440 -2.186055 0.000036 -0.000139 -0.000039 14 O -0.740527 -1.202966 -3.297358 -0.000011 0.000047 0.000026 15 O -4.498243 -2.878850 -3.243095 -0.000044 0.000029 0.000015 16 H 3.911265 -3.030549 3.165138 0.000088 0.000031 0.000038 17 H -0.915183 -2.516999 4.020679 -0.000289 -0.000916 0.003000 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 17 xyz: 3(-) wall time: 22346.5 date: Tue Feb 16 07:34:32 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34603E-06 Largest S eigenvalue : 8.03526E-06 Time after variat. SCF: 22350.9 Time prior to 1st pass: 22351.0 Total DFT energy = -588.527268373217 One electron energy = -2020.889209962210 Coulomb energy = 894.649925136311 Exchange-Corr. energy = -76.373970228121 Nuclear repulsion energy = 614.085986680802 Numeric. integr. density = 81.999990452248 Total iterative time = 98.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000041 -0.000107 -0.000168 2 C 1.707071 -0.394780 1.905678 -0.000127 0.000187 0.000286 3 C -0.634356 -1.783429 2.112447 -0.000205 -0.001099 0.002660 4 C -2.462634 -2.513832 0.502237 -0.000113 0.000038 0.000318 5 H -4.079771 -3.570977 1.138667 -0.000037 -0.000009 -0.000022 6 C -1.761879 4.303543 0.289533 0.000071 0.000088 0.000061 7 H -3.052396 5.444111 -0.809133 -0.000015 -0.000011 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000045 -0.000017 -0.000023 9 C 0.268002 3.264941 -0.767045 0.000042 -0.000112 -0.000057 10 H 0.681545 3.592847 -2.748771 0.000003 0.000047 0.000012 11 C 2.150422 1.766343 0.608972 -0.000081 -0.000066 0.000034 12 O 4.545373 2.697708 0.618182 0.000052 0.000017 -0.000002 13 N -2.553335 -2.143440 -2.186055 0.000235 -0.000147 -0.000048 14 O -0.740527 -1.202966 -3.297358 -0.000029 0.000049 0.000017 15 O -4.498243 -2.878850 -3.243095 -0.000122 0.000014 -0.000012 16 H 3.911265 -3.030549 3.165138 0.000071 0.000053 0.000044 17 H -0.915183 -2.516999 4.000679 0.000330 0.001072 -0.003030 18 H 4.532684 4.387542 -0.056071 0.000000 0.000000 0.000000 atom: 18 xyz: 1(+) wall time: 22541.6 date: Tue Feb 16 07:37:47 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34982E-06 Largest S eigenvalue : 8.03710E-06 Time after variat. SCF: 22546.0 Time prior to 1st pass: 22546.1 Total DFT energy = -588.527281497760 One electron energy = -2020.821436750890 Coulomb energy = 894.618782074023 Exchange-Corr. energy = -76.372179481363 Nuclear repulsion energy = 614.047552660471 Numeric. integr. density = 81.999990602013 Total iterative time = 99.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000029 -0.000105 -0.000151 2 C 1.707071 -0.394780 1.905678 -0.000206 0.000205 0.000264 3 C -0.634356 -1.783429 2.112447 0.000094 -0.000217 -0.000183 4 C -2.462634 -2.513832 0.502237 -0.000092 0.000114 0.000093 5 H -4.079771 -3.570977 1.138667 -0.000007 -0.000016 -0.000022 6 C -1.761879 4.303543 0.289533 0.000064 0.000100 0.000062 7 H -3.052396 5.444111 -0.809133 -0.000015 -0.000013 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000019 -0.000018 9 C 0.268002 3.264941 -0.767045 0.000051 -0.000116 -0.000050 10 H 0.681545 3.592847 -2.748771 0.000001 0.000042 -0.000000 11 C 2.150422 1.766343 0.608972 -0.000133 -0.000512 0.000206 12 O 4.545373 2.697708 0.618182 -0.000370 0.000395 -0.000207 13 N -2.553335 -2.143440 -2.186055 0.000093 -0.000163 -0.000037 14 O -0.740527 -1.202966 -3.297358 -0.000005 0.000056 0.000010 15 O -4.498243 -2.878850 -3.243095 -0.000058 0.000033 0.000013 16 H 3.911265 -3.030549 3.165138 0.000080 0.000043 0.000041 17 H -0.915183 -2.516999 4.010679 0.000012 0.000060 0.000018 18 H 4.542684 4.387542 -0.056071 0.000564 0.000113 -0.000017 atom: 18 xyz: 1(-) wall time: 22739.3 date: Tue Feb 16 07:41:04 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34363E-06 Largest S eigenvalue : 8.03908E-06 Time after variat. SCF: 22743.6 Time prior to 1st pass: 22743.7 Total DFT energy = -588.527281475005 One electron energy = -2020.854898735871 Coulomb energy = 894.628207838166 Exchange-Corr. energy = -76.371741221997 Nuclear repulsion energy = 614.071150644697 Numeric. integr. density = 81.999990337598 Total iterative time = 96.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000035 -0.000128 -0.000125 2 C 1.707071 -0.394780 1.905678 -0.000064 0.000241 0.000296 3 C -0.634356 -1.783429 2.112447 0.000092 -0.000194 -0.000199 4 C -2.462634 -2.513832 0.502237 -0.000096 0.000112 0.000089 5 H -4.079771 -3.570977 1.138667 -0.000016 -0.000023 -0.000017 6 C -1.761879 4.303543 0.289533 0.000074 0.000082 0.000046 7 H -3.052396 5.444111 -0.809133 -0.000017 -0.000009 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000046 -0.000017 -0.000014 9 C 0.268002 3.264941 -0.767045 0.000030 -0.000116 -0.000058 10 H 0.681545 3.592847 -2.748771 0.000005 0.000048 0.000025 11 C 2.150422 1.766343 0.608972 0.000045 0.000459 -0.000186 12 O 4.545373 2.697708 0.618182 0.000453 -0.000396 0.000213 13 N -2.553335 -2.143440 -2.186055 0.000153 -0.000134 -0.000051 14 O -0.740527 -1.202966 -3.297358 -0.000026 0.000043 0.000029 15 O -4.498243 -2.878850 -3.243095 -0.000094 0.000017 -0.000002 16 H 3.911265 -3.030549 3.165138 0.000078 0.000043 0.000041 17 H -0.915183 -2.516999 4.010679 0.000016 0.000060 0.000022 18 H 4.522684 4.387542 -0.056071 -0.000553 -0.000089 -0.000089 atom: 18 xyz: 2(+) wall time: 22932.9 date: Tue Feb 16 07:44:18 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34913E-06 Largest S eigenvalue : 8.03945E-06 Time after variat. SCF: 22937.3 Time prior to 1st pass: 22937.4 Total DFT energy = -588.527259944517 One electron energy = -2020.786633872572 Coulomb energy = 894.602856357167 Exchange-Corr. energy = -76.370549790740 Nuclear repulsion energy = 614.027067361628 Numeric. integr. density = 81.999989750437 Total iterative time = 96.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000047 -0.000114 -0.000163 2 C 1.707071 -0.394780 1.905678 -0.000146 0.000225 0.000293 3 C -0.634356 -1.783429 2.112447 0.000059 -0.000216 -0.000194 4 C -2.462634 -2.513832 0.502237 -0.000066 0.000115 0.000110 5 H -4.079771 -3.570977 1.138667 0.000003 -0.000013 -0.000025 6 C -1.761879 4.303543 0.289533 0.000063 0.000089 0.000063 7 H -3.052396 5.444111 -0.809133 -0.000015 -0.000020 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000040 -0.000013 -0.000022 9 C 0.268002 3.264941 -0.767045 0.000053 -0.000079 -0.000064 10 H 0.681545 3.592847 -2.748771 0.000003 0.000055 -0.000003 11 C 2.150422 1.766343 0.608972 -0.000085 -0.000250 0.000090 12 O 4.545373 2.697708 0.618182 -0.000015 -0.004269 0.001665 13 N -2.553335 -2.143440 -2.186055 0.000090 -0.000162 -0.000045 14 O -0.740527 -1.202966 -3.297358 -0.000016 0.000047 0.000018 15 O -4.498243 -2.878850 -3.243095 -0.000046 0.000038 0.000021 16 H 3.911265 -3.030549 3.165138 0.000080 0.000044 0.000044 17 H -0.915183 -2.516999 4.010679 0.000013 0.000067 0.000007 18 H 4.532684 4.397542 -0.056071 0.000112 0.004454 -0.001773 atom: 18 xyz: 2(-) wall time: 23123.4 date: Tue Feb 16 07:47:28 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34437E-06 Largest S eigenvalue : 8.03670E-06 Time after variat. SCF: 23127.7 Time prior to 1st pass: 23127.8 Total DFT energy = -588.527259289073 One electron energy = -2020.890466121648 Coulomb energy = 894.644632462234 Exchange-Corr. energy = -76.373391402462 Nuclear repulsion energy = 614.091965772804 Numeric. integr. density = 81.999991190223 Total iterative time = 96.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000015 -0.000120 -0.000112 2 C 1.707071 -0.394780 1.905678 -0.000127 0.000225 0.000261 3 C -0.634356 -1.783429 2.112447 0.000131 -0.000192 -0.000186 4 C -2.462634 -2.513832 0.502237 -0.000124 0.000110 0.000072 5 H -4.079771 -3.570977 1.138667 -0.000029 -0.000028 -0.000013 6 C -1.761879 4.303543 0.289533 0.000078 0.000091 0.000042 7 H -3.052396 5.444111 -0.809133 -0.000018 -0.000000 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000052 -0.000023 -0.000009 9 C 0.268002 3.264941 -0.767045 0.000030 -0.000156 -0.000044 10 H 0.681545 3.592847 -2.748771 0.000002 0.000035 0.000032 11 C 2.150422 1.766343 0.608972 0.000002 0.000200 -0.000070 12 O 4.545373 2.697708 0.618182 0.000091 0.004437 -0.001747 13 N -2.553335 -2.143440 -2.186055 0.000174 -0.000127 -0.000040 14 O -0.740527 -1.202966 -3.297358 -0.000020 0.000050 0.000023 15 O -4.498243 -2.878850 -3.243095 -0.000118 0.000006 -0.000018 16 H 3.911265 -3.030549 3.165138 0.000079 0.000040 0.000038 17 H -0.915183 -2.516999 4.010679 0.000015 0.000052 0.000034 18 H 4.532684 4.377542 -0.056071 -0.000098 -0.004599 0.001757 atom: 18 xyz: 3(+) wall time: 23315.7 date: Tue Feb 16 07:50:41 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35009E-06 Largest S eigenvalue : 8.03943E-06 Time after variat. SCF: 23320.1 Time prior to 1st pass: 23320.2 Total DFT energy = -588.527280490169 One electron energy = -2020.853823699261 Coulomb energy = 894.629170288760 Exchange-Corr. energy = -76.372321253148 Nuclear repulsion energy = 614.069694173480 Numeric. integr. density = 81.999990796428 Total iterative time = 96.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000013 -0.000115 -0.000127 2 C 1.707071 -0.394780 1.905678 -0.000163 0.000236 0.000285 3 C -0.634356 -1.783429 2.112447 0.000110 -0.000183 -0.000167 4 C -2.462634 -2.513832 0.502237 -0.000109 0.000113 0.000075 5 H -4.079771 -3.570977 1.138667 -0.000018 -0.000025 -0.000017 6 C -1.761879 4.303543 0.289533 0.000075 0.000089 0.000042 7 H -3.052396 5.444111 -0.809133 -0.000016 -0.000005 -0.000021 8 H -2.199309 4.029280 2.266746 -0.000048 -0.000021 -0.000013 9 C 0.268002 3.264941 -0.767045 0.000037 -0.000141 -0.000042 10 H 0.681545 3.592847 -2.748771 -0.000004 0.000042 0.000010 11 C 2.150422 1.766343 0.608972 -0.000004 -0.000022 -0.000032 12 O 4.545373 2.697708 0.618182 -0.000011 0.001784 -0.000752 13 N -2.553335 -2.143440 -2.186055 0.000123 -0.000145 -0.000032 14 O -0.740527 -1.202966 -3.297358 -0.000005 0.000055 0.000011 15 O -4.498243 -2.878850 -3.243095 -0.000088 0.000019 -0.000004 16 H 3.911265 -3.030549 3.165138 0.000081 0.000041 0.000039 17 H -0.915183 -2.516999 4.010679 0.000013 0.000048 0.000028 18 H 4.532684 4.387542 -0.046071 0.000040 -0.001769 0.000716 atom: 18 xyz: 3(-) wall time: 23507.4 date: Tue Feb 16 07:53:52 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Caching 1-el integrals WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34350E-06 Largest S eigenvalue : 8.03674E-06 Time after variat. SCF: 23511.8 Time prior to 1st pass: 23511.9 Total DFT energy = -588.527279521529 One electron energy = -2020.822591319619 Coulomb energy = 894.617890454673 Exchange-Corr. energy = -76.371596008846 Nuclear repulsion energy = 614.049017352262 Numeric. integr. density = 81.999990131897 Total iterative time = 97.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 3.619195 -1.263912 3.474946 -0.000049 -0.000118 -0.000148 2 C 1.707071 -0.394780 1.905678 -0.000110 0.000214 0.000268 3 C -0.634356 -1.783429 2.112447 0.000081 -0.000224 -0.000212 4 C -2.462634 -2.513832 0.502237 -0.000081 0.000113 0.000105 5 H -4.079771 -3.570977 1.138667 -0.000008 -0.000016 -0.000021 6 C -1.761879 4.303543 0.289533 0.000066 0.000091 0.000063 7 H -3.052396 5.444111 -0.809133 -0.000017 -0.000015 -0.000020 8 H -2.199309 4.029280 2.266746 -0.000045 -0.000014 -0.000018 9 C 0.268002 3.264941 -0.767045 0.000047 -0.000095 -0.000068 10 H 0.681545 3.592847 -2.748771 0.000009 0.000048 0.000020 11 C 2.150422 1.766343 0.608972 -0.000075 -0.000025 0.000052 12 O 4.545373 2.697708 0.618182 0.000082 -0.001755 0.000764 13 N -2.553335 -2.143440 -2.186055 0.000148 -0.000142 -0.000052 14 O -0.740527 -1.202966 -3.297358 -0.000034 0.000041 0.000031 15 O -4.498243 -2.878850 -3.243095 -0.000080 0.000024 0.000006 16 H 3.911265 -3.030549 3.165138 0.000078 0.000044 0.000043 17 H -0.915183 -2.516999 4.010679 0.000015 0.000071 0.000013 18 H 4.532684 4.387542 -0.066071 -0.000028 0.001758 -0.000827 finite difference hessian delta = 1.00000000000000002E-002 1 2 3 4 5 6 7 8 1 0.2442 -0.1287 0.1344 -0.1661 0.0300 -0.0972 -0.0488 0.0092 2 -0.1287 0.6022 0.0313 0.0572 -0.0992 0.0498 -0.0135 0.0019 3 0.1344 0.0313 0.1740 -0.0826 0.0298 -0.1235 -0.0164 0.0002 4 -0.1661 0.0572 -0.0826 0.5169 0.1174 0.0645 -0.1900 -0.0870 5 0.0300 -0.0992 0.0298 0.1174 0.5855 -0.2580 -0.0564 -0.1139 6 -0.0972 0.0498 -0.1235 0.0645 -0.2580 0.3532 -0.0070 0.0133 7 -0.0488 -0.0135 -0.0164 -0.1900 -0.0564 -0.0070 0.5884 0.2169 8 0.0092 0.0019 0.0002 -0.0870 -0.1139 0.0133 0.2169 0.2986 9 -0.0321 -0.0074 -0.0031 0.0242 0.0362 -0.0919 0.1530 -0.0570 10 -0.0011 0.0018 0.0002 -0.0283 -0.0312 -0.0058 -0.2832 -0.0976 11 -0.0042 0.0013 -0.0003 -0.0101 0.0026 -0.0095 -0.1082 -0.0975 12 0.0010 0.0053 0.0015 -0.0184 -0.0278 0.0201 -0.1340 -0.0360 13 0.0005 0.0002 -0.0000 0.0032 -0.0053 0.0009 -0.0145 -0.0110 14 -0.0014 -0.0004 -0.0002 -0.0007 0.0077 0.0026 -0.0085 -0.0033 15 -0.0011 -0.0002 -0.0002 -0.0015 0.0021 -0.0022 -0.0205 -0.0125 16 0.0010 -0.0002 -0.0009 -0.0029 0.0020 -0.0009 -0.0003 0.0004 17 -0.0002 0.0003 0.0013 0.0010 -0.0022 0.0003 -0.0002 -0.0007 18 -0.0014 0.0008 -0.0032 0.0006 -0.0019 0.0024 -0.0037 -0.0016 19 -0.0007 0.0007 -0.0019 -0.0004 -0.0018 0.0025 -0.0022 -0.0011 20 0.0000 -0.0002 -0.0007 -0.0013 0.0017 -0.0013 0.0012 0.0008 21 -0.0003 0.0002 -0.0006 0.0001 -0.0016 0.0023 -0.0014 -0.0008 22 -0.0000 -0.0001 0.0003 0.0004 -0.0008 0.0001 0.0005 0.0001 23 -0.0001 0.0000 0.0007 0.0009 -0.0007 -0.0001 0.0003 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0.0000 -0.0009 -0.0003 29 0.0197 -0.0012 -0.0005 -0.0006 -0.0018 -0.0006 0.0017 0.0010 30 -0.0129 0.0004 -0.0000 0.0015 0.0007 0.0002 -0.0005 -0.0003 31 0.0574 -0.2713 -0.0817 -0.0103 0.0007 0.0008 -0.0122 -0.0038 32 -0.2792 -0.0507 -0.1122 0.0288 0.0020 0.0037 -0.0223 -0.0064 33 0.3640 -0.0222 0.0201 -0.0584 -0.0024 -0.0054 0.0152 0.0019 34 -0.0222 0.3747 0.0848 0.0250 -0.0024 -0.0017 0.0132 0.0040 35 0.0201 0.0848 0.5687 -0.2120 -0.0012 -0.0014 0.0092 0.0023 36 -0.0584 0.0250 -0.2120 0.1181 0.0009 0.0015 -0.0038 -0.0014 37 -0.0024 -0.0024 -0.0012 0.0009 0.7446 0.2343 0.0084 -0.3151 38 -0.0054 -0.0017 -0.0014 0.0015 0.2343 0.3489 -0.0477 -0.1216 39 0.0152 0.0132 0.0092 -0.0038 0.0084 -0.0477 0.6323 0.1308 40 0.0019 0.0040 0.0023 -0.0014 -0.3151 -0.1216 0.1308 0.4127 41 0.0026 0.0050 0.0022 -0.0009 -0.1394 -0.1480 0.0671 0.1950 42 -0.0059 -0.0049 -0.0037 0.0012 0.1440 0.0834 -0.2282 -0.1762 43 -0.0014 -0.0016 -0.0014 -0.0000 -0.3386 -0.1017 -0.1390 -0.0924 44 -0.0022 -0.0005 -0.0008 0.0003 -0.1092 -0.1220 -0.0419 -0.0480 45 -0.0038 -0.0035 -0.0028 0.0011 -0.1495 -0.0493 -0.2181 0.0160 46 -0.0028 -0.0010 -0.0004 0.0013 0.0001 0.0002 0.0001 0.0001 47 0.0003 0.0041 0.0011 -0.0002 -0.0005 0.0003 -0.0008 0.0004 48 -0.0010 -0.0017 -0.0004 0.0002 -0.0032 -0.0013 -0.0001 0.0016 49 0.0011 0.0013 -0.0008 -0.0000 0.0010 -0.0060 -0.0056 -0.0007 50 0.0004 -0.0014 -0.0024 0.0001 -0.0050 0.0100 0.0036 0.0010 51 -0.0024 -0.0017 -0.0007 -0.0001 -0.0099 0.0004 0.0004 0.0009 52 0.0196 -0.0411 0.0395 -0.0210 -0.0030 -0.0015 0.0007 0.0011 53 0.0080 -0.0053 -0.4353 0.1706 -0.0042 -0.0017 -0.0003 0.0002 54 -0.0042 -0.0047 0.1770 -0.0758 -0.0013 -0.0001 0.0010 0.0015 41 42 43 44 45 46 47 48 1 -0.0002 -0.0016 -0.0012 0.0002 -0.0016 -0.0295 0.0843 0.0019 2 0.0003 0.0004 0.0018 0.0013 0.0011 0.0515 -0.4833 -0.1133 3 -0.0014 -0.0004 -0.0015 -0.0008 -0.0003 -0.0117 -0.0800 -0.0352 4 0.0043 -0.0039 -0.0007 -0.0006 -0.0025 -0.0122 0.0027 -0.0100 5 0.0043 -0.0069 -0.0055 -0.0044 -0.0075 0.0320 -0.0136 0.0329 6 0.0012 0.0021 0.0024 0.0033 0.0037 0.0016 0.0029 -0.0036 7 -0.0103 0.0096 0.0095 0.0016 0.0092 0.0023 -0.0024 -0.0007 8 -0.0067 0.0049 0.0037 0.0038 0.0075 0.0031 0.0023 -0.0003 9 -0.0052 0.0047 0.0024 0.0006 -0.0023 0.0002 -0.0004 0.0005 10 -0.0110 0.0390 -0.0199 -0.0116 -0.0599 -0.0011 0.0006 -0.0004 11 0.0076 0.0256 -0.0121 0.0192 -0.0163 -0.0009 -0.0006 -0.0005 12 0.0349 -0.0398 -0.0438 -0.0081 -0.0519 -0.0021 0.0011 -0.0003 13 0.0009 -0.0008 0.0008 0.0022 -0.0019 0.0000 -0.0000 0.0003 14 0.0037 0.0022 0.0019 0.0010 -0.0008 -0.0000 -0.0003 0.0001 15 0.0009 -0.0077 -0.0004 -0.0011 0.0002 0.0002 -0.0002 -0.0001 16 -0.0022 0.0003 -0.0013 -0.0004 -0.0006 0.0005 -0.0021 0.0003 17 0.0007 -0.0006 -0.0008 0.0003 -0.0005 -0.0003 0.0012 -0.0003 18 -0.0006 0.0010 -0.0002 0.0003 0.0007 -0.0004 0.0007 -0.0001 19 -0.0001 0.0002 0.0000 0.0000 0.0003 -0.0001 -0.0000 0.0002 20 -0.0004 -0.0001 -0.0003 0.0000 -0.0002 0.0002 -0.0003 -0.0000 21 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0001 22 0.0004 -0.0003 0.0002 -0.0000 0.0000 -0.0001 0.0002 -0.0000 23 0.0001 0.0001 0.0002 -0.0001 0.0001 -0.0000 0.0001 -0.0000 24 -0.0002 -0.0000 -0.0001 0.0000 -0.0002 0.0002 -0.0001 0.0001 25 -0.0022 -0.0005 0.0010 -0.0005 -0.0001 0.0011 -0.0007 0.0002 26 -0.0003 -0.0006 -0.0019 0.0006 -0.0010 -0.0013 0.0010 0.0008 27 -0.0001 -0.0017 0.0005 0.0010 -0.0003 -0.0008 0.0007 -0.0016 28 0.0005 0.0001 0.0003 0.0003 0.0004 -0.0003 0.0006 -0.0003 29 0.0002 -0.0012 0.0008 0.0002 -0.0002 0.0003 0.0002 0.0001 30 -0.0042 0.0004 -0.0006 -0.0010 -0.0003 0.0004 -0.0013 0.0000 31 -0.0032 0.0015 0.0022 0.0016 0.0030 -0.0023 -0.0004 -0.0023 32 -0.0071 0.0048 0.0044 0.0030 0.0057 0.0023 -0.0029 0.0026 33 0.0026 -0.0059 -0.0014 -0.0022 -0.0038 -0.0028 0.0003 -0.0010 34 0.0050 -0.0049 -0.0016 -0.0005 -0.0035 -0.0010 0.0041 -0.0017 35 0.0022 -0.0037 -0.0014 -0.0008 -0.0028 -0.0004 0.0011 -0.0004 36 -0.0009 0.0012 -0.0000 0.0003 0.0011 0.0013 -0.0002 0.0002 37 -0.1394 0.1440 -0.3386 -0.1092 -0.1495 0.0001 -0.0005 -0.0032 38 -0.1480 0.0834 -0.1017 -0.1220 -0.0493 0.0002 0.0003 -0.0013 39 0.0671 -0.2282 -0.1390 -0.0419 -0.2181 0.0001 -0.0008 -0.0001 40 0.1950 -0.1762 -0.0924 -0.0480 0.0160 0.0001 0.0004 0.0016 41 0.1351 -0.1036 -0.0493 0.0059 0.0067 0.0001 -0.0002 0.0005 42 -0.1036 0.2290 -0.0075 -0.0093 0.0474 0.0005 -0.0006 -0.0006 43 -0.0493 -0.0075 0.4421 0.1618 0.1901 -0.0003 -0.0003 0.0015 44 0.0059 -0.0093 0.1618 0.0938 0.0592 -0.0002 -0.0001 0.0007 45 0.0067 0.0474 0.1901 0.0592 0.2266 0.0002 0.0001 0.0008 46 0.0001 0.0005 -0.0003 -0.0002 0.0002 0.0436 -0.0859 0.0120 47 -0.0002 -0.0006 -0.0003 -0.0001 0.0001 -0.0859 0.4941 0.0787 48 0.0005 -0.0006 0.0015 0.0007 0.0008 0.0120 0.0787 0.0407 49 0.0000 0.0006 -0.0010 0.0008 -0.0007 -0.0008 -0.0001 0.0006 50 -0.0005 -0.0012 -0.0014 -0.0025 -0.0027 -0.0002 0.0009 0.0001 51 -0.0001 0.0005 0.0039 0.0008 0.0014 0.0008 -0.0011 -0.0003 52 0.0006 -0.0010 0.0018 0.0008 0.0008 0.0001 -0.0000 0.0000 53 -0.0001 -0.0002 0.0036 0.0016 0.0019 0.0001 0.0002 0.0003 54 0.0007 -0.0010 -0.0004 -0.0003 -0.0005 0.0001 -0.0001 -0.0002 49 50 51 52 53 54 1 0.0017 0.0021 0.0010 0.0003 -0.0016 0.0018 2 0.0002 0.0006 -0.0009 0.0012 0.0003 0.0001 3 0.0002 -0.0034 0.0032 -0.0013 -0.0025 0.0010 4 0.0003 -0.0097 -0.0008 -0.0071 -0.0009 -0.0027 5 -0.0101 -0.0121 0.0039 -0.0018 0.0000 0.0011 6 0.0219 0.0222 -0.0010 -0.0016 0.0016 0.0009 7 -0.0613 -0.0122 0.0292 0.0001 -0.0036 0.0015 8 -0.0197 -0.0741 0.0875 -0.0011 -0.0012 0.0020 9 0.0316 0.0937 -0.2812 0.0008 -0.0004 0.0023 10 0.0078 -0.0028 0.0016 0.0002 0.0029 -0.0014 11 0.0061 0.0053 0.0074 0.0001 0.0003 -0.0000 12 -0.0180 -0.0110 -0.0229 0.0002 0.0019 -0.0015 13 -0.0016 0.0021 0.0024 0.0005 0.0016 -0.0005 14 0.0029 -0.0044 -0.0012 0.0003 0.0008 -0.0005 15 -0.0003 -0.0015 0.0003 -0.0002 -0.0006 0.0002 16 -0.0001 -0.0000 -0.0000 -0.0005 -0.0007 0.0004 17 -0.0001 0.0001 0.0002 0.0009 -0.0001 -0.0001 18 0.0002 0.0006 -0.0009 0.0008 0.0010 -0.0011 19 0.0000 0.0002 -0.0001 0.0001 0.0001 0.0001 20 -0.0000 -0.0001 0.0001 -0.0002 -0.0010 0.0005 21 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 22 0.0001 0.0000 -0.0002 0.0000 0.0006 -0.0002 23 0.0001 -0.0001 -0.0001 -0.0001 0.0005 -0.0004 24 -0.0002 -0.0002 0.0008 -0.0002 -0.0007 0.0002 25 -0.0002 -0.0004 -0.0000 0.0011 0.0011 -0.0005 26 0.0006 0.0004 -0.0006 -0.0000 0.0038 -0.0023 27 -0.0001 0.0004 0.0002 0.0004 -0.0010 0.0013 28 0.0001 0.0001 -0.0001 -0.0002 0.0000 -0.0007 29 0.0001 -0.0003 -0.0002 -0.0003 0.0010 -0.0003 30 -0.0001 -0.0003 0.0003 -0.0013 -0.0017 -0.0005 31 -0.0052 -0.0019 0.0042 -0.0089 -0.0043 0.0036 32 -0.0032 0.0039 0.0044 -0.0485 -0.0225 0.0001 33 0.0011 0.0004 -0.0024 0.0196 0.0080 -0.0042 34 0.0013 -0.0014 -0.0017 -0.0411 -0.0053 -0.0047 35 -0.0008 -0.0024 -0.0007 0.0395 -0.4353 0.1770 36 -0.0000 0.0001 -0.0001 -0.0210 0.1706 -0.0758 37 0.0010 -0.0050 -0.0099 -0.0030 -0.0042 -0.0013 38 -0.0060 0.0100 0.0004 -0.0015 -0.0017 -0.0001 39 -0.0056 0.0036 0.0004 0.0007 -0.0003 0.0010 40 -0.0007 0.0010 0.0009 0.0011 0.0002 0.0015 41 0.0000 -0.0005 -0.0001 0.0006 -0.0001 0.0007 42 0.0006 -0.0012 0.0005 -0.0010 -0.0002 -0.0010 43 -0.0010 -0.0014 0.0039 0.0018 0.0036 -0.0004 44 0.0008 -0.0025 0.0008 0.0008 0.0016 -0.0003 45 -0.0007 -0.0027 0.0014 0.0008 0.0019 -0.0005 46 -0.0008 -0.0002 0.0008 0.0001 0.0001 0.0001 47 -0.0001 0.0009 -0.0011 -0.0000 0.0002 -0.0001 48 0.0006 0.0001 -0.0003 0.0000 0.0003 -0.0002 49 0.0588 0.0295 -0.0310 -0.0002 -0.0001 -0.0001 50 0.0295 0.0750 -0.0997 -0.0000 0.0008 -0.0011 51 -0.0310 -0.0997 0.3015 -0.0002 -0.0014 0.0008 52 -0.0002 -0.0000 -0.0002 0.0559 0.0103 0.0035 53 -0.0001 0.0008 -0.0014 0.0103 0.4527 -0.1764 54 -0.0001 -0.0011 0.0008 0.0035 -0.1764 0.0772 finite difference derivative dipole; delta = 1.00000000000000002E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.7638 [ -3.6685] d_dipole_x/ = 0.3724 [ 1.7887] d_dipole_x/ = -0.4171 [ -2.0036] d_dipole_x/ = 0.1593 [ 0.7651] d_dipole_x/ = -0.9624 [ -4.6226] d_dipole_x/ = 0.7214 [ 3.4651] d_dipole_x/ = 0.7659 [ 3.6787] d_dipole_x/ = 0.5244 [ 2.5188] d_dipole_x/ = -0.0369 [ -0.1775] d_dipole_x/ = -0.3508 [ -1.6851] d_dipole_x/ = 0.0651 [ 0.3126] d_dipole_x/ = -0.5981 [ -2.8728] d_dipole_x/ = 0.1841 [ 0.8841] d_dipole_x/ = 0.0663 [ 0.3185] d_dipole_x/ = -0.0756 [ -0.3632] d_dipole_x/ = -0.1895 [ -0.9101] d_dipole_x/ = -0.0665 [ -0.3195] d_dipole_x/ = 0.0842 [ 0.4046] d_dipole_x/ = 0.1028 [ 0.4937] d_dipole_x/ = -0.0026 [ -0.0126] d_dipole_x/ = -0.0019 [ -0.0090] d_dipole_x/ = 0.0879 [ 0.4220] d_dipole_x/ = 0.0346 [ 0.1662] d_dipole_x/ = -0.0676 [ -0.3247] d_dipole_x/ = -0.2768 [ -1.3293] d_dipole_x/ = 0.0407 [ 0.1953] d_dipole_x/ = 0.0793 [ 0.3807] d_dipole_x/ = 0.1038 [ 0.4984] d_dipole_x/ = 0.0757 [ 0.3635] d_dipole_x/ = -0.1146 [ -0.5507] d_dipole_x/ = 1.2448 [ 5.9788] d_dipole_x/ = 0.8522 [ 4.0935] d_dipole_x/ = -0.3420 [ -1.6429] d_dipole_x/ = -1.3805 [ -6.6309] d_dipole_x/ = -0.6251 [ -3.0026] d_dipole_x/ = 0.1260 [ 0.6054] d_dipole_x/ = 1.2855 [ 6.1747] d_dipole_x/ = 0.3614 [ 1.7359] d_dipole_x/ = 0.8544 [ 4.1040] d_dipole_x/ = -0.5825 [ -2.7980] d_dipole_x/ = 0.1009 [ 0.4844] d_dipole_x/ = 0.0691 [ 0.3321] d_dipole_x/ = -1.0244 [ -4.9205] d_dipole_x/ = -0.1946 [ -0.9349] d_dipole_x/ = -0.5863 [ -2.8162] d_dipole_x/ = 0.2733 [ 1.3128] d_dipole_x/ = -0.0049 [ -0.0237] d_dipole_x/ = 0.0330 [ 0.1583] d_dipole_x/ = 0.1314 [ 0.6312] d_dipole_x/ = -0.1228 [ -0.5900] d_dipole_x/ = 0.0618 [ 0.2969] d_dipole_x/ = 0.4001 [ 1.9215] d_dipole_x/ = 0.2434 [ 1.1693] d_dipole_x/ = -0.0916 [ -0.4399] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.2564 [ 1.2315] d_dipole_y/ = -0.3386 [ -1.6264] d_dipole_y/ = 0.4357 [ 2.0929] d_dipole_y/ = -0.6733 [ -3.2338] d_dipole_y/ = -0.5342 [ -2.5660] d_dipole_y/ = -0.0389 [ -0.1870] d_dipole_y/ = 0.9073 [ 4.3579] d_dipole_y/ = 0.4876 [ 2.3423] d_dipole_y/ = 0.0506 [ 0.2431] d_dipole_y/ = -0.2831 [ -1.3598] d_dipole_y/ = -0.0573 [ -0.2753] d_dipole_y/ = -0.5611 [ -2.6950] d_dipole_y/ = -0.0178 [ -0.0853] d_dipole_y/ = 0.1877 [ 0.9015] d_dipole_y/ = -0.0026 [ -0.0123] d_dipole_y/ = -0.1257 [ -0.6038] d_dipole_y/ = -0.2394 [ -1.1497] d_dipole_y/ = -0.0262 [ -0.1260] d_dipole_y/ = 0.1490 [ 0.7155] d_dipole_y/ = 0.0670 [ 0.3219] d_dipole_y/ = 0.1123 [ 0.5392] d_dipole_y/ = 0.0342 [ 0.1644] d_dipole_y/ = 0.1206 [ 0.5793] d_dipole_y/ = -0.0149 [ -0.0713] d_dipole_y/ = -0.2080 [ -0.9991] d_dipole_y/ = -0.0151 [ -0.0724] d_dipole_y/ = -0.0495 [ -0.2378] d_dipole_y/ = 0.0825 [ 0.3961] d_dipole_y/ = 0.1035 [ 0.4969] d_dipole_y/ = 0.0181 [ 0.0867] d_dipole_y/ = 0.8523 [ 4.0936] d_dipole_y/ = 1.0650 [ 5.1155] d_dipole_y/ = -0.4994 [ -2.3987] d_dipole_y/ = -0.8117 [ -3.8987] d_dipole_y/ = -0.7869 [ -3.7794] d_dipole_y/ = 0.1383 [ 0.6644] d_dipole_y/ = 0.5174 [ 2.4854] d_dipole_y/ = 0.3281 [ 1.5757] d_dipole_y/ = 0.6635 [ 3.1868] d_dipole_y/ = -0.1074 [ -0.5156] d_dipole_y/ = -0.1650 [ -0.7928] d_dipole_y/ = 0.0053 [ 0.0255] d_dipole_y/ = -0.4817 [ -2.3137] d_dipole_y/ = -0.3966 [ -1.9048] d_dipole_y/ = -0.3723 [ -1.7884] d_dipole_y/ = -0.0485 [ -0.2331] d_dipole_y/ = 0.2692 [ 1.2931] d_dipole_y/ = -0.1077 [ -0.5172] d_dipole_y/ = 0.0275 [ 0.1320] d_dipole_y/ = -0.0192 [ -0.0922] d_dipole_y/ = 0.0634 [ 0.3043] d_dipole_y/ = 0.0910 [ 0.4373] d_dipole_y/ = 0.3512 [ 1.6868] d_dipole_y/ = -0.0491 [ -0.2357] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = -0.3277 [ -1.5742] d_dipole_z/ = 0.3148 [ 1.5122] d_dipole_z/ = -0.6138 [ -2.9482] d_dipole_z/ = 0.3435 [ 1.6501] d_dipole_z/ = -0.5003 [ -2.4031] d_dipole_z/ = 0.4099 [ 1.9690] d_dipole_z/ = 0.1990 [ 0.9556] d_dipole_z/ = 0.1431 [ 0.6872] d_dipole_z/ = 0.2101 [ 1.0092] d_dipole_z/ = -0.2710 [ -1.3016] d_dipole_z/ = -0.0884 [ -0.4247] d_dipole_z/ = -0.5436 [ -2.6110] d_dipole_z/ = 0.0335 [ 0.1611] d_dipole_z/ = 0.0635 [ 0.3050] d_dipole_z/ = 0.0256 [ 0.1232] d_dipole_z/ = 0.0756 [ 0.3633] d_dipole_z/ = -0.1453 [ -0.6979] d_dipole_z/ = 0.0253 [ 0.1215] d_dipole_z/ = -0.0673 [ -0.3232] d_dipole_z/ = 0.0606 [ 0.2912] d_dipole_z/ = 0.0032 [ 0.0155] d_dipole_z/ = -0.0101 [ -0.0485] d_dipole_z/ = 0.0704 [ 0.3382] d_dipole_z/ = -0.0101 [ -0.0487] d_dipole_z/ = 0.0979 [ 0.4703] d_dipole_z/ = -0.0774 [ -0.3717] d_dipole_z/ = 0.1885 [ 0.9052] d_dipole_z/ = 0.0189 [ 0.0908] d_dipole_z/ = 0.0217 [ 0.1044] d_dipole_z/ = 0.0090 [ 0.0433] d_dipole_z/ = -0.0372 [ -0.1788] d_dipole_z/ = 0.0770 [ 0.3701] d_dipole_z/ = -0.0654 [ -0.3139] d_dipole_z/ = 0.0251 [ 0.1206] d_dipole_z/ = -0.0459 [ -0.2203] d_dipole_z/ = -0.2957 [ -1.4204] d_dipole_z/ = 0.1478 [ 0.7098] d_dipole_z/ = -0.1139 [ -0.5473] d_dipole_z/ = 1.5739 [ 7.5599] d_dipole_z/ = 0.2152 [ 1.0338] d_dipole_z/ = 0.1296 [ 0.6227] d_dipole_z/ = -0.7160 [ -3.4392] d_dipole_z/ = -0.3375 [ -1.6213] d_dipole_z/ = -0.1314 [ -0.6311] d_dipole_z/ = -0.7269 [ -3.4915] d_dipole_z/ = -0.0133 [ -0.0639] d_dipole_z/ = -0.1183 [ -0.5680] d_dipole_z/ = 0.3157 [ 1.5165] d_dipole_z/ = 0.0219 [ 0.1052] d_dipole_z/ = -0.0061 [ -0.0292] d_dipole_z/ = 0.0210 [ 0.1008] d_dipole_z/ = -0.0483 [ -0.2321] d_dipole_z/ = 0.0021 [ 0.0102] d_dipole_z/ = 0.3051 [ 1.4656] triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116659.hess derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116659.fd_ddipole Deleting state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116659.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- O 1 3.6191954D+00 -1.2639119D+00 3.4749462D+00 1.5994910D+01 C 2 1.7070711D+00 -3.9478028D-01 1.9056781D+00 1.2000000D+01 C 3 -6.3435556D-01 -1.7834290D+00 2.1124467D+00 1.2000000D+01 C 4 -2.4626345D+00 -2.5138325D+00 5.0223714D-01 1.2000000D+01 H 5 -4.0797706D+00 -3.5709765D+00 1.1386666D+00 1.0078250D+00 C 6 -1.7618794D+00 4.3035434D+00 2.8953349D-01 1.2000000D+01 H 7 -3.0523957D+00 5.4441111D+00 -8.0913348D-01 1.0078250D+00 H 8 -2.1993088D+00 4.0292803D+00 2.2667455D+00 1.0078250D+00 C 9 2.6800235D-01 3.2649414D+00 -7.6704470D-01 1.2000000D+01 H 10 6.8154493D-01 3.5928472D+00 -2.7487711D+00 1.0078250D+00 C 11 2.1504221D+00 1.7663426D+00 6.0897210D-01 1.2000000D+01 O 12 4.5453735D+00 2.6977084D+00 6.1818236D-01 1.5994910D+01 N 13 -2.5533347D+00 -2.1434397D+00 -2.1860554D+00 1.4003070D+01 O 14 -7.4052688D-01 -1.2029659D+00 -3.2973577D+00 1.5994910D+01 O 15 -4.4982427D+00 -2.8788501D+00 -3.2430951D+00 1.5994910D+01 H 16 3.9112654D+00 -3.0305490D+00 3.1651381D+00 1.0078250D+00 H 17 -9.1518319D-01 -2.5169993D+00 4.0106795D+00 1.0078250D+00 H 18 4.5326843D+00 4.3875420D+00 -5.6071225D-02 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 1.52692D+01 2 -8.04461D+00 3.76491D+01 3 8.40091D+00 1.95458D+00 1.08785D+01 4 -1.19864D+01 4.13025D+00 -5.96485D+00 4.30720D+01 5 2.16613D+00 -7.16159D+00 2.14898D+00 9.78733D+00 4.87949D+01 6 -7.01417D+00 3.59774D+00 -8.91550D+00 5.37510D+00 -2.14990D+01 2.94364D+01 7 -3.52592D+00 -9.71031D-01 -1.18093D+00 -1.58304D+01 -4.69703D+00 -5.79580D-01 4.90346D+01 8 6.61150D-01 1.39083D-01 1.65052D-02 -7.24897D+00 -9.49275D+00 1.10958D+00 1.80735D+01 2.48864D+01 9 -2.31623D+00 -5.34737D-01 -2.22615D-01 2.01389D+00 3.01984D+00 -7.65647D+00 1.27474D+01 -4.75068D+00 5.28047D+01 10 -8.10136D-02 1.33233D-01 1.73624D-02 -2.35985D+00 -2.60077D+00 -4.80288D-01 -2.35987D+01 -8.13389D+00 -1.42007D+01 5.46645D+01 11 -3.03551D-01 9.51011D-02 -2.28224D-02 -8.41005D-01 2.19606D-01 -7.93031D-01 -9.01815D+00 -8.12790D+00 -5.00725D+00 2.41821D+01 12 7.40975D-02 3.82872D-01 1.10060D-01 -1.53592D+00 -2.32050D+00 1.67775D+00 -1.11687D+01 -3.00053D+00 -1.93077D+01 8.57393D+00 13 1.18354D-01 4.14911D-02 -3.30192D-03 9.26067D-01 -1.51415D+00 2.66400D-01 -4.18196D+00 -3.16944D+00 1.24979D+00 -6.79477D+01 14 -3.54882D-01 -9.81398D-02 -4.14861D-02 -1.93789D-01 2.20888D+00 7.52410D-01 -2.45451D+00 -9.48598D-01 2.70336D-01 -3.79152D+01 15 -2.76757D-01 -5.36085D-02 -6.13115D-02 -4.33513D-01 6.07286D-01 -6.38730D-01 -5.88740D+00 -3.58890D+00 1.65099D+00 1.94313D+01 16 7.20867D-02 -1.38497D-02 -6.26337D-02 -2.44402D-01 1.70799D-01 -7.43417D-02 -2.20401D-02 3.69282D-02 -6.19550D-03 7.94260D-02 17 -1.51367D-02 2.39647D-02 9.23659D-02 8.00578D-02 -1.82442D-01 2.55098D-02 -1.74235D-02 -6.04140D-02 -4.95678D-02 -2.04326D-02 18 -9.79994D-02 5.41760D-02 -2.32726D-01 5.30879D-02 -1.57696D-01 1.99100D-01 -3.08739D-01 -1.34582D-01 -6.49888D-02 1.02667D-01 19 -1.66139D-01 1.67905D-01 -4.80435D-01 -1.16427D-01 -5.15316D-01 7.10266D-01 -6.42006D-01 -3.10027D-01 -1.32291D-01 2.04287D-01 20 1.96550D-03 -5.04969D-02 -1.64196D-01 -3.61971D-01 4.91981D-01 -3.77997D-01 3.40942D-01 2.41258D-01 1.76946D-01 -6.72304D-03 21 -7.82903D-02 4.90833D-02 -1.60408D-01 2.07966D-02 -4.67408D-01 6.66025D-01 -3.96721D-01 -2.27006D-01 -1.12595D-01 6.68865D-02 22 -1.10318D-02 -2.08073D-02 6.40365D-02 1.13106D-01 -2.39625D-01 2.07238D-02 1.57182D-01 3.44760D-02 2.97485D-02 -5.96654D-02 23 -3.05153D-02 3.83787D-03 1.84831D-01 2.45801D-01 -1.97512D-01 -3.61680D-02 9.11070D-02 -1.00807D-01 -3.92649D-02 -9.38445D-02 24 7.19316D-02 -1.86058D-01 1.65382D-01 3.89218D-02 7.19771D-01 -7.74617D-01 5.98224D-01 3.78843D-01 2.42263D-01 -1.52232D-01 25 2.46497D-01 -4.56616D-01 2.79277D-01 7.03652D-01 9.81366D-01 -9.42553D-01 3.80759D-01 1.43289D-01 2.76214D-01 -9.61205D-02 26 -1.85632D-01 1.77548D-02 8.01636D-02 1.48091D+00 -1.14036D+00 1.62748D+00 -2.65311D-01 -1.97918D-01 -2.08100D-01 1.24338D-01 27 5.06346D-02 3.70309D-01 7.83700D-01 -5.90157D-01 1.06286D+00 -7.69302D-01 3.01532D-02 -7.79610D-02 -2.99125D-01 -1.09807D-01 28 -1.98363D-01 3.59232D-01 2.73919D-02 -2.11041D-01 8.13773D-02 -1.08549D-01 -2.04725D-01 -2.30289D-01 -1.04617D-01 1.19731D-01 29 2.02393D-01 -4.44010D-01 3.01773D-02 3.03161D-01 3.88855D-02 2.36076D-01 3.15825D-01 1.28617D-01 1.97152D-01 -9.12529D-02 30 5.63063D-02 1.19799D-01 1.88540D-01 -7.34337D-01 5.83525D-01 -1.30745D+00 4.01973D-01 2.16857D-01 2.58219D-01 -8.62594D-02 31 -9.58510D-01 2.48934D+00 -2.33375D+00 -6.88615D+00 -4.31813D+00 2.14393D+00 -1.57941D+00 -2.55827D+00 1.06751D+00 6.92527D-01 32 3.93536D-01 -1.41178D+00 1.25571D+00 -2.20278D+00 -2.70762D+01 1.35038D+01 -2.56839D+00 -1.83785D+00 -1.69712D-01 1.18838D+00 33 -7.00920D-01 2.66082D+00 -1.37250D+00 3.24086D-01 1.16812D+01 -1.22493D+01 2.16109D+00 7.80389D-01 1.58642D-01 -1.02642D+00 34 5.18734D-01 -3.61039D-03 4.14950D-01 -2.88372D+00 -2.33663D+00 3.20047D-01 1.15319D+00 5.66111D-01 1.01966D-01 -4.18945D-01 35 9.48406D-02 -1.24066D-01 -7.33981D-02 -4.29636D+00 -1.85352D+00 5.04080D-01 8.42807D-01 3.15036D-01 7.71267D-01 -4.06943D-01 36 1.26811D-01 -2.03845D-01 -1.71993D-01 1.59553D+00 1.24819D+00 4.56871D-01 -4.31037D-01 1.57165D-01 1.48801D-01 2.44570D-01 37 1.13969D-02 -1.94751D-02 1.52622D-01 -3.85596D-01 -4.19842D-02 1.43203D-01 6.69449D-01 9.44409D-01 -1.77894D+00 -7.22755D+00 38 -4.50768D-02 1.07749D-02 1.03909D-01 -3.58680D-02 -7.37937D-01 5.32628D-03 8.29289D-01 5.51813D-01 -3.11108D-01 -1.10556D+00 39 1.92634D-01 -2.63474D-01 -3.66459D-02 1.12423D+00 2.14436D+00 -9.72062D-01 -3.10957D+00 -1.42152D+00 -3.10209D+00 2.56613D+00 40 2.62701D-02 -7.05059D-02 -7.57696D-02 3.84258D-01 5.80484D-01 -3.30749D-01 -8.34799D-01 -5.06935D-01 -5.08829D-01 -4.56988D-02 41 -1.50649D-02 2.03936D-02 -8.96313D-02 3.08761D-01 3.13535D-01 8.85169D-02 -7.40706D-01 -4.81409D-01 -3.75220D-01 -7.96978D-01 42 -1.01943D-01 2.50409D-02 -2.71710D-02 -2.84247D-01 -4.97350D-01 1.49695D-01 6.91206D-01 3.52534D-01 3.36958D-01 2.81540D+00 43 -7.54364D-02 1.11215D-01 -9.57523D-02 -5.21287D-02 -3.96037D-01 1.76140D-01 6.86327D-01 2.68969D-01 1.70156D-01 -1.43947D+00 44 1.20732D-02 7.94492D-02 -4.83340D-02 -4.53346D-02 -3.15428D-01 2.36430D-01 1.15230D-01 2.75929D-01 4.38397D-02 -8.36025D-01 45 -1.01497D-01 6.92502D-02 -1.69703D-02 -1.79992D-01 -5.42238D-01 2.63748D-01 6.63499D-01 5.37769D-01 -1.67184D-01 -4.32047D+00 46 -7.34948D+00 1.28250D+01 -2.90695D+00 -3.50534D+00 9.19171D+00 4.47984D-01 6.61849D-01 8.83440D-01 6.30753D-02 -3.10068D-01 47 2.09900D+01 -1.20386D+02 -1.99348D+01 7.74931D-01 -3.90402D+00 8.45029D-01 -6.94098D-01 6.47793D-01 -1.10456D-01 1.65366D-01 48 4.64948D-01 -2.82143D+01 -8.75759D+00 -2.86259D+00 9.45602D+00 -1.04449D+00 -1.89033D-01 -1.00146D-01 1.32647D-01 -1.25017D-01 49 4.31953D-01 4.50742D-02 5.24033D-02 8.35818D-02 -2.90835D+00 6.28918D+00 -1.76404D+01 -5.67169D+00 9.07916D+00 2.24482D+00 50 5.28845D-01 1.53979D-01 -8.53631D-01 -2.78604D+00 -3.47777D+00 6.39627D+00 -3.50772D+00 -2.13219D+01 2.69548D+01 -8.17288D-01 51 2.48083D-01 -2.33542D-01 7.91135D-01 -2.34615D-01 1.12957D+00 -2.84986D-01 8.39706D+00 2.51736D+01 -8.08734D+01 4.67926D-01 52 7.43300D-02 2.88891D-01 -3.22082D-01 -2.03190D+00 -5.19082D-01 -4.63148D-01 2.93992D-02 -3.24269D-01 2.32978D-01 5.01072D-02 53 -3.90200D-01 7.81190D-02 -6.29174D-01 -2.66270D-01 2.97394D-03 4.71482D-01 -1.03189D+00 -3.45096D-01 -1.20080D-01 8.38029D-01 54 4.48680D-01 2.78643D-02 2.56293D-01 -7.62448D-01 3.16095D-01 2.52820D-01 4.26632D-01 5.86694D-01 6.54496D-01 -4.12166D-01 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 2.30400D+01 12 -1.41095D+00 4.54970D+01 13 -3.86097D+01 2.09958D+01 2.44668D+02 14 -3.37763D+01 1.56034D+01 1.42632D+02 1.15809D+02 15 1.38585D+01 -2.22546D+01 -7.27079D+01 -5.46511D+01 9.23731D+01 16 -1.09415D-01 -2.02601D-01 -2.83515D-01 -1.71865D-01 1.47545D-01 5.18604D+01 17 -1.46177D-01 -7.63368D-02 1.14465D-01 7.79911D-02 -5.45405D-02 -2.45786D+01 2.72073D+01 18 2.08587D-02 1.42799D-01 3.03197D-01 1.53397D-01 -7.78778D-02 -1.08557D+01 -5.33540D+00 5.41672D+01 19 -5.47017D-02 3.10369D-01 7.74956D-01 4.17210D-01 -2.43586D-01 -4.67308D+01 3.06091D+01 -2.56684D+01 1.65224D+02 20 4.16888D-02 -9.95290D-02 -6.08695D-01 -4.31925D-01 2.00790D-01 3.09984D+01 -3.78052D+01 2.49766D+01 -1.19049D+02 1.28384D+02 21 -4.66803D-02 1.39714D-01 6.40983D-01 3.94725D-01 -2.02912D-01 -2.80304D+01 2.66758D+01 -4.07008D+01 9.86764D+01 -9.61376D+01 22 5.85565D-02 7.66472D-02 9.71212D-02 2.89272D-02 -9.93298D-02 -1.84853D+01 6.25436D-01 1.54679D+01 7.09718D+00 2.28559D+00 23 8.87607D-03 4.47313D-02 1.74195D-01 8.40058D-02 -6.18426D-02 2.06732D-01 -1.42615D+01 1.26323D+01 -3.82975D+00 1.19477D+00 24 9.01485D-02 -2.30981D-01 -9.23393D-01 -6.12557D-01 3.25915D-01 1.77449D+01 1.11264D+01 -9.20210D+01 4.13832D+00 1.12940D+00 25 1.20205D-01 2.18301D-02 -4.10229D-01 -2.32029D-01 1.12298D-01 -3.02637D+01 1.37885D+01 1.25181D+01 -4.16334D+00 2.80349D+00 26 -1.90648D-01 -1.37383D-01 3.90265D-01 2.78849D-01 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5.74255D-02 54 1.03008D+00 4.11880D-02 -1.21060D+00 -1.15874D+00 4.40731D+01 -1.88764D+01 -3.34455D-01 -3.49218D-02 2.56172D-01 3.68950D-01 41 42 43 44 45 46 47 48 49 50 ----- ----- ----- ----- ----- 41 8.44661D+00 42 -6.47604D+00 1.43167D+01 43 -3.08466D+00 -4.70060D-01 2.76369D+01 44 3.68023D-01 -5.83495D-01 1.01152D+01 5.86276D+00 45 4.17022D-01 2.96388D+00 1.18864D+01 3.69816D+00 1.41661D+01 46 1.95592D-02 1.28927D-01 -8.60472D-02 -5.62763D-02 4.61421D-02 4.32338D+01 47 -4.42362D-02 -1.37246D-01 -8.08177D-02 -2.99699D-02 1.40881D-02 -8.52590D+01 4.90251D+02 48 1.22270D-01 -1.53576D-01 3.76570D-01 1.78776D-01 1.88831D-01 1.19039D+01 7.80975D+01 4.04327D+01 49 2.65033D-03 1.58409D-01 -2.50499D-01 2.00650D-01 -1.81710D-01 -7.87625D-01 -1.31582D-01 5.87668D-01 5.83358D+01 50 -1.36153D-01 -2.90446D-01 -3.39952D-01 -6.33268D-01 -6.73161D-01 -2.20437D-01 9.23531D-01 1.06852D-01 2.92800D+01 7.44630D+01 51 -2.11930D-02 1.15102D-01 9.63717D-01 1.98214D-01 3.45045D-01 8.25584D-01 -1.10738D+00 -2.97907D-01 -3.07981D+01 -9.89092D+01 52 1.55605D-01 -2.40233D-01 4.51113D-01 2.04708D-01 1.91001D-01 1.07134D-01 -4.27392D-04 3.59040D-02 -2.17982D-01 -3.02470D-02 53 -2.65461D-02 -6.15218D-02 8.93013D-01 3.94931D-01 4.85247D-01 5.60176D-02 1.97441D-01 3.13313D-01 -9.21666D-02 7.80881D-01 54 1.81575D-01 -2.49461D-01 -9.70541D-02 -6.91588D-02 -1.19626D-01 1.25977D-01 -1.34730D-01 -1.87965D-01 -1.24862D-01 -1.10889D+00 51 52 53 54 ----- ----- ----- ----- ----- 51 2.99162D+02 52 -2.43620D-01 5.54257D+01 53 -1.38200D+00 1.02083D+01 4.49149D+02 54 7.53215D-01 3.45744D+00 -1.75062D+02 7.65731D+01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -98.47 -67.23 -29.21 31.99 40.08 48.61 1 -0.03344 0.00209 0.11062 -0.01228 -0.01003 -0.02385 2 -0.05005 0.06967 -0.00558 0.07211 -0.04328 0.04806 3 0.01632 -0.06465 -0.04605 0.04631 -0.03946 0.06386 4 -0.03205 -0.00716 0.08378 -0.01846 0.00051 0.00255 5 -0.05667 0.04795 -0.01620 0.05470 -0.01150 0.03817 6 0.01568 -0.06946 -0.01986 0.04201 -0.03461 0.02544 7 -0.03995 0.00462 0.09649 -0.01349 -0.02804 -0.01274 8 -0.04558 0.03011 -0.03172 0.04987 0.03673 0.06093 9 0.02078 -0.04977 0.01114 0.05965 -0.01938 0.02333 10 -0.04500 -0.00097 0.06892 -0.02424 -0.04884 -0.00045 11 -0.04737 -0.00244 -0.03819 0.03893 0.06381 0.02740 12 0.02775 -0.02847 0.04417 0.07676 -0.00806 0.02346 13 -0.05140 0.01167 0.09059 -0.01807 -0.06805 -0.00151 14 -0.02829 -0.00430 -0.05013 0.04248 0.10005 0.03878 15 0.04154 -0.00298 0.07844 0.09869 0.00364 0.03778 16 -0.01100 -0.05168 0.03617 -0.02259 0.07999 0.07842 17 -0.03426 0.00239 -0.02440 0.03833 0.04433 0.05500 18 -0.01662 -0.05649 0.05343 0.01052 -0.02340 -0.05378 19 -0.00116 -0.07248 0.01169 -0.02707 0.09491 0.09749 20 -0.03242 -0.01293 -0.02783 0.02907 0.06605 0.05966 21 -0.02686 -0.04774 0.07963 0.00537 -0.01659 -0.06938 22 -0.01312 -0.03418 0.07421 -0.01601 0.08635 0.06997 23 -0.01412 0.00004 -0.03084 0.05683 0.05100 0.07947 24 -0.01408 -0.05276 0.06029 0.01497 -0.02210 -0.05325 25 -0.01957 -0.04768 0.02066 -0.02723 0.05723 0.06915 26 -0.06127 0.02406 -0.01439 0.02817 0.01050 0.01908 27 -0.00803 -0.07035 0.01353 0.01254 -0.03468 -0.03760 28 -0.01608 -0.06610 -0.01648 -0.03458 0.05214 0.08098 29 -0.08250 0.02606 -0.00988 0.00988 0.00529 -0.00535 30 -0.01237 -0.07402 0.00603 0.00871 -0.03715 -0.03979 31 -0.02807 -0.02665 0.05209 -0.02408 0.03861 0.04389 32 -0.06247 0.04507 -0.00995 0.04248 -0.02501 0.00965 33 0.00554 -0.07808 -0.02170 0.02175 -0.04613 -0.01167 34 -0.02721 -0.03269 0.04782 -0.02462 0.05835 0.05918 35 -0.05881 0.06038 0.00101 0.04328 -0.07676 -0.02889 36 0.00907 -0.08771 -0.05159 0.00758 -0.06787 -0.01149 37 -0.05250 -0.02563 0.00509 -0.04999 -0.05061 0.02276 38 -0.07942 -0.03586 -0.02685 0.02922 0.04982 -0.04572 39 0.02057 -0.03194 0.04761 0.07669 -0.01001 0.01370 40 -0.03452 -0.03197 -0.02183 -0.05275 -0.03262 0.01105 41 -0.12701 -0.04712 -0.01487 0.00542 -0.00233 -0.01666 42 0.00495 -0.05427 0.01190 0.05355 -0.02275 0.01545 43 -0.06502 -0.03105 -0.01556 -0.06983 -0.07279 0.06099 44 -0.05859 -0.05083 -0.02877 0.04386 0.08955 -0.13365 45 0.03369 -0.00806 0.08770 0.10077 0.00307 0.00543 46 -0.03939 0.02634 0.11256 0.00012 -0.04482 -0.03120 47 -0.05384 0.07450 -0.00519 0.07331 -0.04992 0.04132 48 0.03197 -0.07043 -0.04649 0.05118 -0.03512 0.09464 49 -0.04662 0.01988 0.13476 -0.00035 -0.03586 -0.03664 50 -0.02859 0.04831 -0.04226 0.05836 0.05295 0.10159 51 0.02626 -0.04008 0.01288 0.06499 -0.01423 0.03567 52 -0.02838 -0.04593 0.03085 -0.02710 0.09021 0.09068 53 -0.06288 0.05966 0.00275 0.03763 -0.07859 -0.03702 54 -0.00083 -0.08908 -0.04689 -0.00659 -0.07335 -0.03285 7 8 9 10 11 12 Frequency 73.43 95.55 112.63 131.57 144.07 196.20 1 -0.01302 0.01637 0.00723 -0.02042 -0.04410 -0.02361 2 -0.04954 -0.03668 0.00763 0.05590 0.05764 0.00322 3 -0.06080 -0.03740 -0.00804 0.07048 0.09017 -0.03308 4 -0.02733 0.02326 0.00101 -0.01102 0.00511 -0.04770 5 -0.00487 -0.00626 0.01420 -0.02340 0.02948 0.03599 6 -0.01806 -0.03052 0.00332 0.01100 0.01256 0.01235 7 -0.04203 0.01917 -0.00411 0.02925 0.00675 -0.00571 8 0.02079 -0.00661 0.01861 -0.08528 0.01579 -0.03997 9 0.00111 -0.04281 0.00894 -0.02374 -0.04056 0.00718 10 -0.04650 -0.00090 0.00784 0.03056 0.01923 0.04113 11 0.02450 -0.00370 0.01106 -0.07629 -0.01146 -0.12663 12 0.00461 -0.01989 0.00051 -0.03274 -0.04616 -0.00345 13 -0.04770 0.00720 -0.01470 0.06174 0.03253 0.08727 14 0.02675 -0.00080 0.04455 -0.13475 -0.02573 -0.21130 15 0.00539 0.00508 -0.00216 -0.04895 -0.03361 -0.02535 16 0.00060 0.04613 0.04663 0.07547 -0.00182 -0.03712 17 0.05699 0.06855 0.10398 0.10260 -0.08487 0.06115 18 0.13725 -0.03291 0.08773 0.01670 0.10807 -0.03731 19 -0.01578 0.07207 0.02948 0.08520 -0.05026 0.03337 20 0.09075 0.06837 0.11274 0.12725 -0.07481 0.11147 21 0.18959 -0.06251 0.11611 0.02996 0.17548 -0.06850 22 0.04883 0.01780 0.12745 0.15256 0.02539 -0.16873 23 0.03248 0.09498 0.16807 0.20518 -0.19638 -0.03453 24 0.14542 -0.03569 0.11493 0.04850 0.09831 -0.07903 25 -0.03894 0.04847 -0.02866 -0.02804 0.02904 0.03598 26 0.04878 0.03665 0.01811 -0.04733 0.03426 0.12149 27 0.06957 0.00430 0.02711 -0.03325 0.04760 0.04015 28 -0.08337 0.07451 -0.10074 -0.09671 0.01805 0.15068 29 0.07483 0.00734 -0.05222 -0.15615 0.13995 0.24478 30 0.06499 0.00417 -0.00021 -0.06344 0.06276 0.08325 31 -0.02589 0.02395 -0.01159 -0.02787 0.04348 -0.02292 32 0.00699 0.03622 0.01563 -0.03879 0.01667 0.03988 33 0.00418 0.04178 0.00660 -0.02208 0.00190 0.02496 34 -0.01619 0.00851 -0.01453 -0.04160 0.05385 0.02390 35 -0.01919 0.07899 0.02710 -0.00997 -0.01063 -0.06935 36 -0.03028 0.15190 -0.00974 -0.02183 0.00602 -0.02662 37 -0.02947 -0.03894 0.04153 -0.01471 -0.02298 0.01104 38 -0.00600 -0.01583 -0.02737 0.00475 -0.01341 -0.03452 39 0.00046 -0.02074 -0.01180 -0.01802 -0.04718 0.00836 40 -0.05735 -0.05319 0.10274 -0.04842 -0.03376 0.00505 41 0.06248 -0.01854 -0.14187 0.06536 -0.03356 -0.00761 42 0.01159 -0.04570 -0.01063 -0.02215 -0.08086 0.02623 43 0.01730 -0.05068 0.01365 -0.01971 -0.05177 -0.01200 44 -0.10613 -0.02715 0.05695 0.00747 0.00603 0.03007 45 -0.01550 0.00964 -0.01377 -0.01176 -0.00935 0.00813 46 -0.05359 0.00515 0.02275 0.09535 0.00162 0.00266 47 -0.05360 -0.03390 0.01454 0.07787 0.06264 0.02015 48 -0.07539 -0.06338 -0.03458 0.05364 0.10288 -0.10576 49 -0.04223 0.02951 -0.02423 0.05615 -0.01135 0.02898 50 0.02872 -0.00829 0.04699 -0.14962 0.01086 -0.06944 51 0.00445 -0.04159 0.01715 -0.04546 -0.04523 0.00010 52 -0.01157 0.00160 -0.03114 -0.06121 0.07574 0.08438 53 -0.00671 0.09051 0.03050 -0.01913 -0.00459 -0.04745 54 0.00104 0.18090 -0.00062 -0.04524 0.02068 0.02853 13 14 15 16 17 18 Frequency 248.61 257.79 299.52 352.32 369.92 407.87 1 0.03943 0.00669 0.08247 -0.02645 0.06502 0.03404 2 -0.01702 -0.06769 0.09237 -0.07008 0.03604 -0.00619 3 -0.02298 0.04623 0.00050 0.08873 -0.00437 -0.01012 4 0.00538 0.01145 0.01445 0.05853 0.02042 -0.01139 5 0.01394 0.02012 -0.06122 -0.05119 0.02992 0.01062 6 0.05326 0.07734 -0.00470 -0.01649 0.04153 0.04675 7 0.00723 0.00310 0.03204 0.03427 0.01180 -0.01723 8 0.01984 0.02387 -0.06546 -0.02870 -0.01721 -0.00291 9 0.02546 0.02867 0.00453 -0.03701 -0.03696 0.02339 10 0.05252 0.03444 -0.04196 -0.02167 -0.04919 -0.00693 11 0.00212 0.04619 0.10088 0.01565 -0.00071 -0.01045 12 -0.01870 -0.01371 0.00443 0.00324 -0.00688 -0.00040 13 0.05205 0.03017 -0.08765 -0.02831 -0.01552 0.00652 14 -0.00755 0.04215 0.16914 0.04450 -0.03260 -0.03916 15 -0.03340 -0.03083 0.00288 0.03572 0.03301 -0.01006 16 -0.02747 -0.04002 -0.03040 -0.00923 -0.03262 0.02615 17 0.03475 0.02625 0.03046 0.02922 0.00990 -0.00950 18 -0.02086 -0.03688 -0.01242 -0.01976 -0.01335 0.00509 19 -0.00819 -0.01613 0.06907 0.11442 -0.08328 0.07132 20 0.00196 -0.02811 0.13817 0.14725 -0.15020 0.06887 21 -0.07949 -0.12189 -0.01890 -0.04228 -0.12076 0.03390 22 -0.05430 -0.08447 -0.16438 -0.16864 0.00159 -0.02111 23 0.11062 0.12432 -0.08720 -0.08372 0.21045 -0.10554 24 -0.01551 -0.03271 -0.05759 -0.07068 0.02231 -0.01885 25 -0.02385 -0.02199 0.00263 0.02406 -0.01597 0.03167 26 -0.01408 -0.02011 0.04669 0.03148 -0.02941 0.00990 27 0.03078 0.04357 0.03274 0.04294 0.05197 0.00477 28 -0.01853 -0.01033 0.10569 0.14469 -0.09039 0.08361 29 -0.06602 -0.10517 0.18168 0.18007 -0.20833 0.09722 30 0.02271 0.03168 0.07561 0.09077 0.00580 0.02792 31 -0.01372 -0.00608 -0.04209 0.02232 0.03036 0.00200 32 0.00644 0.01781 -0.04533 -0.01747 0.05182 -0.01325 33 0.03790 0.07317 -0.00239 0.00291 0.07433 0.00437 34 -0.00258 0.00408 -0.03602 -0.01903 0.06275 -0.03066 35 -0.01190 -0.01222 -0.07198 0.09832 -0.01147 0.05697 36 -0.02758 -0.04939 0.02594 -0.09900 -0.02455 0.03109 37 0.02298 0.01396 -0.00883 -0.02229 -0.07252 -0.01577 38 0.00620 0.01663 0.03291 -0.00281 -0.01210 -0.00365 39 -0.02524 -0.02920 -0.01066 0.00601 -0.01372 -0.00972 40 -0.01486 -0.01723 0.00712 0.00323 -0.01566 -0.00674 41 0.00670 0.00002 -0.02637 -0.01335 -0.01979 -0.00540 42 -0.08218 -0.09787 -0.03803 0.04113 0.07877 -0.00085 43 -0.00848 -0.00296 0.00891 -0.00612 -0.02315 -0.00564 44 -0.00308 -0.02072 -0.02419 -0.00471 -0.00262 0.00074 45 0.03238 0.03066 -0.00796 -0.02386 -0.11580 -0.03008 46 -0.54458 0.35897 0.14432 -0.05962 0.00678 -0.01048 47 -0.20522 0.06869 0.08336 -0.08401 0.01604 -0.01400 48 0.51623 -0.41400 0.11176 0.13591 0.05735 -0.00842 49 -0.04310 -0.02769 0.03265 0.04061 0.03334 -0.02311 50 0.01034 -0.00855 -0.11356 -0.02477 -0.08539 -0.04354 51 0.01667 0.01056 -0.01372 -0.03407 -0.05893 0.00853 52 -0.00870 -0.00512 -0.00699 -0.16572 0.08132 0.04526 53 -0.00853 -0.01821 -0.05840 0.14975 -0.00600 -0.28340 54 -0.01794 -0.06503 0.05957 0.03186 -0.01405 -0.82191 19 20 21 22 23 24 Frequency 439.37 488.13 564.57 629.16 663.57 695.22 1 0.07822 0.03472 0.04080 -0.01743 -0.02176 0.07949 2 0.02796 0.02258 -0.07124 -0.01047 0.01714 -0.02706 3 -0.03512 0.02705 0.05123 0.01069 -0.03566 0.03920 4 -0.02690 0.06531 0.04101 -0.00011 -0.03514 -0.01287 5 0.01922 -0.06994 0.05862 -0.02345 0.05220 0.00288 6 0.08872 -0.07146 0.06782 -0.02790 0.04834 0.07145 7 -0.06875 -0.04708 0.07164 -0.00224 -0.01344 -0.07562 8 0.02841 0.10961 0.05587 -0.06962 0.00889 -0.06363 9 0.06975 0.01519 0.00374 0.13270 0.01213 -0.01676 10 -0.00360 0.03334 0.05644 -0.02590 -0.00365 -0.06697 11 -0.04006 -0.06664 0.02248 -0.02283 0.00685 -0.02319 12 0.00477 -0.00146 0.01459 0.11751 0.00194 -0.06285 13 -0.01599 -0.03310 0.11116 -0.06469 0.11350 -0.16050 14 -0.04039 0.05703 -0.02082 -0.00141 -0.19954 0.07442 15 -0.02187 0.03648 0.08650 0.06180 -0.04421 -0.12815 16 0.07546 -0.04673 -0.02443 -0.02577 -0.02597 -0.04343 17 -0.04030 0.03650 0.01892 0.01001 0.02125 0.02289 18 0.00412 -0.00464 0.00384 -0.00259 0.01281 -0.00229 19 0.11376 0.04786 -0.03860 -0.12345 0.22472 -0.15109 20 0.06394 0.07086 0.13657 -0.11152 0.21620 -0.05386 21 0.07012 -0.08214 0.14110 -0.01627 -0.08231 0.03840 22 0.05565 -0.15839 0.02983 0.04351 -0.27609 0.05469 23 -0.16710 0.08107 -0.13322 0.07869 -0.00019 0.04668 24 -0.01908 -0.02285 -0.00414 0.02283 -0.04546 0.02552 25 0.06093 -0.03887 -0.05899 -0.00054 -0.05099 -0.02286 26 -0.02732 -0.02136 0.03495 0.05878 -0.09426 0.07221 27 -0.01561 0.05129 -0.09631 -0.01622 0.05074 -0.04893 28 0.16957 -0.04040 -0.04757 -0.10232 -0.03608 -0.12987 29 0.07150 0.01816 0.13309 -0.02188 0.10959 0.03692 30 0.02545 0.05553 -0.07545 -0.05140 0.08501 -0.07626 31 -0.01638 0.01937 -0.03118 0.02860 0.07140 0.03474 32 -0.02654 -0.05183 -0.00307 -0.00099 -0.07460 -0.02877 33 0.02654 -0.02782 -0.06674 -0.04545 -0.10116 -0.07158 34 -0.04172 0.00891 -0.02956 0.04907 0.06289 0.05553 35 0.03564 -0.01521 -0.05098 0.03519 0.03149 0.03466 36 -0.04641 0.02885 0.03966 0.00153 0.02559 0.00802 37 -0.01049 0.01527 -0.03803 0.00134 -0.02149 0.02963 38 -0.02243 -0.06393 -0.00957 0.00807 0.05061 -0.01939 39 -0.02519 -0.01555 -0.00498 0.00810 0.00678 -0.02230 40 -0.02465 -0.02441 -0.02132 -0.05289 0.00889 0.03486 41 0.00716 0.03085 -0.01319 -0.01240 -0.01956 0.02827 42 -0.01350 0.00748 0.02612 -0.07936 -0.00447 0.01680 43 -0.01200 -0.01594 -0.01081 0.04728 0.00914 -0.02766 44 0.01311 0.03204 0.00472 0.02738 -0.01415 -0.00918 45 -0.05227 -0.02528 -0.07015 -0.07414 -0.00087 0.06171 46 0.06233 0.15560 -0.06475 -0.00005 -0.03953 0.03804 47 0.02802 0.03542 -0.07158 -0.01180 0.02307 -0.03223 48 -0.05201 0.05869 -0.05453 0.03298 -0.08637 0.01610 49 -0.14286 -0.17820 0.06874 0.07198 0.07508 -0.20191 50 0.07085 0.36457 0.01736 -0.03224 -0.14623 -0.02197 51 0.07632 0.09493 -0.01080 0.15893 -0.03563 -0.02103 52 -0.18503 0.01781 0.07246 0.02457 0.00230 0.02303 53 0.17614 -0.04913 -0.02874 0.03886 0.05308 0.04134 54 0.30762 -0.05448 0.09610 0.00983 0.07646 0.02508 25 26 27 28 29 30 Frequency 736.48 759.26 823.85 843.99 952.40 982.66 1 -0.02308 0.03877 -0.03692 -0.01503 0.02363 0.00424 2 0.00624 -0.00725 0.00978 0.00417 -0.01467 -0.00306 3 -0.01801 0.02813 -0.02041 -0.00611 0.03069 0.00463 4 -0.00933 0.03692 -0.00548 0.00325 0.02666 -0.00236 5 0.03794 -0.04233 -0.02800 -0.04494 0.05775 -0.00192 6 0.01311 -0.05609 -0.01824 -0.03433 -0.02980 -0.00539 7 0.03764 -0.06972 0.01317 -0.01713 0.01879 -0.00316 8 -0.07405 0.02757 -0.04509 0.00714 -0.00518 -0.00475 9 -0.01372 -0.00158 0.10374 0.08723 0.00808 0.00597 10 -0.02739 -0.05134 0.12061 -0.00073 -0.08329 0.00595 11 0.00996 -0.05338 -0.01679 0.12103 -0.05404 0.00895 12 0.02170 0.01125 -0.04401 -0.00418 0.09622 -0.00906 13 -0.22612 0.06010 -0.07529 0.27658 -0.10017 0.01563 14 0.34902 -0.28955 0.29861 -0.36067 -0.06133 -0.00913 15 0.08325 -0.09326 -0.01589 -0.09910 0.05659 -0.01568 16 -0.00054 -0.01048 -0.00714 -0.00645 0.03022 -0.06929 17 0.00844 0.01351 0.00519 0.00707 -0.02520 -0.11585 18 0.00361 -0.00625 -0.00363 -0.00425 0.01906 -0.02846 19 0.15116 0.02546 -0.01709 -0.02983 0.14035 0.28337 20 0.28385 0.23824 0.04744 0.03606 -0.06348 0.40031 21 0.11185 0.18467 0.05038 0.05264 -0.14636 0.09540 22 -0.06992 0.04259 0.02552 0.02499 -0.09619 0.34522 23 -0.16563 -0.19174 -0.03647 -0.05039 0.10949 0.57464 24 -0.03533 -0.02127 -0.00126 -0.00430 0.00492 0.15709 25 -0.06310 -0.06205 -0.01397 -0.01198 0.00822 0.01800 26 -0.08437 -0.03662 -0.00294 0.00215 -0.02315 0.02241 27 -0.03774 -0.07337 -0.01821 -0.01819 0.01826 0.00603 28 0.07001 0.06526 0.00543 0.00411 -0.02185 0.06846 29 0.10442 0.06591 0.01428 -0.00184 0.07125 0.12763 30 0.02265 -0.02913 -0.01136 -0.01561 0.02819 0.03347 31 -0.00346 -0.01749 -0.00350 -0.00094 -0.01052 -0.00589 32 0.05629 0.06810 0.00588 0.00600 0.04535 0.00635 33 0.04971 0.08522 0.01686 0.02053 -0.03202 -0.00639 34 0.05548 0.04552 0.03613 0.02479 -0.04874 -0.00349 35 0.00465 -0.00073 0.01527 0.01041 -0.02175 0.00114 36 -0.00257 -0.00743 -0.00230 -0.00256 0.00352 -0.00026 37 0.05034 -0.02367 -0.05930 0.03808 0.00179 0.00059 38 -0.09866 0.09224 0.08455 -0.10572 0.01781 -0.00171 39 -0.00622 0.01545 -0.05337 -0.06076 -0.08371 0.00626 40 -0.02457 0.01320 0.05676 0.02710 0.09635 -0.00726 41 0.03211 -0.02435 -0.00236 0.03978 0.04656 -0.00387 42 -0.00945 -0.02636 0.04591 0.02788 -0.02640 0.00239 43 -0.00066 0.02915 -0.07124 -0.07330 -0.07391 0.00399 44 0.03299 -0.01802 -0.05880 0.00452 -0.03486 0.00200 45 -0.00056 0.01620 -0.01498 -0.00215 0.00773 -0.00128 46 -0.05822 0.06859 0.01456 0.04777 -0.08307 -0.00028 47 0.00670 -0.01422 0.01522 0.00498 -0.01749 -0.00324 48 -0.04768 0.09115 -0.00028 0.05208 -0.05853 0.00049 49 -0.03666 0.00339 -0.12631 0.10740 0.16449 -0.01661 50 0.08883 -0.03297 0.09581 -0.23011 0.09747 -0.00689 51 0.03970 -0.01460 0.13725 0.01356 0.07308 0.00231 52 0.11220 0.10546 0.01638 0.00697 0.10711 0.02349 53 -0.00173 -0.00132 0.01168 0.01260 -0.01245 0.00163 54 -0.02237 -0.01098 -0.01138 0.00105 0.02301 0.00263 31 32 33 34 35 36 Frequency 993.81 1008.75 1026.47 1128.52 1200.47 1234.05 1 0.00841 0.00651 -0.03830 -0.03190 -0.08492 0.00375 2 -0.00337 -0.00573 0.02119 0.00657 0.01550 -0.02705 3 0.00713 0.00823 -0.03914 -0.03899 -0.06547 -0.00673 4 -0.00638 0.00281 0.00790 -0.00336 0.18692 -0.06057 5 -0.01629 -0.00564 -0.01648 -0.05956 -0.00111 -0.02748 6 -0.01161 -0.01095 0.05907 0.06528 0.08973 0.02165 7 -0.05073 -0.01839 0.03713 0.01851 -0.00287 -0.00687 8 0.10150 0.00348 0.03800 0.03206 -0.00255 0.00756 9 0.03105 0.01737 -0.05306 -0.04473 0.02719 -0.03329 10 0.01736 0.01400 -0.03117 0.00187 -0.03712 0.02194 11 -0.05930 0.00601 -0.03062 -0.00940 -0.01743 0.00337 12 -0.01550 -0.02513 0.07340 0.03893 -0.01585 0.03040 13 -0.23803 -0.01734 -0.00605 0.05589 -0.11405 0.13154 14 0.37158 0.04618 -0.01216 -0.00391 -0.03633 0.02247 15 0.05363 -0.03984 0.17342 0.19035 -0.22205 0.33668 16 -0.00588 0.02838 -0.05496 0.02375 0.00328 0.01312 17 -0.00470 0.03069 0.04382 -0.03282 -0.00282 -0.00562 18 -0.00185 0.01740 -0.05104 0.05465 -0.00374 -0.00486 19 0.03317 -0.19847 -0.32687 0.18448 0.00906 0.02668 20 0.05988 -0.38105 0.03728 -0.09030 0.00623 -0.01090 21 0.01979 -0.14529 0.26062 -0.20520 -0.00265 -0.02104 22 -0.01615 0.11666 0.33144 -0.23966 0.00941 0.04639 23 -0.02777 0.26191 -0.04127 0.18128 -0.00870 -0.05019 24 -0.00708 0.06790 0.02984 0.02325 -0.00287 -0.00457 25 0.00369 -0.04320 -0.00916 -0.01566 0.00267 0.00555 26 0.00998 -0.07814 -0.00758 0.04656 0.01012 -0.00680 27 -0.00026 -0.02372 0.01463 -0.10012 0.00198 0.04007 28 -0.04257 0.33109 0.26551 -0.27906 -0.03829 0.12969 29 -0.07125 0.60963 0.01691 0.24345 -0.00497 -0.14431 30 -0.02374 0.16689 0.07293 -0.11880 -0.00625 0.04687 31 0.01308 -0.01194 0.02645 -0.03075 0.00899 -0.10231 32 0.00408 0.02007 -0.08687 -0.03291 0.01307 0.01639 33 -0.00076 -0.01307 0.02529 0.07038 -0.01802 -0.06394 34 -0.00415 -0.00144 0.02333 0.04883 -0.04750 0.02359 35 -0.00039 0.00326 0.00409 0.00828 -0.00236 0.04306 36 -0.00047 0.00118 0.00313 -0.00230 -0.00324 -0.00930 37 0.00831 0.00258 -0.00182 -0.00462 0.00989 -0.00582 38 -0.01851 -0.00328 0.00668 0.00170 0.00280 -0.00065 39 0.00359 0.01334 -0.03268 -0.00866 0.00590 0.00474 40 0.00755 -0.01658 0.04434 0.01905 -0.00920 0.01967 41 0.00899 -0.00894 0.02448 0.01120 -0.00472 0.01089 42 -0.00498 0.00635 -0.02117 -0.01154 0.00437 -0.01424 43 -0.00909 0.00946 -0.02471 -0.00572 -0.00014 -0.00544 44 0.00016 0.00437 -0.01110 -0.00229 -0.00027 -0.00133 45 -0.00142 -0.00120 0.00074 -0.00098 0.00237 -0.00489 46 0.02655 0.01474 0.03992 0.15712 0.13994 0.29040 47 -0.00528 -0.00452 0.02414 0.00845 0.02471 -0.02420 48 0.03762 0.00749 0.02005 0.14003 0.12854 0.26819 49 0.41360 0.01617 0.11395 -0.02069 -0.11554 -0.17545 50 -0.58788 -0.10706 0.06090 0.00102 -0.09435 -0.07669 51 -0.16434 -0.02145 -0.02748 -0.05824 -0.01809 -0.09214 52 0.00011 0.07970 -0.19465 -0.21541 0.29472 0.50295 53 0.00802 0.00213 -0.01048 -0.00614 0.00962 0.06201 54 0.01591 0.00283 -0.03257 -0.03600 0.04064 0.05060 37 38 39 40 41 42 Frequency 1272.12 1282.60 1324.18 1337.56 1352.50 1420.80 1 0.00115 -0.00105 -0.00228 0.00646 0.00518 0.01117 2 -0.03414 -0.02020 0.00359 0.02219 0.02398 0.00032 3 -0.01916 -0.00616 -0.00215 0.00558 0.00144 0.00787 4 -0.09024 -0.02410 0.00159 -0.02482 -0.03618 -0.05769 5 0.01993 0.01540 -0.00187 -0.07391 -0.06601 -0.01631 6 0.00186 0.02060 -0.00098 0.03232 0.02698 -0.01914 7 0.01243 0.03497 0.00555 0.02281 -0.00272 0.05117 8 -0.00996 0.02000 -0.00238 0.01767 0.00654 0.04015 9 0.00031 0.00078 0.00664 -0.00588 -0.01105 -0.04452 10 0.00505 -0.01680 -0.00520 -0.01129 0.00321 0.04721 11 0.00577 -0.00255 -0.00058 -0.00020 0.00131 0.00268 12 -0.01246 -0.02188 -0.01663 -0.04024 0.00420 0.13120 13 -0.00549 -0.16858 0.00756 -0.01752 0.02732 -0.19531 14 -0.00104 -0.02621 -0.00979 -0.02985 0.00127 -0.01246 15 -0.05758 -0.44560 0.00090 -0.10860 0.06885 -0.52871 16 -0.01017 0.00469 -0.04485 0.01348 -0.01636 -0.00064 17 0.01077 -0.00827 0.00585 -0.00027 0.00393 0.00060 18 -0.01193 0.01696 0.08741 -0.02694 0.02258 -0.00152 19 -0.03933 0.03899 -0.02827 -0.00655 -0.06584 -0.03960 20 0.04412 -0.02982 0.00032 -0.00762 0.00787 0.00883 21 0.05463 -0.04347 0.03904 -0.00611 0.06933 0.05038 22 0.00279 -0.02650 -0.34693 0.09348 -0.15543 -0.04593 23 -0.01292 0.02034 0.21026 -0.05313 0.10542 0.03387 24 -0.01128 0.01231 0.05687 -0.01767 0.01230 -0.00515 25 -0.00269 0.00027 0.01546 -0.00217 0.01548 0.00905 26 -0.01326 0.00797 0.01098 0.00498 0.00925 -0.00405 27 -0.00983 0.00127 -0.08741 0.01712 -0.04591 -0.00579 28 -0.13808 0.16830 0.55607 -0.22659 0.03408 -0.03293 29 0.11715 -0.12492 -0.32960 0.13486 -0.01581 0.02301 30 -0.02051 0.01474 -0.03930 -0.00230 -0.04656 -0.01116 31 0.15290 -0.11024 0.03946 -0.01700 0.05199 0.00903 32 0.03698 -0.02300 0.00191 -0.02666 -0.04997 -0.01812 33 0.01975 -0.02181 -0.00309 0.02120 0.04419 0.01557 34 -0.07590 0.05761 -0.01376 0.00318 -0.04178 -0.00363 35 -0.01826 0.01598 -0.00348 0.02553 0.02707 0.00944 36 -0.00609 0.00470 -0.00043 -0.01274 -0.02045 -0.00542 37 0.00704 0.01633 0.00415 0.01895 -0.00932 0.04917 38 0.00055 0.00785 -0.00741 -0.00745 0.00950 0.01896 39 0.02793 -0.01848 0.07980 0.14113 -0.10540 -0.01232 40 0.00623 -0.02938 0.03169 0.04513 -0.03976 -0.02143 41 0.00205 -0.01637 0.01734 0.02365 -0.02114 -0.01120 42 -0.00677 0.02389 -0.03035 -0.04735 0.03801 0.01717 43 -0.01617 0.00319 -0.03505 -0.06372 0.04845 -0.03394 44 -0.00576 0.00020 -0.01143 -0.02145 0.01622 -0.01260 45 -0.01279 0.00531 -0.02874 -0.05252 0.03980 -0.02043 46 0.41394 0.19703 -0.02191 -0.21809 -0.18780 -0.02111 47 -0.03122 -0.01953 0.00323 0.01951 0.02012 0.00015 48 0.40677 0.19015 -0.02200 -0.22137 -0.18305 -0.03052 49 0.14379 0.47747 -0.06693 0.18844 0.23513 -0.36412 50 0.15301 0.27159 -0.00750 0.15490 0.12163 -0.18550 51 0.07860 0.16768 -0.00550 0.07642 0.06958 -0.19167 52 0.06384 -0.05278 -0.00190 0.29683 0.50303 0.10295 53 -0.00616 0.00650 -0.00386 0.04038 0.04671 0.01348 54 0.02494 -0.02260 -0.00354 0.03170 0.05508 0.00842 43 44 45 46 47 48 Frequency 1466.51 1539.74 1645.77 1679.96 1696.96 3120.62 1 0.00050 -0.00011 -0.00325 0.00041 0.00329 0.00054 2 -0.00734 -0.00021 0.00236 -0.00249 -0.01242 -0.00075 3 0.00199 -0.00026 -0.00079 0.00101 0.00434 0.00062 4 0.01679 -0.03007 -0.05156 -0.00142 0.00116 -0.00085 5 0.02160 -0.02549 -0.08182 -0.00103 0.13138 0.00055 6 -0.00800 0.00223 0.02788 -0.00304 -0.08968 -0.00092 7 -0.00936 0.06951 0.14564 0.01878 0.06782 0.00803 8 -0.00592 0.03136 0.06862 0.00875 0.01824 0.02667 9 0.00374 0.03018 0.07122 0.01070 0.05619 -0.07499 10 -0.00290 -0.01302 -0.10389 -0.01390 -0.06014 0.00260 11 0.00076 -0.00568 -0.04511 -0.00518 -0.02080 0.00136 12 -0.01041 -0.00812 -0.07837 -0.01007 -0.05901 0.00045 13 0.01405 -0.10458 -0.02565 -0.00469 -0.02081 0.00130 14 0.00491 -0.02708 -0.06317 -0.00764 -0.01543 -0.00104 15 0.03823 -0.23977 0.13480 0.01264 0.08096 -0.00015 16 0.02484 0.00257 0.01702 -0.14287 0.00260 -0.00495 17 -0.00556 -0.00095 -0.00767 0.07521 -0.00282 0.00203 18 -0.03365 -0.00359 -0.00989 0.06565 -0.00083 0.00418 19 -0.36815 -0.01006 -0.01036 0.03785 -0.00064 0.03423 20 0.09359 0.00200 0.00822 0.04234 -0.02731 -0.03087 21 0.51488 0.01566 0.04723 -0.21675 -0.01561 0.03103 22 -0.42379 -0.00526 -0.02964 0.16642 0.01477 0.01662 23 0.28938 0.00630 0.01800 -0.15164 0.01199 0.01127 24 -0.08070 -0.00488 -0.02041 0.12367 -0.00085 -0.07809 25 0.09604 -0.00015 -0.01387 0.16665 -0.01020 -0.00007 26 -0.05847 -0.00240 -0.00320 -0.08948 0.02121 -0.00077 27 0.01166 0.00304 0.01452 -0.04226 -0.01432 0.00215 28 -0.22703 -0.00604 0.02998 -0.14242 -0.03849 0.00543 29 0.12983 0.01157 -0.02334 0.09196 0.03710 0.00443 30 -0.02801 0.00555 0.01878 -0.10003 -0.01723 -0.02725 31 -0.05930 0.00195 0.01245 -0.03313 -0.02175 0.00080 32 0.01195 0.01294 0.07246 0.01440 -0.15411 0.00055 33 -0.01334 -0.00561 -0.04029 -0.00531 0.09114 -0.00048 34 0.01293 0.00271 0.00514 0.00010 0.00156 -0.00023 35 0.00085 0.00323 -0.00644 0.00201 0.01927 -0.00079 36 0.00192 -0.00132 0.00384 -0.00139 -0.00872 0.00025 37 -0.00113 -0.17979 0.05933 0.00439 0.01094 -0.00136 38 -0.00140 -0.08313 0.03375 0.00300 0.00391 -0.00050 39 0.00930 0.00117 -0.02765 -0.00266 0.01128 0.00041 40 0.00350 0.06942 -0.03213 -0.00266 -0.00165 0.00023 41 0.00164 0.03815 -0.01910 -0.00135 -0.00113 0.00012 42 -0.00350 -0.03766 0.01846 0.00128 -0.00207 0.00006 43 -0.00143 0.07643 -0.00574 0.00046 -0.00148 0.00084 44 -0.00065 0.03153 -0.00442 -0.00017 -0.00162 0.00033 45 -0.00198 0.04095 0.00623 0.00112 0.00052 0.00051 46 0.03939 0.00164 -0.02361 0.00915 0.07648 0.00104 47 -0.00586 -0.00170 0.00570 -0.00227 -0.00998 0.00679 48 0.03817 0.00578 -0.04207 0.00370 0.07980 0.00066 49 0.01757 -0.11382 -0.17877 -0.02523 -0.14656 -0.13012 50 -0.00194 -0.03171 -0.04981 -0.01069 -0.09824 -0.33924 51 0.00847 -0.02350 -0.00824 -0.00144 -0.01397 0.87903 52 -0.03871 0.01914 -0.10560 0.00190 0.19510 -0.00059 53 -0.00060 0.00760 -0.00250 0.00360 0.02359 0.00768 54 -0.00623 0.01088 -0.01236 -0.00023 0.02136 -0.00198 49 50 51 52 53 54 Frequency 3137.64 3150.81 3222.46 3240.33 3810.05 3812.07 1 -0.00003 0.00029 0.00001 0.00006 -0.00982 0.00404 2 0.00037 -0.00076 0.00005 -0.00006 0.05388 -0.02369 3 0.00023 0.00017 0.00003 0.00005 0.00828 -0.00401 4 0.00020 -0.00036 -0.00004 -0.00096 0.00051 0.00055 5 0.00043 0.00110 0.00000 0.00002 0.00123 -0.00011 6 0.00006 -0.00141 -0.00002 -0.00096 0.00011 0.00005 7 0.00043 0.00211 -0.00006 -0.00274 0.00002 -0.00096 8 0.00097 0.00324 -0.00048 -0.00072 -0.00033 -0.00045 9 -0.00254 -0.00639 0.00141 -0.00306 -0.00022 0.00026 10 0.00065 -0.00778 -0.00056 0.06677 -0.00007 0.00011 11 0.00042 -0.00481 -0.00035 0.04314 -0.00002 -0.00029 12 -0.00029 0.00219 0.00017 -0.02319 0.00010 0.00069 13 -0.00686 0.08168 0.00571 -0.75361 0.00388 0.00868 14 -0.00426 0.05319 0.00386 -0.49296 0.00276 0.00513 15 0.00247 -0.03209 -0.00235 0.29579 -0.00108 -0.00354 16 0.03255 0.04316 0.02381 0.00459 0.00021 -0.00047 17 -0.01490 -0.02288 -0.03850 -0.00262 -0.00017 0.00014 18 -0.02222 -0.01899 0.08242 -0.00137 0.00005 0.00043 19 -0.21092 -0.36444 -0.42530 -0.04117 0.00017 0.00187 20 0.18909 0.32589 0.37496 0.03671 -0.00042 -0.00345 21 -0.18581 -0.31994 -0.35605 -0.03594 0.00017 0.00138 22 -0.08703 -0.10996 0.14468 -0.00975 0.00024 0.00200 23 -0.05917 -0.07480 0.08502 -0.00714 0.00051 0.00156 24 0.41156 0.52161 -0.63630 0.04815 -0.00136 -0.00489 25 -0.01989 0.00691 -0.00124 0.00125 0.00009 -0.00018 26 -0.00717 0.00805 -0.00111 0.00050 0.00012 0.00057 27 0.06636 -0.04094 0.00655 -0.00475 -0.00032 0.00030 28 0.15631 -0.10537 0.01411 -0.01263 -0.00110 0.00213 29 0.12567 -0.08505 0.01003 -0.01076 -0.00002 0.00311 30 -0.75938 0.51722 -0.06605 0.06267 0.00364 -0.00987 31 -0.00098 0.00046 -0.00034 0.00016 0.00031 -0.00029 32 -0.00006 0.00030 0.00015 0.00019 -0.00077 -0.00231 33 0.00014 -0.00032 -0.00012 -0.00026 0.00071 0.00098 34 0.00016 0.00001 0.00004 -0.00025 -0.00080 -0.00064 35 0.00019 -0.00079 0.00019 -0.00084 -0.02265 -0.05091 36 -0.00013 0.00028 -0.00006 0.00030 0.00894 0.02021 37 -0.00020 -0.00003 0.00005 0.00147 -0.00008 -0.00054 38 -0.00012 -0.00001 -0.00003 0.00039 -0.00009 -0.00021 39 0.00024 -0.00007 0.00006 0.00115 -0.00001 -0.00019 40 0.00011 0.00003 -0.00002 -0.00068 -0.00010 0.00001 41 0.00054 -0.00038 0.00004 -0.00065 -0.00001 -0.00003 42 -0.00013 0.00004 -0.00001 0.00034 0.00009 -0.00001 43 0.00010 0.00002 -0.00001 -0.00055 0.00019 0.00040 44 0.00016 -0.00004 0.00001 -0.00043 0.00008 0.00018 45 0.00001 0.00000 -0.00002 -0.00037 0.00010 0.00024 46 0.00070 0.00024 -0.00019 -0.00009 0.14755 -0.06488 47 -0.00464 0.00581 -0.00033 0.00067 -0.86038 0.37945 48 -0.00178 0.00196 -0.00059 -0.00067 -0.14072 0.06283 49 -0.00421 -0.01380 0.00274 0.00198 -0.00046 0.00122 50 -0.01080 -0.03382 0.00660 -0.00111 -0.00140 0.00549 51 0.02933 0.08641 -0.01785 0.00617 0.00272 -0.01024 52 0.00226 -0.00256 0.00045 -0.00179 0.00458 0.01011 53 -0.00108 0.00785 -0.00190 0.01114 0.36265 0.82216 54 0.00292 -0.00458 0.00096 -0.00472 -0.14375 -0.32629 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -98.470 || 0.380 0.161 -0.106 2 -67.230 || -0.093 -0.192 0.151 3 -29.205 || 0.156 0.029 0.009 4 31.992 || 0.106 0.035 -0.125 5 40.077 || 0.104 0.099 -0.008 6 48.606 || -0.097 0.207 0.010 7 73.435 || -0.081 0.145 0.102 8 95.550 || 0.067 0.087 -0.005 9 112.626 || -0.356 0.018 -0.021 10 131.573 || 0.342 -0.127 -0.075 11 144.071 || 0.294 0.184 0.077 12 196.198 || 0.069 -0.097 -0.166 13 248.614 || -0.651 -0.561 1.046 14 257.785 || -0.289 -0.190 0.779 15 299.517 || 0.365 0.343 0.427 16 352.321 || -0.223 0.144 0.332 17 369.924 || -0.069 -0.200 0.165 18 407.866 || -0.040 0.414 1.229 19 439.373 || -0.570 -0.264 0.611 20 488.127 || 0.009 -0.113 0.014 21 564.565 || 0.373 0.708 -0.238 22 629.165 || -0.455 -0.414 0.290 23 663.572 || -0.020 -0.117 0.035 24 695.217 || -0.714 -0.258 -0.403 25 736.483 || -0.056 0.348 -0.057 26 759.264 || -0.307 -0.169 -0.103 27 823.854 || -0.325 0.170 -0.155 28 843.993 || 0.543 -0.600 -0.176 29 952.395 || -0.210 0.381 -0.714 30 982.664 || 0.515 1.082 0.282 31 993.812 || 0.694 0.639 0.348 32 1008.750 || 0.557 0.477 0.175 33 1026.474 || -0.182 -0.665 0.234 34 1128.520 || -0.315 -0.779 0.443 35 1200.469 || 2.271 -0.388 1.069 36 1234.053 || 0.579 -0.287 0.444 37 1272.120 || 2.435 1.321 0.787 38 1282.602 || -0.377 -0.538 0.048 39 1324.183 || 0.942 0.804 0.974 40 1337.559 || 1.691 1.197 1.592 41 1352.496 || 0.631 0.130 -1.342 42 1420.805 || 0.246 0.317 -0.718 43 1466.509 || -0.999 -0.310 0.503 44 1539.741 || -1.477 -0.311 0.014 45 1645.770 || -1.951 -2.169 -0.475 46 1679.959 || -0.070 -0.217 -0.046 47 1696.959 || -0.825 -0.769 -0.060 48 3120.621 || 0.558 0.433 0.002 49 3137.644 || 0.274 -0.211 0.156 50 3150.809 || -0.680 -0.343 0.181 51 3222.463 || 0.140 -0.240 0.347 52 3240.334 || -1.030 -0.445 -0.268 53 3810.050 || 0.876 -0.422 0.120 54 3812.069 || 1.152 2.162 -0.642 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -98.470 || 0.007859 0.181 7.661 1.469 2 -67.230 || 0.002951 0.068 2.877 0.552 3 -29.205 || 0.001089 0.025 1.062 0.204 4 31.992 || 0.001220 0.028 1.189 0.228 5 40.077 || 0.000895 0.021 0.872 0.167 6 48.606 || 0.002266 0.052 2.209 0.424 7 73.435 || 0.001640 0.038 1.598 0.306 8 95.550 || 0.000522 0.012 0.509 0.098 9 112.626 || 0.005517 0.127 5.378 1.031 10 131.573 || 0.006009 0.139 5.858 1.123 11 144.071 || 0.005465 0.126 5.328 1.021 12 196.198 || 0.001802 0.042 1.757 0.337 13 248.614 || 0.079362 1.831 77.366 14.832 14 257.785 || 0.031503 0.727 30.711 5.888 15 299.517 || 0.018771 0.433 18.299 3.508 16 352.321 || 0.007834 0.181 7.637 1.464 17 369.924 || 0.003122 0.072 3.044 0.584 18 407.866 || 0.072936 1.683 71.101 13.631 19 439.373 || 0.033265 0.767 32.428 6.217 20 488.127 || 0.000566 0.013 0.552 0.106 21 564.565 || 0.030193 0.697 29.433 5.643 22 629.165 || 0.020043 0.462 19.539 3.746 23 663.572 || 0.000663 0.015 0.646 0.124 24 695.217 || 0.032027 0.739 31.221 5.985 25 736.483 || 0.005526 0.127 5.387 1.033 26 759.264 || 0.005782 0.133 5.636 1.081 27 823.854 || 0.006872 0.159 6.699 1.284 28 843.993 || 0.029746 0.686 28.998 5.559 29 952.395 || 0.030316 0.699 29.554 5.666 30 982.664 || 0.065677 1.515 64.025 12.274 31 993.812 || 0.043852 1.012 42.750 8.195 32 1008.750 || 0.024627 0.568 24.008 4.602 33 1026.474 || 0.022963 0.530 22.385 4.291 34 1128.520 || 0.039120 0.903 38.136 7.311 35 1200.469 || 0.279714 6.453 272.679 52.274 36 1234.053 || 0.026646 0.615 25.976 4.980 37 1272.120 || 0.359541 8.295 350.498 67.193 38 1282.602 || 0.018823 0.434 18.350 3.518 39 1324.183 || 0.107602 2.482 104.896 20.109 40 1337.559 || 0.295965 6.828 288.521 55.311 41 1352.496 || 0.096065 2.216 93.649 17.953 42 1420.805 || 0.029340 0.677 28.602 5.483 43 1466.509 || 0.058356 1.346 56.889 10.906 44 1539.741 || 0.098725 2.278 96.242 18.450 45 1645.770 || 0.378726 8.738 369.201 70.778 46 1679.959 || 0.002350 0.054 2.291 0.439 47 1696.959 || 0.055300 1.276 53.909 10.335 48 3120.621 || 0.021656 0.500 21.111 4.047 49 3137.644 || 0.006237 0.144 6.080 1.166 50 3150.809 || 0.026604 0.614 25.935 4.972 51 3222.463 || 0.008589 0.198 8.373 1.605 52 3240.334 || 0.057723 1.332 56.272 10.788 53 3810.050 || 0.041631 0.960 40.584 7.780 54 3812.069 || 0.277888 6.411 270.899 51.933 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:5.8152D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 1.52921D+01 2 -8.02214D+00 3.76229D+01 3 8.41450D+00 1.98364D+00 1.08265D+01 4 -1.19761D+01 4.09937D+00 -5.93714D+00 4.30793D+01 5 2.20240D+00 -7.08184D+00 2.14555D+00 9.75279D+00 4.89803D+01 6 -7.03846D+00 3.51630D+00 -8.87793D+00 5.38295D+00 -2.16151D+01 2.95365D+01 7 -3.49043D+00 -9.53249D-01 -1.19052D+00 -1.58141D+01 -4.65966D+00 -6.21255D-01 4.90855D+01 8 6.94065D-01 1.33787D-01 2.84037D-02 -7.26458D+00 -9.42037D+00 1.04046D+00 1.80939D+01 2.48916D+01 9 -2.32335D+00 -5.62960D-01 -2.26742D-01 2.02450D+00 2.96922D+00 -7.59282D+00 1.27229D+01 -4.78983D+00 5.27978D+01 10 -8.76904D-02 1.09862D-01 5.09134D-02 -2.37934D+00 -2.60724D+00 -4.82482D-01 -2.35930D+01 -8.14495D+00 -1.41820D+01 5.46320D+01 11 -3.02721D-01 7.17888D-02 4.39340D-03 -8.79915D-01 2.57332D-01 -8.45642D-01 -9.02748D+00 -8.13500D+00 -5.03105D+00 2.41444D+01 12 5.95622D-02 3.56379D-01 1.20885D-01 -1.53174D+00 -2.37489D+00 1.73849D+00 -1.12008D+01 -3.04308D+00 -1.93215D+01 8.58489D+00 13 1.90395D-01 4.97943D-02 6.58802D-02 9.26756D-01 -1.41340D+00 1.39704D-01 -4.04270D+00 -3.13827D+00 1.28676D+00 -6.79839D+01 14 -2.73120D-01 -8.06517D-02 1.33815D-02 -2.33852D-01 2.31735D+00 6.29508D-01 -2.44779D+00 -9.48405D-01 2.06042D-01 -3.79712D+01 15 -2.10744D-01 2.01226D-04 -2.27619D-02 -3.24583D-01 5.77445D-01 -4.06594D-01 -5.90382D+00 -3.59486D+00 1.62870D+00 1.95347D+01 16 5.65682D-02 1.67007D-02 -5.72703D-02 -2.51909D-01 1.33963D-01 -3.82207D-03 -5.41756D-02 4.47840D-02 -2.40163D-03 5.36095D-02 17 1.51718D-02 6.52546D-04 1.22341D-01 7.19062D-02 -1.39969D-01 -3.91831D-02 8.99993D-03 -6.32720D-02 -6.21917D-02 -3.16477D-02 18 -8.89110D-02 3.84795D-02 -2.35299D-01 7.19621D-02 -1.66073D-01 1.81579D-01 -2.76898D-01 -1.23655D-01 -2.55825D-02 1.17638D-01 19 -1.35400D-01 1.94043D-01 -5.21140D-01 1.22120D-02 -7.99619D-01 9.36875D-01 -6.88020D-01 -3.18009D-01 -1.53424D-01 2.08280D-01 20 2.11637D-02 -8.49161D-02 -7.42309D-02 -4.93348D-01 6.56842D-01 -5.71698D-01 3.41248D-01 2.55438D-01 1.59011D-01 -1.36439D-01 21 -6.18757D-02 1.97110D-02 -1.83738D-01 4.28134D-02 -4.16720D-01 5.24251D-01 -2.69082D-01 -1.44268D-01 8.78689D-04 8.52624D-02 22 1.95157D-02 -1.70258D-02 9.61441D-02 1.96538D-01 -4.38682D-01 1.68658D-01 1.53056D-01 3.06973D-02 4.89581D-04 -9.18465D-02 23 4.47008D-02 -2.00821D-02 2.70187D-01 1.86891D-01 -3.93841D-02 -1.67148D-01 9.45942D-02 -1.02207D-01 -1.31031D-01 -1.58556D-01 24 -4.73206D-04 -1.92513D-01 1.56362D-01 -3.70518D-02 7.50283D-01 -8.13379D-01 5.98296D-01 4.10007D-01 3.41391D-01 -1.91400D-01 25 2.12971D-01 -4.52161D-01 2.80543D-01 6.81004D-01 9.27814D-01 -8.88825D-01 3.31829D-01 1.37485D-01 2.70597D-01 -1.38529D-01 26 -1.50875D-01 -6.08180D-03 1.12674D-01 1.46404D+00 -1.06464D+00 1.53105D+00 -2.20818D-01 -1.88307D-01 -2.07039D-01 1.07475D-01 27 4.51297D-02 3.58153D-01 7.58602D-01 -5.86377D-01 1.04797D+00 -7.75964D-01 3.43425D-02 -7.52405D-02 -2.75435D-01 -1.04325D-01 28 -2.09435D-01 3.42314D-01 -2.44733D-03 -1.50121D-01 -1.89130D-01 1.14683D-01 -2.81184D-01 -2.86254D-01 -8.27477D-02 9.16519D-02 29 2.58165D-01 -5.27983D-01 1.37412D-01 1.52385D-01 3.61263D-01 -1.89623D-01 4.50879D-01 1.93412D-01 2.25020D-01 -2.25351D-01 30 6.33236D-03 1.55767D-01 1.09165D-01 -7.61342D-01 6.34134D-01 -1.30775D+00 3.95371D-01 3.00045D-01 3.42801D-01 -7.75465D-02 31 -9.36678D-01 2.46949D+00 -2.34514D+00 -6.85262D+00 -4.36279D+00 2.15384D+00 -1.56351D+00 -2.55551D+00 1.04789D+00 6.89031D-01 32 4.45837D-01 -1.41427D+00 1.26913D+00 -2.20696D+00 -2.69538D+01 1.33784D+01 -2.50464D+00 -1.80269D+00 -2.04257D-01 1.19074D+00 33 -7.26385D-01 2.65339D+00 -1.38957D+00 3.11664D-01 1.16601D+01 -1.22116D+01 2.13150D+00 7.77364D-01 1.87774D-01 -1.03037D+00 34 5.27094D-01 1.86934D-03 4.35971D-01 -2.86332D+00 -2.38113D+00 3.63511D-01 1.15879D+00 5.58257D-01 1.11872D-01 -4.15906D-01 35 9.97779D-02 -1.63219D-01 -3.14987D-02 -4.35081D+00 -1.76193D+00 3.96409D-01 8.64813D-01 3.09910D-01 7.57587D-01 -4.44963D-01 36 1.24344D-01 -2.07936D-01 -2.02188D-01 1.60788D+00 1.22508D+00 4.83699D-01 -4.34801D-01 1.55155D-01 1.84850D-01 2.63936D-01 37 5.43853D-03 -7.62332D-03 1.51517D-01 -3.86971D-01 3.08140D-02 1.50463D-01 6.70620D-01 1.02919D+00 -1.80832D+00 -7.24644D+00 38 -3.04758D-02 6.75801D-03 1.22326D-01 -5.96715D-02 -6.48306D-01 -6.42459D-02 8.47741D-01 6.06487D-01 -3.20126D-01 -1.13901D+00 39 1.84900D-01 -2.64968D-01 -3.03066D-02 1.12870D+00 2.12307D+00 -9.17930D-01 -3.13349D+00 -1.43488D+00 -3.10624D+00 2.57508D+00 40 3.49376D-02 -7.44972D-02 -7.54615D-02 3.87519D-01 5.47248D-01 -3.19243D-01 -8.25219D-01 -5.34810D-01 -4.84941D-01 -4.74483D-02 41 2.90915D-02 3.89758D-02 -3.49015D-02 3.15474D-01 4.11442D-01 1.11424D-02 -6.61637D-01 -4.50730D-01 -3.58132D-01 -7.66450D-01 42 -1.05201D-01 2.93624D-02 -4.38226D-02 -2.71795D-01 -5.01109D-01 1.84496D-01 6.74503D-01 3.64104D-01 3.22135D-01 2.82863D+00 43 -7.62144D-02 8.46611D-02 -1.18943D-01 -6.02136D-02 -4.12224D-01 1.45807D-01 6.92119D-01 2.49653D-01 1.49662D-01 -1.45330D+00 44 2.72789D-02 6.87479D-02 -3.45520D-02 -6.20500D-02 -2.82302D-01 1.69399D-01 1.37439D-01 2.83150D-01 4.06778D-02 -8.53995D-01 45 -9.08324D-02 7.05870D-02 -3.11731D-02 -1.60478D-01 -5.57336D-01 2.84763D-01 6.58498D-01 5.25795D-01 -2.03216D-01 -4.30032D+00 46 -7.31254D+00 1.27944D+01 -2.78975D+00 -3.53161D+00 9.28734D+00 3.33020D-01 7.74568D-01 9.22117D-01 6.14492D-02 -3.85519D-01 47 2.10825D+01 -1.20447D+02 -1.97841D+01 6.47354D-01 -3.52551D+00 5.33253D-01 -6.00566D-01 6.58851D-01 -1.92267D-01 9.06420D-02 48 4.38629D-01 -2.82177D+01 -8.85591D+00 -2.79925D+00 9.27806D+00 -7.30318D-01 -3.41566D-01 -1.94870D-01 1.34615D-01 -2.85180D-02 49 4.77105D-01 1.81934D-02 1.69341D-01 6.78867D-02 -2.82022D+00 6.17179D+00 -1.75210D+01 -5.63017D+00 9.06166D+00 2.17162D+00 50 6.07387D-01 1.18556D-01 -7.50180D-01 -2.84904D+00 -3.30797D+00 6.28638D+00 -3.51877D+00 -2.13535D+01 2.68287D+01 -8.71932D-01 51 2.67298D-01 -1.91770D-01 7.38904D-01 -1.63092D-01 1.06408D+00 -9.27718D-02 8.33498D+00 2.51477D+01 -8.09079D+01 5.55088D-01 52 6.79444D-02 3.03565D-01 -3.25905D-01 -1.97231D+00 -7.54333D-01 -2.60778D-01 -3.48257D-02 -3.43091D-01 2.19714D-01 7.46756D-03 53 -3.10773D-01 -1.80397D-02 -4.75647D-01 -4.30055D-01 4.41027D-01 1.34853D-02 -8.71681D-01 -2.90138D-01 -1.36580D-01 7.26981D-01 54 3.91646D-01 -3.40026D-03 1.33416D-01 -7.70904D-01 2.44886D-01 2.89883D-01 4.03796D-01 5.90398D-01 8.07547D-01 -3.79825D-01 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 2.30233D+01 12 -1.45225D+00 4.54772D+01 13 -3.87229D+01 2.10246D+01 2.44899D+02 14 -3.38410D+01 1.55395D+01 1.42539D+02 1.15595D+02 15 1.38333D+01 -2.22497D+01 -7.22214D+01 -5.43246D+01 9.28772D+01 16 -1.11778D-01 -2.00708D-01 -3.17086D-01 -2.04992D-01 1.76120D-01 5.17478D+01 17 -1.66774D-01 -1.01960D-01 8.87249D-02 2.51713D-02 5.54336D-03 -2.45334D+01 2.71770D+01 18 2.13735D-02 1.46427D-01 2.36677D-01 1.01591D-01 2.93001D-02 -1.07723D+01 -5.36743D+00 5.41059D+01 19 -7.84432D-02 3.14104D-01 8.01215D-01 4.16922D-01 -1.36994D-01 -4.68611D+01 3.07262D+01 -2.56238D+01 1.65926D+02 20 3.66098D-03 -1.86818D-01 -1.03822D+00 -7.30291D-01 3.49980D-01 3.09707D+01 -3.78780D+01 2.49850D+01 -1.19354D+02 1.28265D+02 21 -8.54289D-03 8.53442D-02 3.16880D-01 2.23216D-01 -3.37329D-02 -2.77907D+01 2.65908D+01 -4.08604D+01 9.84654D+01 -9.58924D+01 22 -2.62660D-03 3.31320D-02 1.44704D-01 2.37157D-02 3.02728D-02 -1.86212D+01 7.10426D-01 1.55628D+01 7.58247D+00 2.00745D+00 23 -3.28145D-02 -4.78535D-02 1.23162D-01 7.70296D-02 1.14315D-01 2.15405D-01 -1.42814D+01 1.26505D+01 -3.69790D+00 1.10181D+00 24 8.90150D-02 -2.77811D-01 -1.35198D+00 -9.65736D-01 4.00426D-01 1.77727D+01 1.10444D+01 -9.20592D+01 3.33083D+00 1.26100D+00 25 1.08535D-01 1.28553D-02 -5.25904D-01 -2.73166D-01 8.17165D-02 -3.03577D+01 1.38173D+01 1.25615D+01 -4.22736D+00 2.73483D+00 26 -2.04321D-01 -1.55329D-01 3.48589D-01 2.35750D-01 -3.83994D-02 1.32861D+01 -1.16795D+01 -4.76513D+00 4.64792D+00 -1.31445D+00 27 9.69358D-03 -5.22366D-02 -9.17980D-02 6.62206D-02 2.38417D-02 1.32140D+01 -5.25405D+00 -1.55293D+01 -4.00335D+00 2.59022D+00 28 4.15131D-02 2.92986D-01 1.42954D-01 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43 -3.02411D+00 -4.92020D-01 2.76335D+01 44 3.40728D-01 -5.43340D-01 1.01111D+01 5.84600D+00 45 4.11865D-01 2.92651D+00 1.18637D+01 3.68988D+00 1.41318D+01 46 1.48406D-01 1.22586D-01 -9.50292D-02 -5.64167D-02 7.75453D-02 4.31160D+01 47 7.05623D-02 -9.51326D-02 -1.53738D-01 -5.75173D-02 2.85403D-02 -8.53260D+01 4.90202D+02 48 2.57024D-01 -2.03396D-01 2.86535D-01 1.49419D-01 1.11229D-01 1.20350D+01 7.81965D+01 4.05280D+01 49 1.11532D-01 1.45815D-01 -2.59379D-01 2.03770D-01 -1.57219D-01 -8.91864D-01 -2.03969D-01 6.67932D-01 5.82485D+01 50 -1.01008D-01 -2.44056D-01 -4.22969D-01 -6.73478D-01 -6.91824D-01 -2.53629D-01 8.41733D-01 1.37311D-01 2.92368D+01 7.43792D+01 51 2.97097D-02 4.61157D-02 8.71641D-01 1.72288D-01 2.80589D-01 9.83627D-01 -8.70620D-01 -3.22753D-01 -3.06711D+01 -9.87862D+01 52 2.23230D-01 -2.03239D-01 4.32676D-01 1.93835D-01 1.81680D-01 7.62604D-02 -4.51506D-02 6.77690D-02 -2.42440D-01 -1.63856D-02 53 6.28112D-02 2.46908D-02 8.31080D-01 3.81487D-01 5.09695D-01 -9.94292D-02 5.91611D-02 3.97281D-01 -2.30997D-01 6.89699D-01 54 2.60609D-01 -1.85662D-01 -1.58561D-01 -8.78146D-02 -1.71230D-01 1.61961D-01 -5.01524D-02 -1.90768D-01 -1.00533D-01 -1.08379D+00 51 52 53 54 ----- ----- ----- ----- ----- 51 2.99145D+02 52 -2.82201D-01 5.54498D+01 53 -1.17814D+00 1.02007D+01 4.48888D+02 54 6.23140D-01 3.37388D+00 -1.75002D+02 7.64856D+01 center of mass -------------- x = 0.00708715 y = -0.05257129 z = -0.04401859 moments of inertia (a.u.) ------------------ 1733.921934066135 -467.800147491770 -611.365075842175 -467.800147491770 2000.072042631086 -133.500776018558 -611.365075842175 -133.500776018558 2210.500786737234 Rotational Constants -------------------- A= 0.055716 cm-1 ( 0.080161 K) B= 0.027490 cm-1 ( 0.039551 K) C= 0.022512 cm-1 ( 0.032390 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 81.900 kcal/mol ( 0.130517 au) Thermal correction to Energy = 88.925 kcal/mol ( 0.141711 au) Thermal correction to Enthalpy = 89.517 kcal/mol ( 0.142655 au) Total Entropy = 104.032 cal/mol-K - Translational = 41.045 cal/mol-K (mol. weight = 157.0375) - Rotational = 30.213 cal/mol-K (symmetry # = 1) - Vibrational = 32.774 cal/mol-K Cv (constant volume heat capacity) = 40.093 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 34.134 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00 1 0.01124 0.11406 0.00067 -0.03458 -0.00553 0.01504 2 0.12352 0.00030 0.01310 0.02948 -0.00585 -0.01374 3 -0.00683 -0.03309 0.00674 0.11099 -0.01201 -0.04915 4 0.00226 0.08925 -0.01427 -0.01752 0.00085 -0.01155 5 0.08849 -0.00118 0.00971 0.01991 0.02633 -0.01163 6 -0.01530 -0.00368 0.02306 0.08490 -0.00196 -0.01559 7 0.01387 0.09886 0.00823 -0.02693 -0.01448 -0.00954 8 0.07189 -0.01389 -0.03163 0.03575 0.05157 -0.00886 9 0.00464 0.01977 0.00019 0.08472 -0.00596 0.02572 10 0.01793 0.08148 0.01904 -0.01854 -0.02638 -0.03872 11 0.03704 -0.01475 -0.03296 0.02517 0.08307 -0.00685 12 0.01583 0.03989 -0.01148 0.07999 -0.00673 0.05794 13 0.02734 0.09505 0.03645 -0.02942 -0.03697 -0.02877 14 0.03167 -0.02606 -0.07013 0.04250 0.09722 -0.00490 15 0.03081 0.05559 -0.02899 0.08113 -0.01015 0.08647 16 -0.03809 0.04477 -0.09093 0.02142 0.05065 -0.03446 17 0.04014 -0.01017 -0.01795 0.01848 0.07651 -0.00769 18 -0.06923 0.06566 0.10720 -0.00284 0.03703 0.04502 19 -0.04873 0.02476 -0.10995 0.03636 0.06117 -0.05244 20 0.01601 -0.01097 -0.01955 0.01151 0.09849 -0.00627 21 -0.08179 0.08834 0.12789 -0.02762 0.04750 0.06762 22 -0.03350 0.07195 -0.08533 0.00454 0.05195 -0.00000 23 0.06099 -0.02247 -0.05954 0.04654 0.06834 -0.00701 24 -0.06532 0.06996 0.10266 -0.00268 0.03619 0.05274 25 -0.03085 0.03615 -0.07482 0.02378 0.03648 -0.05426 26 0.04369 0.00534 0.03321 -0.00661 0.06046 -0.01017 27 -0.05881 0.03385 0.08785 0.02635 0.02559 0.00941 28 -0.03589 0.00865 -0.08128 0.04100 0.03578 -0.08873 29 0.02259 0.01755 0.07449 -0.03459 0.06894 -0.01083 30 -0.06335 0.03013 0.09333 0.02532 0.02685 0.00211 31 -0.01696 0.06157 -0.04986 0.00469 0.02252 -0.03182 32 0.07610 0.00766 0.03950 0.00063 0.02991 -0.01226 33 -0.04253 0.00160 0.06055 0.06036 0.01142 -0.02357 34 -0.02457 0.05705 -0.06486 0.00985 0.03313 -0.03056 35 0.09580 0.01954 0.07793 -0.01271 0.00262 -0.01507 36 -0.05688 -0.02489 0.07540 0.06688 0.01226 -0.06578 37 0.01171 0.04455 0.01148 0.00440 -0.02817 -0.08557 38 0.00308 -0.00143 0.01255 -0.00912 0.10197 -0.00698 39 0.01136 0.04298 -0.00496 0.07449 -0.00407 0.05950 40 0.00270 0.02536 -0.00434 0.01830 -0.01997 -0.10401 41 0.00418 0.01328 0.06117 -0.03370 0.08875 -0.00920 42 -0.00241 0.02413 0.01039 0.07638 -0.00187 0.02753 43 0.01647 0.03441 0.02270 0.00846 -0.03890 -0.10503 44 -0.02589 -0.00570 -0.00032 -0.01188 0.13111 -0.00479 45 0.02276 0.06459 -0.01665 0.06892 -0.00461 0.09377 46 0.02532 0.11881 0.02895 -0.04210 -0.02630 0.00751 47 0.12208 0.00334 0.02322 0.02383 -0.00711 -0.01411 48 0.01465 -0.04594 -0.02430 0.13613 -0.02441 -0.05413 49 0.02212 0.12729 0.02117 -0.04578 -0.01857 0.02299 50 0.09304 -0.02501 -0.06931 0.06190 0.04214 -0.00837 51 0.01403 0.01968 -0.01246 0.09204 -0.01021 0.03072 52 -0.03919 0.03984 -0.09248 0.02458 0.05084 -0.04044 53 0.08737 0.02293 0.08950 -0.02137 0.00725 -0.01511 54 -0.07774 -0.01607 0.10492 0.04491 0.02353 -0.06570 7 8 9 10 11 12 P.Frequency 55.07 73.56 111.47 130.12 135.65 193.74 1 -0.01623 0.02202 0.01245 0.01481 -0.03833 -0.01972 2 -0.01714 -0.00010 -0.01670 -0.00741 0.10172 0.00308 3 -0.02807 -0.01079 -0.00212 -0.00190 0.12455 -0.03274 4 -0.00556 0.02530 0.01962 -0.00722 0.00200 -0.04691 5 0.01533 -0.00594 -0.00841 -0.03849 0.01471 0.03284 6 -0.02339 -0.01884 -0.00779 0.00601 0.02249 0.01452 7 -0.02393 0.03377 0.02155 0.01810 0.03530 -0.00608 8 0.03949 -0.02689 -0.00984 -0.07181 -0.04389 -0.04045 9 -0.02249 -0.03117 -0.01440 0.01116 -0.03527 0.01302 10 -0.02739 0.01830 0.00368 0.01170 0.04475 0.03640 11 0.01942 -0.02902 -0.00332 -0.04526 -0.06456 -0.11799 12 -0.00920 -0.01080 0.00211 0.00679 -0.04177 0.00335 13 -0.02609 0.02171 0.02442 0.02236 0.08072 0.08069 14 0.03383 -0.01835 -0.02820 -0.07459 -0.12115 -0.19942 15 0.01390 0.01357 0.01532 -0.01410 -0.04193 -0.01890 16 0.06399 0.01455 -0.01153 0.07230 0.04648 -0.03853 17 0.10097 0.02632 -0.05759 0.14873 -0.00871 0.06031 18 0.07479 -0.04480 -0.10851 -0.03596 0.05559 -0.05590 19 0.07112 0.03351 0.01390 0.10642 0.02626 0.04088 20 0.14113 0.02314 -0.07626 0.15785 0.01693 0.11512 21 0.10833 -0.06967 -0.15677 -0.06849 0.10595 -0.09284 22 0.09046 -0.00759 -0.09613 0.12439 0.09640 -0.18179 23 0.08992 0.04909 -0.08480 0.31230 -0.03408 -0.03559 24 0.07940 -0.04655 -0.13138 -0.00078 0.06321 -0.10020 25 0.02870 0.02204 0.05525 -0.03619 0.01553 0.03785 26 0.07142 0.00769 -0.00594 -0.05536 -0.00841 0.11712 27 0.03461 -0.01187 -0.02924 -0.04030 -0.00549 0.03146 28 0.01283 0.04747 0.12741 -0.09270 -0.01846 0.16312 29 0.08549 -0.01286 0.02269 -0.22333 0.01255 0.24309 30 0.03249 -0.01118 -0.00880 -0.07827 -0.00752 0.07712 31 0.01684 0.00982 0.02941 -0.04490 0.02061 -0.02499 32 0.02824 0.02332 0.00667 -0.03527 -0.01434 0.03499 33 0.00577 0.02647 0.01751 0.00037 -0.02399 0.02227 34 0.02643 -0.00843 0.02257 -0.06604 0.02257 0.02115 35 0.00797 0.07596 0.02065 0.01519 -0.02409 -0.07286 36 0.02939 0.10942 0.08413 0.01245 -0.03224 -0.03263 37 -0.02652 -0.02931 -0.03341 0.00991 -0.02359 0.01187 38 -0.05554 -0.02793 0.01887 0.00759 -0.00749 -0.02915 39 -0.02083 -0.01252 0.01225 0.01598 -0.03026 0.01512 40 -0.04243 -0.00284 -0.09506 -0.00528 -0.06001 0.00773 41 -0.02777 -0.12364 0.12475 0.05820 0.02691 0.00146 42 -0.02962 -0.05000 0.00403 0.03310 -0.05969 0.03799 43 0.00826 -0.08890 -0.00711 0.02499 -0.04814 -0.00393 44 -0.14800 0.06826 -0.07321 -0.00408 0.00376 0.02664 45 -0.01501 0.03339 0.02216 -0.00330 0.00452 0.00799 46 -0.03039 0.06271 -0.01884 0.09057 0.07413 0.04189 47 -0.01655 0.01286 -0.02505 0.01426 0.11815 0.03159 48 -0.04550 -0.04683 0.01746 -0.05382 0.13448 -0.13913 49 -0.03540 0.04550 0.04103 0.04591 0.04597 0.03121 50 0.07027 -0.02767 -0.03135 -0.11353 -0.09308 -0.07205 51 -0.01195 -0.02990 -0.01970 -0.00162 -0.05348 0.00526 52 0.03967 -0.02956 0.03333 -0.09865 0.02866 0.07928 53 0.03003 0.09064 0.01404 -0.00046 -0.02338 -0.05012 54 0.08449 0.14662 0.06718 -0.02701 -0.03108 0.02431 13 14 15 16 17 18 P.Frequency 243.26 255.06 295.65 350.05 372.04 408.55 1 0.02832 0.01765 0.08333 -0.02962 0.06416 0.03974 2 -0.00308 -0.06987 0.08474 -0.07705 0.03825 -0.00208 3 -0.03911 0.03854 0.00324 0.08766 -0.00299 -0.00873 4 -0.00109 0.01215 0.01765 0.05829 0.02073 -0.01061 5 0.01079 0.02274 -0.06781 -0.04974 0.03023 0.00975 6 0.02065 0.09240 -0.00247 -0.01503 0.03987 0.05105 7 0.00794 0.00339 0.03255 0.03166 0.01357 -0.01781 8 0.00890 0.03023 -0.06579 -0.02389 -0.01813 -0.00781 9 0.01217 0.03677 0.00709 -0.03588 -0.03756 0.02182 10 0.04488 0.04895 -0.04167 -0.01899 -0.04906 -0.01461 11 -0.03020 0.04485 0.10275 0.01028 0.00079 -0.00933 12 -0.01339 -0.01868 0.00641 0.00344 -0.00601 -0.00002 13 0.05084 0.04421 -0.08897 -0.02332 -0.01692 -0.00040 14 -0.04467 0.03784 0.17526 0.03742 -0.03023 -0.04045 15 -0.02017 -0.04034 0.00555 0.03704 0.03237 -0.00869 16 -0.01071 -0.04501 -0.03246 -0.00931 -0.03183 0.02779 17 0.03283 0.03327 0.02810 0.02566 0.01092 -0.00950 18 -0.00580 -0.03801 -0.01792 -0.02231 -0.01744 0.00550 19 -0.00590 -0.01731 0.07532 0.10923 -0.08655 0.07322 20 0.00902 -0.02681 0.14309 0.13656 -0.15479 0.06537 21 -0.03725 -0.13462 -0.02658 -0.04580 -0.12590 0.02859 22 -0.01530 -0.09566 -0.17186 -0.15863 0.00622 -0.02637 23 0.08577 0.14607 -0.08717 -0.07382 0.22006 -0.10193 24 0.00093 -0.03286 -0.06400 -0.06941 0.02050 -0.01863 25 -0.01625 -0.02629 -0.00090 0.02087 -0.01664 0.03618 26 -0.00356 -0.02345 0.03745 0.02329 -0.03221 0.00926 27 0.01655 0.05284 0.03072 0.03838 0.04871 0.01243 28 -0.02518 -0.01295 0.10870 0.13537 -0.09498 0.09164 29 -0.04106 -0.11556 0.17775 0.16168 -0.21919 0.09563 30 0.00841 0.03989 0.07554 0.08302 0.00103 0.03679 31 -0.00972 -0.00879 -0.04353 0.02378 0.03064 0.00359 32 0.00641 0.01720 -0.05295 -0.01793 0.05246 -0.01201 33 0.01443 0.08217 -0.00432 0.00191 0.07400 0.01270 34 0.00041 0.00436 -0.04003 -0.01701 0.06540 -0.02800 35 -0.01119 -0.01635 -0.07158 0.09787 -0.01730 0.05782 36 -0.00543 -0.05427 0.01612 -0.10313 -0.02721 0.02534 37 0.01960 0.02020 -0.00986 -0.02278 -0.07066 -0.02198 38 -0.00512 0.01657 0.03363 -0.00436 -0.01241 -0.00644 39 -0.01135 -0.03611 -0.00836 0.00700 -0.01212 -0.01162 40 -0.00768 -0.02231 0.00581 0.00223 -0.01568 -0.00915 41 0.00597 -0.00079 -0.02279 -0.00906 -0.02294 -0.01366 42 -0.04034 -0.12156 -0.03506 0.04514 0.07707 0.00222 43 -0.00833 -0.00724 0.00939 -0.00606 -0.02332 -0.01014 44 0.00699 -0.02201 -0.02580 -0.00349 -0.00507 -0.00120 45 0.02538 0.04070 -0.00596 -0.02445 -0.11033 -0.03933 46 -0.63702 0.15673 0.09437 -0.07809 0.00976 -0.02140 47 -0.22190 -0.00366 0.05879 -0.09440 0.01936 -0.01647 48 0.60079 -0.21577 0.16529 0.14075 0.05547 0.01663 49 -0.02619 -0.04357 0.02929 0.03578 0.03589 -0.02197 50 0.01214 -0.00225 -0.11060 -0.01438 -0.08721 -0.05447 51 0.01127 0.01682 -0.01045 -0.03118 -0.05994 0.00482 52 0.00547 -0.00679 -0.02405 -0.16870 0.07912 0.03853 53 -0.00708 -0.02202 -0.04499 0.16104 0.01193 -0.27311 54 0.00671 -0.06908 0.08223 0.05686 0.04278 -0.80454 19 20 21 22 23 24 P.Frequency 440.25 487.75 563.83 628.22 662.61 693.46 1 0.07693 0.03492 0.04136 -0.01518 -0.02288 0.07961 2 0.02468 0.02377 -0.07051 -0.01292 0.01720 -0.02659 3 -0.03499 0.02713 0.05102 0.01255 -0.03667 0.03883 4 -0.02752 0.06583 0.04166 0.00025 -0.03635 -0.01278 5 0.01932 -0.07017 0.06022 -0.02275 0.05003 0.00066 6 0.09074 -0.07152 0.06904 -0.02474 0.04787 0.07099 7 -0.06970 -0.04623 0.07229 -0.00062 -0.01610 -0.07665 8 0.03252 0.10754 0.05648 -0.07174 0.00607 -0.06279 9 0.07135 0.01554 0.00135 0.13177 0.01446 -0.01732 10 -0.00029 0.03304 0.05790 -0.02605 -0.00504 -0.06703 11 -0.04176 -0.06789 0.02221 -0.02337 0.00581 -0.02253 12 0.00496 -0.00089 0.01263 0.11692 0.00259 -0.06398 13 -0.01178 -0.03392 0.11162 -0.06774 0.10979 -0.15870 14 -0.04043 0.05426 -0.01994 0.00241 -0.19706 0.07347 15 -0.02006 0.03429 0.08266 0.06219 -0.04502 -0.12768 16 0.07208 -0.04659 -0.02626 -0.02467 -0.02708 -0.04042 17 -0.04293 0.03670 0.01873 0.00900 0.02041 0.02313 18 0.00344 -0.00495 0.00291 -0.00200 0.01156 -0.00346 19 0.11114 0.04441 -0.03635 -0.12653 0.22012 -0.15390 20 0.06212 0.06642 0.13976 -0.11230 0.21035 -0.06163 21 0.06995 -0.08367 0.13887 -0.01055 -0.08443 0.03639 22 0.05857 -0.15700 0.02732 0.04918 -0.27172 0.05696 23 -0.16207 0.08561 -0.12743 0.07386 0.00739 0.04610 24 -0.01774 -0.02205 -0.00428 0.02365 -0.04447 0.02374 25 0.05542 -0.03798 -0.06242 0.00055 -0.05094 -0.01938 26 -0.03320 -0.02115 0.03018 0.06119 -0.09426 0.07307 27 -0.01829 0.05175 -0.09745 -0.01895 0.05004 -0.04891 28 0.16181 -0.04342 -0.05309 -0.10216 -0.03909 -0.12843 29 0.06455 0.01477 0.13056 -0.01827 0.10695 0.03284 30 0.02163 0.05444 -0.07685 -0.05406 0.08289 -0.07772 31 -0.01822 0.02169 -0.02902 0.02751 0.07276 0.03488 32 -0.02878 -0.05146 -0.00389 -0.00063 -0.07521 -0.02927 33 0.02536 -0.02758 -0.06908 -0.04485 -0.10139 -0.06939 34 -0.04238 0.01202 -0.02669 0.04797 0.06548 0.05485 35 0.03012 -0.01535 -0.05065 0.03293 0.03291 0.03401 36 -0.04354 0.02961 0.04101 0.00226 0.02525 0.00752 37 -0.01034 0.01476 -0.03771 0.00150 -0.02085 0.03000 38 -0.02301 -0.06421 -0.01031 0.00653 0.05128 -0.01936 39 -0.02379 -0.01552 -0.00368 0.00734 0.00695 -0.02258 40 -0.02454 -0.02503 -0.01939 -0.05360 0.00954 0.03701 41 0.01047 0.03041 -0.01298 -0.01317 -0.01872 0.02790 42 -0.01067 0.00731 0.02901 -0.07908 -0.00548 0.01724 43 -0.01135 -0.01556 -0.01134 0.04668 0.00987 -0.02810 44 0.01339 0.03172 0.00328 0.02753 -0.01433 -0.00981 45 -0.05067 -0.02620 -0.06599 -0.07554 0.00039 0.06338 46 0.03424 0.15963 -0.06269 -0.00487 -0.04245 0.03779 47 0.01673 0.03778 -0.06979 -0.01531 0.02174 -0.03232 48 -0.03063 0.05574 -0.05991 0.03505 -0.08035 0.01920 49 -0.14591 -0.17653 0.06678 0.07118 0.07273 -0.20403 50 0.07928 0.36042 0.01576 -0.03190 -0.14700 -0.02222 51 0.07912 0.09438 -0.01470 0.15851 -0.03258 -0.02216 52 -0.18347 0.02278 0.08068 0.02371 0.00334 0.01767 53 0.18023 -0.05565 -0.03877 0.04024 0.05229 0.03887 54 0.33404 -0.06987 0.07146 0.01908 0.07004 0.01948 25 26 27 28 29 30 P.Frequency 736.01 759.77 822.87 845.44 952.42 981.40 1 -0.02459 0.03799 -0.03686 -0.01486 0.02402 0.00415 2 0.00730 -0.00763 0.00985 0.00390 -0.01387 -0.00355 3 -0.01930 0.02737 -0.02010 -0.00560 0.03108 0.00458 4 -0.01087 0.03637 -0.00526 0.00332 0.02736 -0.00049 5 0.03825 -0.04150 -0.02954 -0.04562 0.05897 -0.00012 6 0.01480 -0.05601 -0.01846 -0.03484 -0.03062 -0.00335 7 0.03873 -0.06887 0.01269 -0.01736 0.01921 -0.00156 8 -0.07593 0.02473 -0.04450 0.00726 -0.00424 -0.00475 9 -0.01248 -0.00155 0.10474 0.08797 0.00857 0.00119 10 -0.02457 -0.05203 0.12134 -0.00001 -0.08256 -0.00045 11 0.01179 -0.05289 -0.01729 0.12065 -0.05432 0.00520 12 0.01955 0.01208 -0.04386 -0.00394 0.09599 -0.00216 13 -0.22862 0.05316 -0.07286 0.27906 -0.10261 0.01197 14 0.36142 -0.27714 0.29410 -0.36394 -0.05870 -0.01638 15 0.08354 -0.08936 -0.01974 -0.09916 0.05501 -0.01060 16 -0.00109 -0.00966 -0.00816 -0.00689 0.03245 -0.06929 17 0.00837 0.01438 0.00270 0.00515 -0.02033 -0.11464 18 0.00311 -0.00584 -0.00439 -0.00506 0.02014 -0.02840 19 0.14779 0.02925 -0.02100 -0.02840 0.13455 0.26871 20 0.27630 0.24515 0.04117 0.03664 -0.07022 0.38221 21 0.10662 0.18781 0.04880 0.05225 -0.14805 0.09098 22 -0.07031 0.03963 0.03449 0.02886 -0.11464 0.35451 23 -0.15985 -0.19813 -0.02335 -0.04215 0.07953 0.58820 24 -0.03458 -0.02270 0.00244 -0.00287 -0.00301 0.16202 25 -0.06120 -0.06350 -0.01282 -0.01113 0.00799 0.01663 26 -0.08255 -0.03868 -0.00241 0.00211 -0.02218 0.01903 27 -0.03572 -0.07494 -0.01780 -0.01816 0.01893 0.00575 28 0.06845 0.06597 0.00614 0.00257 -0.02957 0.08494 29 0.10025 0.06860 0.01396 0.00084 0.05391 0.14852 30 0.02264 -0.02944 -0.01148 -0.01550 0.02463 0.04037 31 -0.00280 -0.01763 -0.00380 -0.00078 -0.01004 -0.00762 32 0.05400 0.06967 0.00510 0.00571 0.04593 0.00548 33 0.04739 0.08671 0.01696 0.02079 -0.03272 -0.00713 34 0.05576 0.04766 0.03516 0.02440 -0.04873 -0.00408 35 0.00621 -0.00059 0.01499 0.00978 -0.02114 0.00068 36 -0.00276 -0.00744 -0.00249 -0.00224 0.00339 -0.00012 37 0.05032 -0.02210 -0.06049 0.03853 0.00190 -0.00123 38 -0.10129 0.08974 0.08478 -0.10496 0.01799 -0.00131 39 -0.00808 0.01519 -0.05248 -0.06037 -0.08416 0.00357 40 -0.02186 0.01280 0.05677 0.02634 0.09659 -0.00152 41 0.03451 -0.02252 -0.00311 0.03920 0.04689 0.00019 42 -0.00792 -0.02698 0.04628 0.02794 -0.02617 -0.00069 43 -0.00246 0.02949 -0.07076 -0.07283 -0.07430 0.00330 44 0.03272 -0.01662 -0.05939 0.00430 -0.03496 0.00148 45 0.00049 0.01631 -0.01460 -0.00278 0.00759 0.00055 46 -0.05693 0.06688 0.01345 0.04413 -0.08085 -0.00097 47 0.00854 -0.01465 0.01474 0.00373 -0.01570 -0.00410 48 -0.05125 0.09048 0.00232 0.05494 -0.06416 0.00271 49 -0.04093 0.00124 -0.12537 0.10986 0.16406 -0.01192 50 0.08886 -0.02837 0.09280 -0.23117 0.09354 0.00875 51 0.04093 -0.01192 0.13666 0.01416 0.07180 0.00405 52 0.10855 0.10796 0.01631 0.00615 0.10741 0.02799 53 -0.00106 -0.00150 0.00939 0.01304 -0.01140 -0.00073 54 -0.02415 -0.01212 -0.01674 0.00343 0.02501 -0.00159 31 32 33 34 35 36 P.Frequency 993.83 1008.26 1026.82 1127.67 1202.06 1236.81 1 0.00867 0.00414 -0.03878 -0.03340 -0.08430 0.00121 2 -0.00354 -0.00489 0.02148 0.00771 0.01481 -0.02603 3 0.00731 0.00587 -0.03933 -0.03944 -0.06475 -0.00867 4 -0.00687 0.00401 0.00862 0.00125 0.18743 -0.05564 5 -0.01669 -0.00649 -0.01700 -0.05975 0.00068 -0.02917 6 -0.01206 -0.00716 0.06002 0.06659 0.08818 0.02574 7 -0.05116 -0.01682 0.03845 0.01970 -0.00429 -0.00473 8 0.10137 0.00659 0.03861 0.03183 -0.00422 0.00942 9 0.03102 0.01338 -0.05348 -0.04350 0.02935 -0.03398 10 0.01807 0.01010 -0.03209 0.00075 -0.03838 0.02141 11 -0.05868 0.00244 -0.03197 -0.01025 -0.01741 0.00219 12 -0.01603 -0.01879 0.07624 0.03956 -0.01874 0.03416 13 -0.23588 -0.02126 -0.00724 0.04884 -0.11684 0.12602 14 0.37131 0.04757 -0.01602 -0.00637 -0.03664 0.01853 15 0.05441 -0.02678 0.17042 0.17410 -0.23141 0.32385 16 -0.00722 0.02827 -0.05337 0.02505 0.00349 0.01479 17 -0.00697 0.03554 0.04513 -0.03330 -0.00229 -0.00595 18 -0.00229 0.01665 -0.05064 0.05441 -0.00579 -0.00602 19 0.04012 -0.22026 -0.32572 0.18504 0.00200 0.02251 20 0.06945 -0.39450 0.04057 -0.09157 0.00995 -0.01497 21 0.02184 -0.13985 0.26344 -0.20554 0.00613 -0.02115 22 -0.01200 0.11912 0.31199 -0.24586 0.01152 0.04093 23 -0.01959 0.24462 -0.07348 0.17696 -0.01362 -0.04970 24 -0.00477 0.06493 0.02078 0.02039 -0.00495 -0.00579 25 0.00431 -0.04416 -0.00681 -0.01441 0.00383 0.00630 26 0.01122 -0.07905 -0.00457 0.04651 0.00847 -0.00584 27 -0.00031 -0.02397 0.01508 -0.10027 0.00369 0.03935 28 -0.04476 0.33837 0.23992 -0.29280 -0.04536 0.11036 29 -0.07390 0.60616 -0.01883 0.23982 -0.00414 -0.13796 30 -0.02491 0.16731 0.06090 -0.12308 -0.00604 0.04417 31 0.01249 -0.01118 0.02742 -0.02824 0.01300 -0.10706 32 0.00407 0.01614 -0.08840 -0.03269 0.01347 0.01302 33 -0.00073 -0.01142 0.02747 0.07208 -0.01722 -0.06212 34 -0.00365 -0.00064 0.02308 0.04669 -0.04929 0.02624 35 -0.00004 0.00317 0.00275 0.00628 -0.00433 0.04386 36 -0.00054 0.00123 0.00339 -0.00207 -0.00280 -0.00922 37 0.00813 0.00208 -0.00215 -0.00386 0.00995 -0.00489 38 -0.01855 -0.00341 0.00655 0.00171 0.00241 -0.00036 39 0.00467 0.01070 -0.03391 -0.00897 0.00637 0.00273 40 0.00704 -0.01199 0.04578 0.01843 -0.00998 0.01901 41 0.00854 -0.00547 0.02489 0.01029 -0.00506 0.01076 42 -0.00512 0.00398 -0.02140 -0.01062 0.00477 -0.01329 43 -0.00815 0.00795 -0.02568 -0.00655 0.00049 -0.00610 44 0.00053 0.00385 -0.01176 -0.00296 -0.00002 -0.00183 45 -0.00141 -0.00033 0.00091 -0.00093 0.00264 -0.00480 46 0.02777 0.01645 0.03426 0.14550 0.13251 0.29350 47 -0.00544 -0.00392 0.02347 0.00871 0.02341 -0.02355 48 0.03874 0.01115 0.02158 0.13589 0.12816 0.27316 49 0.41148 0.02946 0.12004 -0.01779 -0.10461 -0.18180 50 -0.58799 -0.10532 0.06471 0.00483 -0.09111 -0.07967 51 -0.16458 -0.02398 -0.02632 -0.05592 -0.01244 -0.09574 52 -0.00017 0.07257 -0.20149 -0.21764 0.28772 0.50337 53 0.00806 0.00124 -0.01166 -0.00816 0.00814 0.06181 54 0.01519 0.00063 -0.03332 -0.03733 0.04034 0.04874 37 38 39 40 41 42 P.Frequency 1271.93 1281.96 1324.88 1336.80 1352.35 1426.87 1 0.00232 -0.00098 -0.00299 0.00694 0.00522 0.01058 2 -0.03592 -0.01746 0.00251 0.02262 0.02339 0.00108 3 -0.01868 -0.00451 -0.00308 0.00621 0.00171 0.00753 4 -0.09516 -0.01743 0.00155 -0.02540 -0.03439 -0.05609 5 0.02035 0.01382 -0.00134 -0.07489 -0.06402 -0.01693 6 0.00260 0.02058 0.00009 0.03210 0.02568 -0.01879 7 0.01505 0.03306 0.00674 0.02153 -0.00437 0.05018 8 -0.00812 0.02000 -0.00167 0.01689 0.00541 0.03980 9 -0.00108 0.00093 0.00641 -0.00580 -0.01075 -0.04403 10 0.00509 -0.01784 -0.00525 -0.01123 0.00334 0.04631 11 0.00571 -0.00299 -0.00087 -0.00008 0.00118 0.00302 12 -0.01230 -0.02284 -0.01515 -0.04077 0.00456 0.12969 13 -0.01585 -0.16792 0.00607 -0.01532 0.02941 -0.20053 14 -0.00062 -0.02659 -0.01187 -0.02902 0.00303 -0.01228 15 -0.08261 -0.44118 -0.00412 -0.10395 0.07631 -0.54405 16 -0.00969 0.00563 -0.04385 0.01286 -0.01681 -0.00139 17 0.01020 -0.00864 0.00551 -0.00005 0.00394 0.00069 18 -0.01085 0.01702 0.08667 -0.02629 0.02359 -0.00096 19 -0.03568 0.03928 -0.03230 -0.00955 -0.07107 -0.02539 20 0.04313 -0.03336 0.00015 -0.00721 0.00977 0.00712 21 0.05147 -0.04687 0.04349 -0.00349 0.07612 0.03329 22 0.00215 -0.02784 -0.35089 0.08889 -0.16647 -0.02648 23 -0.01104 0.01792 0.21171 -0.05221 0.11081 0.02205 24 -0.00999 0.01208 0.05582 -0.01759 0.01261 -0.00324 25 -0.00248 0.00038 0.01651 -0.00137 0.01727 0.00505 26 -0.01297 0.00880 0.01041 0.00458 0.00824 -0.00178 27 -0.00935 0.00215 -0.08654 0.01646 -0.04684 -0.00527 28 -0.12694 0.16668 0.55511 -0.22545 0.04191 -0.02818 29 0.10937 -0.12669 -0.33177 0.13206 -0.02363 0.02508 30 -0.01908 0.01532 -0.03859 -0.00387 -0.04761 -0.00941 31 0.14366 -0.11947 0.03600 -0.01459 0.05220 0.01149 32 0.03542 -0.02614 0.00182 -0.02686 -0.04898 -0.01919 33 0.01780 -0.02195 -0.00433 0.02199 0.04327 0.01682 34 -0.07110 0.06213 -0.01223 0.00137 -0.04210 -0.00458 35 -0.01649 0.01701 -0.00292 0.02544 0.02602 0.00942 36 -0.00590 0.00509 -0.00031 -0.01304 -0.02007 -0.00552 37 0.00769 0.01623 0.00533 0.01717 -0.01139 0.04984 38 0.00116 0.00800 -0.00724 -0.00805 0.00875 0.01937 39 0.02495 -0.02140 0.08059 0.13962 -0.10710 -0.01286 40 0.00437 -0.03048 0.03172 0.04512 -0.03944 -0.02273 41 0.00163 -0.01641 0.01735 0.02362 -0.02081 -0.01172 42 -0.00494 0.02486 -0.03038 -0.04708 0.03803 0.01780 43 -0.01580 0.00465 -0.03619 -0.06190 0.05007 -0.03288 44 -0.00550 0.00078 -0.01196 -0.02082 0.01685 -0.01199 45 -0.01215 0.00647 -0.02946 -0.05126 0.04096 -0.02000 46 0.42712 0.16065 -0.00745 -0.22699 -0.18866 -0.03189 47 -0.03311 -0.01738 0.00230 0.01940 0.01948 0.00100 48 0.41929 0.15711 -0.00787 -0.22614 -0.18117 -0.04034 49 0.17490 0.47554 -0.07220 0.19351 0.22595 -0.35700 50 0.17155 0.26477 -0.01046 0.15798 0.11455 -0.18381 51 0.08801 0.16547 -0.00799 0.07835 0.06606 -0.18827 52 0.06790 -0.05525 0.00072 0.30754 0.49854 0.10294 53 -0.00462 0.00765 -0.00350 0.04120 0.04514 0.01471 54 0.02456 -0.02209 -0.00412 0.03338 0.05317 0.01149 43 44 45 46 47 48 P.Frequency 1472.59 1539.31 1644.84 1679.97 1696.10 3120.00 1 0.00132 -0.00021 -0.00319 0.00042 0.00324 0.00052 2 -0.00717 -0.00039 0.00244 -0.00261 -0.01206 -0.00064 3 0.00285 -0.00050 -0.00091 0.00110 0.00425 0.00055 4 0.01346 -0.02999 -0.05174 -0.00151 0.00135 -0.00078 5 0.02067 -0.02552 -0.08207 -0.00006 0.13169 0.00042 6 -0.00947 0.00198 0.02801 -0.00381 -0.08963 -0.00076 7 -0.00742 0.06918 0.14621 0.01948 0.06758 0.00793 8 -0.00440 0.03099 0.06909 0.00896 0.01830 0.02661 9 0.00197 0.03004 0.07115 0.01115 0.05593 -0.07489 10 -0.00003 -0.01291 -0.10365 -0.01435 -0.05990 0.00301 11 0.00143 -0.00593 -0.04483 -0.00537 -0.02055 0.00160 12 -0.00457 -0.00719 -0.07857 -0.01041 -0.05907 0.00036 13 0.00386 -0.10183 -0.02792 -0.00574 -0.02117 -0.00171 14 0.00557 -0.03226 -0.06213 -0.00796 -0.01532 -0.00308 15 0.00776 -0.24338 0.13185 0.01112 0.08010 0.00173 16 0.02473 0.00294 0.01706 -0.14291 0.00362 -0.00633 17 -0.00532 -0.00123 -0.00767 0.07520 -0.00318 0.00292 18 -0.03429 -0.00338 -0.00991 0.06569 -0.00166 0.00434 19 -0.36801 -0.00325 -0.01082 0.03815 -0.00637 0.04428 20 0.09188 -0.00906 0.01313 0.04158 -0.02614 -0.03949 21 0.51660 -0.00188 0.05312 -0.21814 -0.00587 0.03930 22 -0.41950 0.00011 -0.02776 0.16615 0.00837 0.01859 23 0.28555 -0.00734 0.02232 -0.15243 0.01751 0.01299 24 -0.08374 -0.00524 -0.02027 0.12378 -0.00294 -0.08699 25 0.09594 -0.00330 -0.01315 0.16641 -0.01075 0.00125 26 -0.05948 -0.00069 -0.00346 -0.08923 0.02155 -0.00015 27 0.01329 0.00253 0.01482 -0.04245 -0.01390 -0.00259 28 -0.23578 -0.00113 0.02992 -0.14240 -0.04384 -0.00556 29 0.13678 -0.00233 -0.01679 0.09137 0.04353 -0.00418 30 -0.02905 0.00488 0.01971 -0.10011 -0.01672 0.02641 31 -0.05870 0.00296 0.01227 -0.03323 -0.02193 0.00085 32 0.01429 0.01211 0.07234 0.01318 -0.15421 0.00053 33 -0.01381 -0.00559 -0.04007 -0.00461 0.09146 -0.00052 34 0.01263 0.00263 0.00517 0.00011 0.00162 -0.00019 35 0.00041 0.00285 -0.00602 0.00208 0.01974 -0.00065 36 0.00207 -0.00144 0.00374 -0.00142 -0.00880 0.00020 37 -0.00471 -0.17972 0.05901 0.00362 0.01085 -0.00150 38 -0.00303 -0.08374 0.03387 0.00261 0.00402 -0.00054 39 0.00920 0.00101 -0.02767 -0.00261 0.01141 0.00043 40 0.00471 0.06930 -0.03202 -0.00237 -0.00163 0.00030 41 0.00230 0.03762 -0.01895 -0.00125 -0.00088 0.00010 42 -0.00399 -0.03760 0.01839 0.00110 -0.00216 0.00000 43 -0.00043 0.07665 -0.00558 0.00075 -0.00155 0.00080 44 -0.00010 0.03108 -0.00410 -0.00008 -0.00151 0.00031 45 -0.00158 0.04109 0.00621 0.00126 0.00041 0.00047 46 0.03449 0.00309 -0.02285 0.00873 0.07759 0.00183 47 -0.00605 -0.00162 0.00631 -0.00246 -0.00963 0.00632 48 0.03308 0.00742 -0.04466 0.00437 0.07750 0.00040 49 0.00343 -0.11348 -0.17724 -0.02833 -0.14522 -0.12930 50 -0.00780 -0.03456 -0.04993 -0.01232 -0.09752 -0.33813 51 0.00094 -0.02472 -0.00774 -0.00229 -0.01316 0.87754 52 -0.05172 0.01505 -0.10135 0.00307 0.19163 -0.00068 53 -0.00052 0.00533 -0.00134 0.00382 0.02394 0.00661 54 -0.00494 0.00518 -0.00970 -0.00009 0.02329 -0.00209 49 50 51 52 53 54 P.Frequency 3137.21 3155.94 3221.61 3240.04 3810.18 3811.21 1 0.00001 0.00020 0.00006 -0.00000 -0.00946 0.00490 2 0.00024 -0.00057 -0.00003 -0.00008 0.05175 -0.02810 3 0.00030 0.00019 0.00007 0.00001 0.00792 -0.00458 4 0.00011 -0.00044 -0.00014 -0.00093 0.00057 0.00041 5 0.00049 0.00129 0.00009 -0.00004 0.00117 0.00009 6 -0.00003 -0.00149 -0.00014 -0.00083 0.00011 -0.00023 7 0.00086 0.00208 -0.00024 -0.00282 -0.00004 -0.00086 8 0.00240 0.00291 -0.00039 -0.00080 -0.00035 -0.00037 9 -0.00675 -0.00513 0.00060 -0.00280 -0.00017 0.00015 10 0.00063 -0.00963 0.00397 0.06652 -0.00006 0.00003 11 0.00034 -0.00593 0.00257 0.04303 -0.00003 -0.00034 12 -0.00021 0.00276 -0.00138 -0.02307 0.00015 0.00060 13 -0.00528 0.10043 -0.04476 -0.75051 0.00429 0.00865 14 -0.00384 0.06553 -0.02907 -0.49018 0.00311 0.00524 15 0.00213 -0.04004 0.01754 0.29336 -0.00152 -0.00300 16 0.03160 0.04384 0.02334 0.00430 0.00015 -0.00038 17 -0.01471 -0.02353 -0.03826 -0.00073 -0.00015 0.00011 18 -0.02095 -0.01839 0.08262 -0.00725 0.00010 0.00032 19 -0.20591 -0.37457 -0.42133 -0.02408 0.00052 0.00189 20 0.18337 0.33281 0.37177 0.02278 -0.00074 -0.00347 21 -0.18073 -0.32427 -0.35286 -0.02034 0.00033 0.00136 22 -0.08339 -0.11178 0.14581 -0.02269 0.00062 0.00165 23 -0.05714 -0.07447 0.08547 -0.01450 0.00073 0.00133 24 0.39226 0.52090 -0.64046 0.10612 -0.00222 -0.00364 25 -0.02003 0.00647 -0.00106 0.00148 0.00006 -0.00014 26 -0.00741 0.00785 -0.00111 0.00078 0.00017 0.00054 27 0.06718 -0.03939 0.00617 -0.00580 -0.00026 0.00019 28 0.15784 -0.10420 0.01327 -0.01527 -0.00074 0.00169 29 0.12657 -0.08073 0.00906 -0.01130 0.00030 0.00243 30 -0.76920 0.50151 -0.06086 0.07719 0.00231 -0.00778 31 -0.00098 0.00022 -0.00032 0.00011 0.00032 -0.00036 32 -0.00006 0.00029 0.00018 0.00012 -0.00095 -0.00222 33 0.00013 -0.00019 -0.00015 -0.00015 0.00078 0.00094 34 0.00012 -0.00009 0.00004 -0.00026 -0.00087 -0.00058 35 0.00001 -0.00054 0.00004 -0.00079 -0.02677 -0.04896 36 -0.00007 0.00025 -0.00000 0.00037 0.01057 0.01943 37 -0.00037 0.00011 -0.00005 0.00130 -0.00012 -0.00044 38 -0.00024 0.00014 -0.00012 0.00041 -0.00010 -0.00017 39 0.00027 -0.00007 0.00013 0.00114 -0.00004 -0.00018 40 0.00012 -0.00008 -0.00000 -0.00062 -0.00010 0.00000 41 0.00050 -0.00031 0.00001 -0.00065 -0.00004 0.00001 42 -0.00011 0.00006 0.00001 0.00029 0.00009 0.00002 43 0.00016 -0.00007 -0.00001 -0.00055 0.00025 0.00035 44 0.00013 -0.00002 -0.00001 -0.00034 0.00011 0.00017 45 0.00008 -0.00004 0.00000 -0.00043 0.00013 0.00025 46 0.00026 0.00002 -0.00037 -0.00041 0.14160 -0.07705 47 -0.00375 0.00404 0.00042 0.00085 -0.82618 0.44901 48 -0.00130 0.00117 -0.00032 -0.00080 -0.13514 0.07447 49 -0.01186 -0.01272 0.00199 0.00191 -0.00037 0.00085 50 -0.03042 -0.02910 0.00400 -0.00032 -0.00083 0.00498 51 0.07888 0.07297 -0.01103 0.00299 0.00156 -0.00880 52 0.00176 -0.00473 0.00061 -0.00182 0.00550 0.00973 53 0.00014 0.00663 -0.00040 0.01200 0.42916 0.78941 54 0.00242 -0.00239 0.00054 -0.00323 -0.17026 -0.31333 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || 0.138 0.170 -0.172 2 -0.000 || 0.149 0.043 -0.002 3 -0.000 || 0.089 -0.072 0.007 4 0.000 || -0.213 -0.043 0.017 5 0.000 || 0.274 0.095 -0.041 6 0.000 || 0.044 -0.026 -0.040 7 55.074 || -0.111 0.306 0.108 8 73.555 || 0.004 -0.002 -0.046 9 111.471 || 0.307 0.015 -0.011 10 130.115 || 0.024 -0.206 -0.156 11 135.653 || 0.498 0.061 0.002 12 193.736 || 0.104 -0.065 -0.223 13 243.258 || -0.718 -0.597 1.175 14 255.057 || -0.054 0.009 0.383 15 295.648 || 0.283 0.311 0.577 16 350.054 || -0.265 0.122 0.380 17 372.038 || -0.070 -0.163 0.243 18 408.551 || 0.005 0.439 1.133 19 440.246 || -0.596 -0.264 0.681 20 487.745 || 0.014 -0.127 -0.012 21 563.829 || 0.386 0.708 -0.295 22 628.222 || -0.461 -0.394 0.299 23 662.615 || -0.044 -0.145 0.042 24 693.455 || -0.727 -0.278 -0.403 25 736.007 || -0.072 0.332 -0.065 26 759.770 || -0.324 -0.168 -0.106 27 822.873 || -0.319 0.169 -0.150 28 845.439 || 0.551 -0.588 -0.164 29 952.421 || -0.230 0.347 -0.739 30 981.400 || 0.470 1.042 0.267 31 993.832 || 0.690 0.649 0.356 32 1008.256 || 0.529 0.399 0.181 33 1026.815 || -0.232 -0.731 0.216 34 1127.673 || -0.285 -0.777 0.444 35 1202.058 || 2.270 -0.368 1.071 36 1236.810 || 0.549 -0.377 0.450 37 1271.932 || 2.381 1.283 0.761 38 1281.961 || -0.545 -0.629 -0.017 39 1324.882 || 0.953 0.780 1.009 40 1336.801 || 1.687 1.202 1.565 41 1352.349 || 0.565 0.098 -1.365 42 1426.875 || 0.282 0.330 -0.743 43 1472.595 || -1.072 -0.306 0.463 44 1539.307 || -1.477 -0.343 -0.012 45 1644.841 || -1.961 -2.185 -0.479 46 1679.972 || -0.088 -0.228 -0.049 47 1696.097 || -0.840 -0.770 -0.053 48 3120.001 || 0.521 0.433 -0.008 49 3137.206 || 0.319 -0.179 0.155 50 3155.944 || -0.664 -0.350 0.199 51 3221.613 || 0.079 -0.259 0.325 52 3240.040 || -1.059 -0.440 -0.282 53 3810.183 || 0.969 -0.242 0.066 54 3811.213 || 1.072 2.190 -0.650 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.003369 0.078 3.285 0.630 2 -0.000 || 0.001047 0.024 1.021 0.196 3 -0.000 || 0.000572 0.013 0.558 0.107 4 0.000 || 0.002051 0.047 2.000 0.383 5 0.000 || 0.003711 0.086 3.618 0.694 6 0.000 || 0.000184 0.004 0.180 0.034 7 55.074 || 0.005088 0.117 4.960 0.951 8 73.555 || 0.000093 0.002 0.091 0.017 9 111.471 || 0.004091 0.094 3.988 0.764 10 130.115 || 0.002914 0.067 2.841 0.545 11 135.653 || 0.010913 0.252 10.638 2.039 12 193.736 || 0.002817 0.065 2.747 0.527 13 243.258 || 0.097643 2.253 95.187 18.248 14 255.057 || 0.006495 0.150 6.332 1.214 15 295.648 || 0.022119 0.510 21.562 4.134 16 350.054 || 0.009964 0.230 9.713 1.862 17 372.038 || 0.003927 0.091 3.828 0.734 18 408.551 || 0.063968 1.476 62.360 11.955 19 440.246 || 0.038522 0.889 37.553 7.199 20 487.745 || 0.000715 0.016 0.697 0.134 21 563.829 || 0.031975 0.738 31.171 5.976 22 628.222 || 0.019839 0.458 19.340 3.708 23 662.615 || 0.001067 0.025 1.040 0.199 24 693.455 || 0.033279 0.768 32.442 6.219 25 736.007 || 0.005194 0.120 5.063 0.971 26 759.770 || 0.006262 0.144 6.105 1.170 27 822.873 || 0.006640 0.153 6.473 1.241 28 845.439 || 0.029282 0.676 28.546 5.472 29 952.421 || 0.031202 0.720 30.418 5.831 30 981.400 || 0.059708 1.378 58.206 11.159 31 993.832 || 0.044367 1.024 43.251 8.292 32 1008.256 || 0.020457 0.472 19.943 3.823 33 1026.815 || 0.027547 0.636 26.854 5.148 34 1127.673 || 0.038194 0.881 37.233 7.138 35 1202.058 || 0.278907 6.435 271.892 52.123 36 1236.810 || 0.028004 0.646 27.299 5.233 37 1271.932 || 0.342115 7.893 333.511 63.936 38 1281.961 || 0.030041 0.693 29.286 5.614 39 1324.882 || 0.109802 2.533 107.040 20.520 40 1336.801 || 0.292274 6.743 284.923 54.622 41 1352.349 || 0.094951 2.191 92.563 17.745 42 1426.875 || 0.032069 0.740 31.263 5.993 43 1472.595 || 0.063113 1.456 61.525 11.795 44 1539.307 || 0.099603 2.298 97.098 18.614 45 1644.841 || 0.383608 8.850 373.960 71.690 46 1679.972 || 0.002683 0.062 2.615 0.501 47 1696.097 || 0.056386 1.301 54.968 10.538 48 3120.001 || 0.019924 0.460 19.423 3.723 49 3137.206 || 0.006864 0.158 6.691 1.283 50 3155.944 || 0.026158 0.603 25.500 4.888 51 3221.613 || 0.007750 0.179 7.555 1.448 52 3240.040 || 0.060430 1.394 58.910 11.293 53 3810.183 || 0.043447 1.002 42.355 8.120 54 3811.213 || 0.276137 6.371 269.192 51.606 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 22290.7s wall: 22357.8s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 8.000 1.576 2 6.000 1.635 3 6.000 1.635 4 6.000 1.635 5 1.000 1.172 6 6.000 1.635 7 1.000 1.172 8 1.000 1.172 9 6.000 1.635 10 1.000 1.172 11 6.000 1.635 12 8.000 1.576 13 7.000 2.126 14 8.000 1.576 15 8.000 1.576 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 3.61919536 -1.26391191 3.47494623 1.576 2 1.70707107 -0.39478028 1.90567809 1.635 3 -0.63435556 -1.78342900 2.11244674 1.635 4 -2.46263448 -2.51383248 0.50223714 1.635 5 -4.07977059 -3.57097651 1.13866658 1.172 6 -1.76187937 4.30354340 0.28953349 1.635 7 -3.05239570 5.44411108 -0.80913348 1.172 8 -2.19930882 4.02928027 2.26674553 1.172 9 0.26800235 3.26494143 -0.76704470 1.635 10 0.68154493 3.59284716 -2.74877107 1.172 11 2.15042215 1.76634259 0.60897210 1.635 12 4.54537347 2.69770838 0.61818236 1.576 13 -2.55333470 -2.14343967 -2.18605542 2.126 14 -0.74052688 -1.20296592 -3.29735765 1.576 15 -4.49824275 -2.87885012 -3.24309507 1.576 16 3.91126544 -3.03054899 3.16513809 1.172 17 -0.91518319 -2.51699931 4.01067946 1.172 18 4.53268426 4.38754202 -0.05607122 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 69, 0 ) 0 2 ( 28, 0 ) 0 3 ( 39, 0 ) 0 4 ( 29, 0 ) 0 5 ( 60, 0 ) 0 6 ( 63, 0 ) 0 7 ( 66, 0 ) 0 8 ( 70, 0 ) 0 9 ( 35, 0 ) 0 10 ( 71, 0 ) 0 11 ( 30, 0 ) 0 12 ( 67, 0 ) 0 13 ( 64, 0 ) 0 14 ( 58, 0 ) 0 15 ( 64, 0 ) 0 16 ( 65, 0 ) 0 17 ( 69, 0 ) 0 18 ( 60, 0 ) 0 number of -cosmo- surface points = 1007 molecular surface = 175.234 angstrom**2 molecular volume = 89.842 angstrom**3 G(cav/disp) = 1.736 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 18 No. of electrons : 82 Alpha electrons : 41 Beta electrons : 41 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 389 number of shells: 163 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 17.0 434 N 0.65 49 16.0 434 Grid pruning is: on Number of quadrature shells: 854 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 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34675E-06 Largest S eigenvalue : 8.03808E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: 4.35D-06 5.78D-06 8.04D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1 Time after variat. SCF: 23708.3 Time prior to 1st pass: 23708.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62245942 Stack Space remaining (MW): 62.26 62256660 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -588.5272846634 -1.20D+03 3.62D-07 8.83D-09 23741.0 d= 0,ls=0.0,diis 2 -588.5272846609 2.47D-09 2.77D-07 3.43D-08 23773.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241878 Stack Space remaining (MW): 62.26 62256660 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -588.5563937863 -2.91D-02 3.78D-03 2.16D-02 23815.1 d= 0,ls=0.0,diis 2 -588.5619319556 -5.54D-03 3.13D-04 1.86D-02 23858.4 d= 0,ls=0.0,diis 3 -588.5634081183 -1.48D-03 2.23D-04 4.83D-03 23901.9 d= 0,ls=0.0,diis 4 -588.5637969423 -3.89D-04 6.81D-05 1.05D-03 23944.5 d= 0,ls=0.0,diis 5 -588.5638720834 -7.51D-05 3.35D-05 2.64D-04 23988.3 d= 0,ls=0.0,diis 6 -588.5638959992 -2.39D-05 8.24D-06 1.39D-05 24032.0 d= 0,ls=0.0,diis 7 -588.5638971591 -1.16D-06 3.22D-06 2.86D-06 24074.5 d= 0,ls=0.0,diis 8 -588.5638974621 -3.03D-07 1.08D-06 2.95D-07 24114.5 Total DFT energy = -588.563897462121 One electron energy = -2021.141304584513 Coulomb energy = 894.795570139227 Exchange-Corr. energy = -76.382441735988 Nuclear repulsion energy = 614.059407993276 COSMO energy = 0.104870725877 Numeric. integr. density = 81.999989653948 Total iterative time = 406.1s COSMO solvation results ----------------------- gas phase energy = -588.527284660889 sol phase energy = -588.563897462121 (electrostatic) solvation energy = 0.036612801232 ( 22.97 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.918182D+01 MO Center= 2.4D+00, 1.4D+00, 3.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.552707 12 O s 245 0.463255 12 O s 253 0.038607 12 O s Vector 2 Occ=2.000000D+00 E=-1.917544D+01 MO Center= -3.9D-01, -6.4D-01, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 0.552688 14 O s 303 0.463240 14 O s 315 -0.044821 14 O s 311 0.043298 14 O s Vector 3 Occ=2.000000D+00 E=-1.917372D+01 MO Center= -2.4D+00, -1.5D+00, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.552685 15 O s 332 0.463273 15 O s 344 -0.051582 15 O s 340 0.043650 15 O s 286 0.039011 13 N s Vector 4 Occ=2.000000D+00 E=-1.916256D+01 MO Center= 1.9D+00, -6.7D-01, 1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552717 1 O s 2 0.463237 1 O s 10 0.037728 1 O s Vector 5 Occ=2.000000D+00 E=-1.456517D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 0.559270 13 N s 274 0.457656 13 N s 282 0.051462 13 N s Vector 6 Occ=2.000000D+00 E=-1.026502D+01 MO Center= 1.1D+00, 9.3D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 0.565149 11 C s 216 0.452621 11 C s 224 0.065466 11 C s 220 0.034543 11 C s Vector 7 Occ=2.000000D+00 E=-1.024773D+01 MO Center= 9.0D-01, -2.1D-01, 1.0D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565140 2 C s 31 0.452542 2 C s 39 0.056425 2 C s 35 0.036288 2 C s Vector 8 Occ=2.000000D+00 E=-1.023338D+01 MO Center= -1.3D+00, -1.3D+00, 2.7D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564356 4 C s 89 0.452130 4 C s 97 0.070611 4 C s 93 0.032987 4 C s 59 0.030417 3 C s 140 0.028776 6 C s Vector 9 Occ=2.000000D+00 E=-1.022589D+01 MO Center= -3.4D-01, -9.4D-01, 1.1D+00, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.564349 3 C s 60 0.452055 3 C s 68 0.062115 3 C s 189 -0.041821 9 C s 64 0.037540 3 C s 88 -0.030591 4 C s 43 0.029995 2 C s 228 0.026541 11 C s 72 -0.025954 3 C s Vector 10 Occ=2.000000D+00 E=-1.019579D+01 MO Center= 1.4D-01, 1.7D+00, -4.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.564630 9 C s 177 0.452301 9 C s 185 0.074069 9 C s 189 -0.044423 9 C s 140 0.040551 6 C s 181 0.031835 9 C s Vector 11 Occ=2.000000D+00 E=-1.018524D+01 MO Center= -9.3D-01, 2.3D+00, 1.5D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 0.564581 6 C s 128 0.452605 6 C s 136 0.063080 6 C s 189 -0.047108 9 C s 132 0.035805 6 C s 43 0.029589 2 C s 72 -0.028126 3 C s 228 0.026917 11 C s Vector 12 Occ=2.000000D+00 E=-1.242989D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.395073 13 N s 307 0.268171 14 O s 336 0.263446 15 O s 311 0.162395 14 O s 340 0.157511 15 O s 274 -0.139441 13 N s 282 0.136503 13 N s 286 0.104860 13 N s 273 -0.092433 13 N s 303 -0.092419 14 O s Vector 13 Occ=2.000000D+00 E=-1.091862D+00 MO Center= 2.1D+00, 1.1D+00, 4.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.465989 12 O s 253 0.309096 12 O s 6 0.187427 1 O s 245 -0.157396 12 O s 220 0.153383 11 C s 10 0.117688 1 O s 244 -0.102053 12 O s 35 0.095941 2 C s 224 0.076996 11 C s 380 0.076696 18 H s Vector 14 Occ=2.000000D+00 E=-1.069947D+00 MO Center= -1.4D+00, -1.1D+00, -1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.356139 14 O s 336 -0.357728 15 O s 311 0.264711 14 O s 340 -0.261606 15 O s 279 0.189848 13 N px 275 0.133250 13 N px 303 -0.122038 14 O s 332 0.122298 15 O s 280 0.084883 13 N py 302 -0.079044 14 O s Vector 15 Occ=2.000000D+00 E=-1.059569D+00 MO Center= 1.8D+00, -3.8D-01, 1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.471110 1 O s 10 0.342998 1 O s 249 -0.208297 12 O s 253 -0.163857 12 O s 2 -0.160595 1 O s 39 0.124115 2 C s 35 0.114035 2 C s 1 -0.104056 1 O s 224 -0.083100 11 C s 360 0.082218 16 H s Vector 16 Occ=2.000000D+00 E=-8.543301D-01 MO Center= -7.2D-01, -9.1D-01, 1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.324949 4 C s 64 0.257519 3 C s 281 0.147593 13 N pz 35 0.146018 2 C s 278 0.127534 13 N s 307 -0.123657 14 O s 89 -0.118300 4 C s 336 -0.112470 15 O s 68 0.109926 3 C s 97 0.105895 4 C s Vector 17 Occ=2.000000D+00 E=-8.158503D-01 MO Center= 9.2D-02, 9.3D-01, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.273528 9 C s 220 0.245809 11 C s 132 0.211398 6 C s 93 -0.148143 4 C s 35 0.141229 2 C s 185 0.136556 9 C s 249 -0.127066 12 O s 177 -0.106801 9 C s 278 -0.100127 13 N s 253 -0.087290 12 O s Vector 18 Occ=2.000000D+00 E=-7.660961D-01 MO Center= -8.9D-02, 4.0D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.240514 2 C s 132 -0.233388 6 C s 181 -0.201437 9 C s 64 0.189678 3 C s 278 -0.136828 13 N s 6 -0.118946 1 O s 185 -0.105735 9 C s 336 0.103130 15 O s 281 -0.101609 13 N pz 39 0.094291 2 C s Vector 19 Occ=2.000000D+00 E=-7.214606D-01 MO Center= -3.3D-02, -1.8D-01, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.267231 3 C s 220 -0.223145 11 C s 278 -0.183152 13 N s 132 0.133269 6 C s 336 0.127198 15 O s 96 0.119764 4 C pz 340 0.117954 15 O s 68 0.115407 3 C s 281 -0.104388 13 N pz 282 -0.101501 13 N s Vector 20 Occ=2.000000D+00 E=-6.419894D-01 MO Center= 2.0D-01, 4.7D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.217970 6 C s 35 0.194963 2 C s 220 -0.168458 11 C s 278 0.141594 13 N s 93 -0.133189 4 C s 181 -0.125131 9 C s 136 0.113958 6 C s 311 -0.109703 14 O s 307 -0.101920 14 O s 340 -0.101077 15 O s Vector 21 Occ=2.000000D+00 E=-6.150772D-01 MO Center= 2.0D-01, 5.8D-01, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.193800 6 C s 228 -0.151788 11 C s 93 0.146888 4 C s 278 -0.145323 13 N s 181 -0.142798 9 C s 251 -0.141562 12 O py 43 -0.136819 2 C s 189 0.135524 9 C s 307 0.118136 14 O s 311 0.117714 14 O s Vector 22 Occ=2.000000D+00 E=-5.879830D-01 MO Center= -3.4D-01, -5.0D-01, -7.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 0.225236 14 O s 307 0.204555 14 O s 281 0.180817 13 N pz 278 -0.169533 13 N s 340 0.168907 15 O s 336 0.157393 15 O s 308 0.154042 14 O px 337 -0.128074 15 O px 277 0.118741 13 N pz 251 0.115646 12 O py Vector 23 Occ=2.000000D+00 E=-5.585551D-01 MO Center= 2.5D-01, -4.1D-01, 5.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.192540 1 O py 4 0.132863 1 O py 12 0.132225 1 O py 340 -0.130472 15 O s 7 -0.125027 1 O px 181 0.119385 9 C s 336 -0.117027 15 O s 361 -0.116522 16 H s 38 0.112600 2 C pz 36 0.104523 2 C px Vector 24 Occ=2.000000D+00 E=-5.498411D-01 MO Center= -1.3D+00, -1.1D+00, -1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.301810 13 N py 276 0.197804 13 N py 284 0.185487 13 N py 338 0.162608 15 O py 309 0.159416 14 O py 279 -0.127957 13 N px 313 0.126773 14 O py 342 0.122884 15 O py 334 0.109544 15 O py 305 0.108116 14 O py Vector 25 Occ=2.000000D+00 E=-5.414084D-01 MO Center= -9.2D-01, -7.7D-01, -9.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 0.225180 15 O s 279 0.206182 13 N px 336 0.191697 15 O s 311 -0.183209 14 O s 307 -0.152753 14 O s 337 -0.147954 15 O px 275 0.134890 13 N px 310 0.131790 14 O pz 339 -0.117639 15 O pz 333 -0.104348 15 O px Vector 26 Occ=2.000000D+00 E=-5.388624D-01 MO Center= 6.6D-01, 1.8D-01, 2.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.168808 12 O py 221 -0.136107 11 C px 250 0.129159 12 O px 37 0.125845 2 C py 255 0.122643 12 O py 65 -0.120154 3 C px 247 0.115928 12 O py 281 -0.108870 13 N pz 93 0.107682 4 C s 254 0.097701 12 O px Vector 27 Occ=2.000000D+00 E=-5.085234D-01 MO Center= 3.5D-01, 1.1D+00, 1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.150162 11 C py 184 0.141315 9 C pz 135 0.131238 6 C pz 250 -0.121275 12 O px 206 -0.115106 10 H s 189 -0.112297 9 C s 220 0.108500 11 C s 228 0.106658 11 C s 167 0.104330 8 H s 253 -0.104766 12 O s Vector 28 Occ=2.000000D+00 E=-4.735694D-01 MO Center= -6.8D-01, -8.3D-01, 4.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.198655 4 C px 67 -0.162393 3 C pz 118 -0.155951 5 H s 90 0.143320 4 C px 98 0.120306 4 C px 117 -0.120494 5 H s 63 -0.117318 3 C pz 8 0.110711 1 O py 95 0.109631 4 C py 371 -0.092611 17 H s Vector 29 Occ=2.000000D+00 E=-4.703986D-01 MO Center= 1.1D-01, 1.2D+00, 2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.166285 6 C px 252 0.132845 12 O pz 157 -0.129214 7 H s 129 0.120716 6 C px 256 0.113947 12 O pz 182 -0.111613 9 C px 134 -0.110498 6 C py 156 -0.101943 7 H s 184 0.102183 9 C pz 253 0.101872 12 O s Vector 30 Occ=2.000000D+00 E=-4.483682D-01 MO Center= 4.1D-01, 1.7D-01, 9.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.181084 1 O pz 13 0.152211 1 O pz 10 0.145237 1 O s 37 0.139731 2 C py 5 0.125124 1 O pz 67 0.123843 3 C pz 133 -0.115621 6 C px 157 0.113663 7 H s 371 0.108176 17 H s 7 0.106199 1 O px Vector 31 Occ=2.000000D+00 E=-4.300947D-01 MO Center= 1.0D+00, 1.2D+00, 3.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.203059 12 O px 254 0.172073 12 O px 251 -0.156632 12 O py 135 0.140324 6 C pz 246 0.140145 12 O px 255 -0.128394 12 O py 253 0.126411 12 O s 223 -0.125645 11 C pz 167 0.122897 8 H s 247 -0.109326 12 O py Vector 32 Occ=2.000000D+00 E=-4.157236D-01 MO Center= 4.5D-01, -5.5D-01, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.191313 1 O pz 13 0.171608 1 O pz 36 -0.163232 2 C px 66 0.135469 3 C py 371 -0.132990 17 H s 5 0.132062 1 O pz 67 -0.120291 3 C pz 32 -0.111632 2 C px 251 -0.108396 12 O py 370 -0.108782 17 H s Vector 33 Occ=2.000000D+00 E=-3.891218D-01 MO Center= 1.4D+00, 1.4D+00, 2.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.311725 12 O pz 256 0.280288 12 O pz 248 0.213947 12 O pz 189 0.194881 9 C s 43 -0.150215 2 C s 228 -0.145688 11 C s 72 0.138839 3 C s 135 0.110796 6 C pz 206 0.109343 10 H s 182 0.105401 9 C px Vector 34 Occ=2.000000D+00 E=-3.683196D-01 MO Center= 3.2D-01, 1.6D+00, 1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 0.144024 6 C pz 250 -0.141634 12 O px 184 -0.137274 9 C pz 157 -0.135259 7 H s 167 0.134657 8 H s 221 0.132988 11 C px 254 -0.124638 12 O px 206 0.110921 10 H s 156 -0.107423 7 H s 7 0.106080 1 O px Vector 35 Occ=2.000000D+00 E=-3.465227D-01 MO Center= 1.1D+00, -5.4D-01, 1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.275656 1 O px 11 0.261044 1 O px 189 0.203912 9 C s 3 0.191028 1 O px 41 -0.170868 2 C py 8 0.157387 1 O py 43 -0.151559 2 C s 228 -0.152250 11 C s 72 0.148443 3 C s 9 -0.142810 1 O pz Vector 36 Occ=2.000000D+00 E=-3.393862D-01 MO Center= -1.2D+00, -8.6D-01, -1.5D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 -0.263734 15 O py 309 0.248481 14 O py 342 -0.248208 15 O py 313 0.232545 14 O py 334 -0.181635 15 O py 305 0.170994 14 O py 310 0.137131 14 O pz 314 0.131909 14 O pz 337 0.114216 15 O px 189 0.110648 9 C s Vector 37 Occ=2.000000D+00 E=-3.349667D-01 MO Center= -9.1D-01, -9.8D-01, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 0.250101 14 O pz 339 0.237819 15 O pz 314 0.230059 14 O pz 189 -0.216052 9 C s 343 0.216237 15 O pz 306 0.176819 14 O pz 335 0.168255 15 O pz 43 0.161175 2 C s 72 -0.159148 3 C s 228 0.151326 11 C s Vector 38 Occ=2.000000D+00 E=-3.248214D-01 MO Center= -8.4D-01, -1.0D+00, -6.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.186941 4 C py 339 0.174026 15 O pz 66 0.166942 3 C py 343 0.165355 15 O pz 99 0.142643 4 C py 338 -0.127349 15 O py 91 0.124696 4 C py 65 -0.120909 3 C px 335 0.120714 15 O pz 342 -0.119511 15 O py Vector 39 Occ=2.000000D+00 E=-3.156695D-01 MO Center= -9.8D-01, -8.4D-01, -7.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 0.222379 9 C s 339 0.199475 15 O pz 343 0.195051 15 O pz 308 -0.188164 14 O px 314 -0.176426 14 O pz 310 -0.174411 14 O pz 312 -0.167945 14 O px 72 0.149613 3 C s 140 -0.147825 6 C s 335 0.137167 15 O pz Vector 40 Occ=2.000000D+00 E=-2.913300D-01 MO Center= -2.7D-01, 1.5D+00, -2.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 0.201729 6 C py 183 0.201900 9 C py 187 0.162705 9 C py 138 0.161445 6 C py 130 0.134690 6 C py 179 0.133422 9 C py 182 0.131123 9 C px 133 0.123078 6 C px 137 0.113366 6 C px 186 0.112975 9 C px Vector 41 Occ=2.000000D+00 E=-2.308262D-01 MO Center= 5.7D-01, 4.4D-02, 4.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.194475 2 C pz 38 0.186501 2 C pz 227 0.161369 11 C pz 223 0.155531 11 C pz 256 -0.151640 12 O pz 252 -0.149580 12 O pz 99 -0.141155 4 C py 95 -0.136631 4 C py 9 -0.130021 1 O pz 13 -0.129003 1 O pz Vector 42 Occ=0.000000D+00 E=-1.152773D-01 MO Center= -7.5D-01, -6.6D-01, -5.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 0.278462 13 N py 280 0.242475 13 N py 342 -0.204011 15 O py 313 -0.199301 14 O py 70 -0.186222 3 C py 338 -0.181081 15 O py 309 -0.173727 14 O py 66 -0.165344 3 C py 276 0.161596 13 N py 74 -0.159081 3 C py Vector 43 Occ=0.000000D+00 E=-3.700985D-02 MO Center= -3.0D-01, 6.3D-01, -3.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -0.785682 9 C s 140 0.743918 6 C s 43 0.592979 2 C s 228 0.513336 11 C s 72 -0.456516 3 C s 192 -0.379377 9 C pz 208 -0.320892 10 H s 373 -0.307704 17 H s 73 -0.280841 3 C px 75 0.278130 3 C pz Vector 44 Occ=0.000000D+00 E=-8.041425D-03 MO Center= 4.0D-01, -8.8D-02, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.142085 2 C s 228 2.149382 11 C s 189 -1.702667 9 C s 72 -1.314842 3 C s 192 -1.012355 9 C pz 230 0.986819 11 C py 120 -0.867010 5 H s 286 0.738638 13 N s 102 -0.709890 4 C px 45 -0.650690 2 C py Vector 45 Occ=0.000000D+00 E=-5.201121D-03 MO Center= -1.6D-01, 5.7D-01, 6.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.613185 6 C s 43 2.415991 2 C s 189 -2.420685 9 C s 228 1.877817 11 C s 72 -1.343041 3 C s 192 -1.300858 9 C pz 120 -1.183623 5 H s 208 -1.153856 10 H s 373 -1.082396 17 H s 45 -0.936375 2 C py Vector 46 Occ=0.000000D+00 E= 6.317596D-03 MO Center= -5.7D-02, -1.7D-01, 7.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 3.687710 11 C s 140 -3.048754 6 C s 120 2.938838 5 H s 43 2.790796 2 C s 72 -2.537134 3 C s 230 2.206608 11 C py 189 -2.079351 9 C s 102 2.010050 4 C px 231 -1.557864 11 C pz 190 -1.540643 9 C px Vector 47 Occ=0.000000D+00 E= 7.193469D-03 MO Center= 4.5D-01, 7.3D-01, -6.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.411204 6 C s 208 -2.071817 10 H s 373 1.647366 17 H s 192 -1.525300 9 C pz 159 -1.434218 7 H s 75 -1.280764 3 C pz 363 1.167588 16 H s 44 -0.933578 2 C px 229 0.829331 11 C px 120 -0.736749 5 H s Vector 48 Occ=0.000000D+00 E= 2.076478D-02 MO Center= -6.6D-01, 7.7D-01, 6.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.882597 9 C s 228 -3.583419 11 C s 43 -3.377643 2 C s 169 2.690918 8 H s 72 2.552954 3 C s 373 2.351739 17 H s 120 -2.119206 5 H s 208 -2.031885 10 H s 75 -1.984560 3 C pz 140 -1.680333 6 C s Vector 49 Occ=0.000000D+00 E= 2.931766D-02 MO Center= -4.9D-01, 8.9D-01, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.737611 6 C s 120 2.986149 5 H s 159 -2.703084 7 H s 101 -1.913358 4 C s 228 -1.605943 11 C s 383 1.502479 18 H s 102 1.470330 4 C px 315 1.251306 14 O s 143 -1.130389 6 C pz 103 1.113944 4 C py Vector 50 Occ=0.000000D+00 E= 3.315219D-02 MO Center= -1.1D+00, -1.7D-01, 3.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 5.023760 17 H s 75 -3.760960 3 C pz 120 -3.774620 5 H s 208 3.527615 10 H s 104 2.526986 4 C pz 286 2.362096 13 N s 103 -2.153575 4 C py 102 -2.138658 4 C px 74 2.125116 3 C py 192 2.117528 9 C pz Vector 51 Occ=0.000000D+00 E= 4.326332D-02 MO Center= -5.6D-01, 8.5D-01, 3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.512987 7 H s 169 -4.298538 8 H s 143 3.165962 6 C pz 208 -2.830740 10 H s 43 -2.614376 2 C s 228 -2.524248 11 C s 192 -2.466028 9 C pz 189 2.434196 9 C s 45 1.841851 2 C py 373 1.805125 17 H s Vector 52 Occ=0.000000D+00 E= 5.565070D-02 MO Center= -1.8D-01, 1.9D-01, -6.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.146115 6 C s 189 -4.679232 9 C s 192 -4.670994 9 C pz 208 -4.629671 10 H s 43 3.467765 2 C s 169 -2.815600 8 H s 73 -2.457526 3 C px 159 2.443225 7 H s 228 2.350104 11 C s 72 -2.165404 3 C s Vector 53 Occ=0.000000D+00 E= 6.510835D-02 MO Center= -5.2D-01, -3.0D-02, 6.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.643492 6 C s 189 -5.421041 9 C s 373 3.858226 17 H s 72 -3.207601 3 C s 43 3.124372 2 C s 192 -3.038470 9 C pz 75 -2.878495 3 C pz 169 -2.799225 8 H s 344 -2.542197 15 O s 120 -2.511268 5 H s Vector 54 Occ=0.000000D+00 E= 6.777991D-02 MO Center= 7.7D-01, 7.8D-02, 6.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.274779 9 C s 43 -4.817640 2 C s 228 -4.645844 11 C s 72 3.587903 3 C s 229 3.112036 11 C px 159 3.071996 7 H s 120 2.756233 5 H s 169 -2.207205 8 H s 44 2.115417 2 C px 73 1.900399 3 C px Vector 55 Occ=0.000000D+00 E= 7.932229D-02 MO Center= 3.9D-01, 2.1D-01, -6.1D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 3.303512 5 H s 159 -3.248621 7 H s 169 2.767314 8 H s 315 2.613716 14 O s 208 2.455850 10 H s 102 2.289193 4 C px 143 -2.228196 6 C pz 140 -2.145945 6 C s 287 -2.152652 13 N px 229 -1.732762 11 C px Vector 56 Occ=0.000000D+00 E= 8.189840D-02 MO Center= 2.6D-01, 3.3D-01, 5.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 23.907506 9 C s 140 -18.288252 6 C s 43 -15.667455 2 C s 72 13.300185 3 C s 228 -12.677361 11 C s 192 6.046940 9 C pz 45 5.413704 2 C py 73 4.711691 3 C px 141 -4.178959 6 C px 373 3.864570 17 H s Vector 57 Occ=0.000000D+00 E= 9.114816D-02 MO Center= -9.9D-01, 1.2D-01, 5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 10.314493 6 C s 189 -6.952739 9 C s 102 -3.728567 4 C px 44 -3.539927 2 C px 43 3.515245 2 C s 120 -3.359849 5 H s 75 3.217580 3 C pz 373 -3.166256 17 H s 231 2.822423 11 C pz 72 -2.442312 3 C s Vector 58 Occ=0.000000D+00 E= 9.690611D-02 MO Center= -1.6D-01, -8.8D-02, 7.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 6.098609 11 C s 43 5.717956 2 C s 140 -4.854745 6 C s 229 -3.674700 11 C px 231 -3.613648 11 C pz 104 -3.022642 4 C pz 101 2.910008 4 C s 75 2.604969 3 C pz 191 2.456077 9 C py 189 -2.309316 9 C s Vector 59 Occ=0.000000D+00 E= 1.030726D-01 MO Center= -3.2D-01, -1.6D-01, 3.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.559455 9 C s 72 9.594036 3 C s 286 -8.059168 13 N s 43 -7.087970 2 C s 140 -6.989375 6 C s 228 -6.433627 11 C s 192 3.315609 9 C pz 344 3.170732 15 O s 44 3.153125 2 C px 230 -3.096977 11 C py Vector 60 Occ=0.000000D+00 E= 1.081341D-01 MO Center= -4.1D-01, 5.1D-01, 3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.239594 4 C px 120 5.079391 5 H s 189 -4.762948 9 C s 286 -3.801377 13 N s 72 -3.248501 3 C s 140 -3.240299 6 C s 73 -3.090560 3 C px 103 3.049990 4 C py 191 2.876164 9 C py 315 2.698142 14 O s Vector 61 Occ=0.000000D+00 E= 1.112011D-01 MO Center= -1.6D-01, -4.0D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.762295 9 C s 72 10.946031 3 C s 228 -10.120637 11 C s 43 -9.931276 2 C s 140 -7.492419 6 C s 44 6.430103 2 C px 315 -4.914678 14 O s 192 4.662020 9 C pz 287 3.790004 13 N px 344 3.392772 15 O s Vector 62 Occ=0.000000D+00 E= 1.146872D-01 MO Center= -2.5D-01, 6.3D-01, 1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -8.268237 9 C s 228 8.240158 11 C s 43 7.642613 2 C s 72 -7.543726 3 C s 230 4.796083 11 C py 192 -4.119597 9 C pz 140 3.812113 6 C s 75 -3.725871 3 C pz 286 -3.676089 13 N s 373 3.604906 17 H s Vector 63 Occ=0.000000D+00 E= 1.163134D-01 MO Center= 1.2D+00, 4.5D-01, 3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 13.592326 11 C s 43 13.475343 2 C s 189 -11.581497 9 C s 72 -10.896112 3 C s 229 -8.696181 11 C px 140 -6.951701 6 C s 230 5.765389 11 C py 190 -4.377595 9 C px 45 -3.880670 2 C py 231 -3.771801 11 C pz Vector 64 Occ=0.000000D+00 E= 1.269195D-01 MO Center= 3.0D-01, -3.2D-01, 2.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.454609 9 C s 72 11.223507 3 C s 43 -8.481065 2 C s 228 -7.873802 11 C s 286 7.190910 13 N s 140 -6.824267 6 C s 344 -6.209431 15 O s 44 5.099416 2 C px 287 -4.674378 13 N px 141 -3.601762 6 C px Vector 65 Occ=0.000000D+00 E= 1.300497D-01 MO Center= -2.3D-01, 3.3D-01, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.625723 6 C s 228 -11.913497 11 C s 43 -9.220620 2 C s 190 7.048673 9 C px 230 -7.004320 11 C py 72 4.784316 3 C s 191 -4.672323 9 C py 286 -3.684654 13 N s 231 3.587146 11 C pz 101 -3.262862 4 C s Vector 66 Occ=0.000000D+00 E= 1.319456D-01 MO Center= 5.2D-02, 8.0D-01, -6.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 23.625884 6 C s 190 12.300392 9 C px 192 -8.662769 9 C pz 208 -8.230407 10 H s 231 7.520393 11 C pz 189 -6.811992 9 C s 228 -5.754059 11 C s 230 -5.752636 11 C py 141 4.944735 6 C px 191 -4.551917 9 C py Vector 67 Occ=0.000000D+00 E= 1.375667D-01 MO Center= -4.6D-01, 5.1D-01, 7.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 22.814333 9 C s 140 -14.266340 6 C s 72 14.120751 3 C s 43 -12.849598 2 C s 228 -9.909913 11 C s 44 5.732452 2 C px 169 4.986194 8 H s 286 -4.835694 13 N s 73 4.203702 3 C px 142 4.129790 6 C py Vector 68 Occ=0.000000D+00 E= 1.408939D-01 MO Center= -5.1D-01, 4.2D-02, 4.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 7.042098 5 H s 75 5.826761 3 C pz 140 -5.699871 6 C s 373 -5.549311 17 H s 102 5.436075 4 C px 286 -5.358192 13 N s 103 5.031049 4 C py 104 -4.962067 4 C pz 74 -4.015926 3 C py 228 3.595142 11 C s Vector 69 Occ=0.000000D+00 E= 1.437352D-01 MO Center= -1.5D+00, 1.9D+00, 8.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 11.980498 11 C s 43 10.581141 2 C s 189 -8.003621 9 C s 72 -6.962223 3 C s 190 -5.946026 9 C px 120 5.852738 5 H s 169 -5.577286 8 H s 75 4.547246 3 C pz 102 4.433809 4 C px 192 -4.103384 9 C pz Vector 70 Occ=0.000000D+00 E= 1.498346D-01 MO Center= -2.1D-01, 1.5D-01, 7.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 11.583808 11 C s 43 11.366871 2 C s 189 -9.648100 9 C s 72 -8.745188 3 C s 229 -7.787244 11 C px 373 -7.083892 17 H s 75 6.873518 3 C pz 231 -6.483129 11 C pz 73 -5.448477 3 C px 44 5.025443 2 C px Vector 71 Occ=0.000000D+00 E= 1.554251D-01 MO Center= -5.8D-01, 1.0D+00, -6.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 18.594155 6 C s 190 10.093852 9 C px 143 -9.502532 6 C pz 189 -8.121121 9 C s 191 -7.542911 9 C py 228 -7.260050 11 C s 208 7.201440 10 H s 159 -6.967484 7 H s 231 6.702928 11 C pz 192 6.592636 9 C pz Vector 72 Occ=0.000000D+00 E= 1.608301D-01 MO Center= -5.5D-01, 7.5D-01, 4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 13.740713 6 C s 143 -9.106485 6 C pz 189 -8.537540 9 C s 169 7.689663 8 H s 190 6.804605 9 C px 191 -6.022539 9 C py 228 -5.936088 11 C s 192 5.212883 9 C pz 229 4.881457 11 C px 159 -4.820419 7 H s Vector 73 Occ=0.000000D+00 E= 1.616604D-01 MO Center= -6.5D-01, 3.4D-01, 4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.224719 9 C s 43 -8.953933 2 C s 228 -8.820754 11 C s 286 8.155052 13 N s 73 7.572768 3 C px 75 -6.133939 3 C pz 140 -6.066670 6 C s 72 5.855694 3 C s 373 5.401291 17 H s 104 5.174339 4 C pz Vector 74 Occ=0.000000D+00 E= 1.738784D-01 MO Center= -4.5D-01, -1.8D-01, -3.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 17.259428 6 C s 189 -8.713288 9 C s 72 -7.660947 3 C s 286 7.662240 13 N s 192 -6.734645 9 C pz 344 -6.276861 15 O s 75 -6.071113 3 C pz 287 -5.885952 13 N px 101 -5.267416 4 C s 104 5.141866 4 C pz Vector 75 Occ=0.000000D+00 E= 1.830418D-01 MO Center= 1.8D-01, 4.5D-01, 1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 48.167518 11 C s 43 42.489352 2 C s 189 -37.504594 9 C s 72 -30.967458 3 C s 140 -22.747857 6 C s 190 -20.742086 9 C px 230 17.483394 11 C py 231 -15.942514 11 C pz 191 12.346210 9 C py 73 -9.711495 3 C px Vector 76 Occ=0.000000D+00 E= 1.882001D-01 MO Center= 5.4D-01, -1.9D-01, 7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.848598 6 C s 189 -7.327515 9 C s 45 -6.916966 2 C py 229 6.080853 11 C px 74 3.999892 3 C py 230 3.933763 11 C py 141 3.482286 6 C px 46 3.422894 2 C pz 72 -3.199762 3 C s 191 -3.030997 9 C py Vector 77 Occ=0.000000D+00 E= 1.897635D-01 MO Center= -1.7D-01, -3.0D-01, 3.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 25.984000 6 C s 189 -16.923191 9 C s 190 8.686937 9 C px 72 -8.572938 3 C s 142 -5.707440 6 C py 141 5.595947 6 C px 192 -4.968491 9 C pz 230 -4.861729 11 C py 231 4.352196 11 C pz 74 -4.185248 3 C py Vector 78 Occ=0.000000D+00 E= 2.024186D-01 MO Center= -1.3D-02, 3.1D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 13.456127 6 C s 44 -6.237509 2 C px 190 5.903486 9 C px 189 -4.729952 9 C s 231 4.593529 11 C pz 229 4.063354 11 C px 104 -3.456617 4 C pz 230 -3.378722 11 C py 136 3.157116 6 C s 75 3.110637 3 C pz Vector 79 Occ=0.000000D+00 E= 2.035720D-01 MO Center= -4.4D-01, 6.1D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 53.856836 6 C s 189 -40.679006 9 C s 72 -18.636158 3 C s 190 16.765621 9 C px 43 13.721083 2 C s 192 -12.394231 9 C pz 73 -11.329740 3 C px 141 10.525605 6 C px 286 -9.329125 13 N s 45 -8.315391 2 C py Vector 80 Occ=0.000000D+00 E= 2.104721D-01 MO Center= -5.4D-01, -2.5D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.041899 13 N s 140 10.156760 6 C s 189 -8.627601 9 C s 72 -7.580306 3 C s 101 -6.156762 4 C s 104 4.556451 4 C pz 190 4.355109 9 C px 102 3.735920 4 C px 120 3.532034 5 H s 143 -3.519936 6 C pz Vector 81 Occ=0.000000D+00 E= 2.196222D-01 MO Center= -1.0D-01, -1.9D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.988764 13 N s 140 6.658904 6 C s 228 -5.733407 11 C s 231 4.122406 11 C pz 43 -3.914386 2 C s 101 -3.861902 4 C s 230 -3.693805 11 C py 190 3.048948 9 C px 73 2.832899 3 C px 315 -2.517912 14 O s Vector 82 Occ=0.000000D+00 E= 2.342274D-01 MO Center= -1.9D-01, 3.1D-01, 4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 33.858864 6 C s 189 -19.267618 9 C s 286 12.460289 13 N s 72 -9.864258 3 C s 229 9.316513 11 C px 190 8.120085 9 C px 44 -8.019150 2 C px 142 -7.876653 6 C py 141 7.562781 6 C px 45 -6.700911 2 C py Vector 83 Occ=0.000000D+00 E= 2.416893D-01 MO Center= 3.9D-03, 3.4D-01, 3.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 21.555434 9 C s 43 -14.244142 2 C s 72 13.131444 3 C s 228 -12.601610 11 C s 140 -12.139084 6 C s 192 8.423451 9 C pz 73 7.422795 3 C px 74 6.620681 3 C py 286 6.607410 13 N s 141 -4.495075 6 C px Vector 84 Occ=0.000000D+00 E= 2.463253D-01 MO Center= 1.1D+00, 5.1D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 8.485829 2 C px 228 -8.400160 11 C s 140 7.482896 6 C s 229 -7.488477 11 C px 190 6.753974 9 C px 192 6.358677 9 C pz 191 -5.433681 9 C py 43 -5.261073 2 C s 143 -4.454667 6 C pz 46 4.406448 2 C pz Vector 85 Occ=0.000000D+00 E= 2.539915D-01 MO Center= -4.7D-01, -7.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 40.174075 6 C s 190 17.490289 9 C px 189 -16.798023 9 C s 286 10.644627 13 N s 231 10.442344 11 C pz 191 -9.822294 9 C py 228 -9.630713 11 C s 45 -8.995194 2 C py 143 -8.145118 6 C pz 102 -8.051505 4 C px Vector 86 Occ=0.000000D+00 E= 2.565087D-01 MO Center= 6.5D-01, 8.4D-03, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 26.669040 9 C s 43 -21.688123 2 C s 72 21.314378 3 C s 228 -20.354578 11 C s 286 -9.354808 13 N s 191 -5.458112 9 C py 231 5.420608 11 C pz 229 5.252498 11 C px 140 -4.230821 6 C s 120 4.148671 5 H s Vector 87 Occ=0.000000D+00 E= 2.645550D-01 MO Center= -1.4D-01, -6.0D-01, 2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 14.835463 6 C s 286 8.347340 13 N s 189 -7.806365 9 C s 75 6.394642 3 C pz 190 5.348067 9 C px 373 -5.330187 17 H s 68 4.303038 3 C s 231 3.893426 11 C pz 230 -3.714523 11 C py 72 -3.019140 3 C s Vector 88 Occ=0.000000D+00 E= 2.743227D-01 MO Center= -7.0D-01, -6.0D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 19.546939 9 C s 72 11.881197 3 C s 43 -9.052734 2 C s 287 8.098904 13 N px 228 -7.990236 11 C s 140 -7.597954 6 C s 315 -6.995018 14 O s 344 5.119754 15 O s 102 -4.795514 4 C px 44 4.738809 2 C px Vector 89 Occ=0.000000D+00 E= 2.775511D-01 MO Center= 2.6D-01, 9.4D-02, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.997870 9 C s 43 -4.458201 2 C s 72 4.275523 3 C s 228 -4.290513 11 C s 230 -3.857384 11 C py 46 -3.193409 2 C pz 75 2.985097 3 C pz 287 -2.741638 13 N px 286 -2.253542 13 N s 317 -2.081887 14 O py Vector 90 Occ=0.000000D+00 E= 2.904820D-01 MO Center= 2.3D-01, 1.2D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 18.081321 11 C s 43 17.608324 2 C s 189 -16.412417 9 C s 72 -10.044560 3 C s 192 -8.604963 9 C pz 286 -7.808479 13 N s 191 6.430617 9 C py 73 -6.304764 3 C px 104 -6.247086 4 C pz 229 -5.392034 11 C px Vector 91 Occ=0.000000D+00 E= 2.943818D-01 MO Center= 2.7D-02, -2.8D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.422649 6 C s 228 -11.198312 11 C s 43 -9.935643 2 C s 72 9.086800 3 C s 189 8.034437 9 C s 190 6.441939 9 C px 231 6.078405 11 C pz 230 -5.864773 11 C py 287 5.783769 13 N px 191 -5.708878 9 C py Vector 92 Occ=0.000000D+00 E= 2.994823D-01 MO Center= 4.4D-01, 7.9D-02, 6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 31.975380 9 C s 140 -22.761018 6 C s 43 -17.348904 2 C s 72 17.304150 3 C s 228 -14.032656 11 C s 44 10.751093 2 C px 73 4.962501 3 C px 45 4.707349 2 C py 192 4.448209 9 C pz 74 3.659423 3 C py Vector 93 Occ=0.000000D+00 E= 3.029874D-01 MO Center= -6.9D-01, -3.7D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 13.945671 11 C s 43 11.882178 2 C s 140 -11.007051 6 C s 75 7.977807 3 C pz 72 -7.780212 3 C s 102 7.778359 4 C px 189 -7.813214 9 C s 286 7.759837 13 N s 120 5.812869 5 H s 230 5.716217 11 C py Vector 94 Occ=0.000000D+00 E= 3.121304D-01 MO Center= 1.6D+00, 1.3D-01, 7.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 20.173903 9 C s 72 16.848593 3 C s 43 -16.238828 2 C s 228 -15.517555 11 C s 229 9.679696 11 C px 192 7.468200 9 C pz 73 6.525833 3 C px 230 -4.996394 11 C py 140 -4.928925 6 C s 14 -4.584336 1 O s Vector 95 Occ=0.000000D+00 E= 3.140711D-01 MO Center= -3.2D-01, -9.0D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 17.390267 11 C s 43 15.480417 2 C s 189 -12.764216 9 C s 72 -12.343023 3 C s 289 7.888968 13 N pz 75 7.522549 3 C pz 190 -6.729816 9 C px 97 -5.663591 4 C s 120 5.613594 5 H s 231 -5.638101 11 C pz Vector 96 Occ=0.000000D+00 E= 3.209327D-01 MO Center= -2.8D-02, 8.2D-01, -7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -28.720650 9 C s 140 26.279433 6 C s 72 -12.484842 3 C s 230 -10.305678 11 C py 44 -9.090031 2 C px 190 8.172402 9 C px 287 7.185100 13 N px 43 6.981820 2 C s 141 6.043341 6 C px 74 -5.776971 3 C py Vector 97 Occ=0.000000D+00 E= 3.257072D-01 MO Center= -9.9D-03, -2.0D-01, 6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 26.993576 6 C s 228 -20.954982 11 C s 43 -15.911735 2 C s 190 14.495683 9 C px 231 10.801624 11 C pz 230 -10.300287 11 C py 191 -8.606746 9 C py 143 -8.263217 6 C pz 101 -7.641014 4 C s 72 6.124531 3 C s Vector 98 Occ=0.000000D+00 E= 3.300943D-01 MO Center= 3.9D-01, -1.4D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.425784 9 C s 72 9.686005 3 C s 44 7.331783 2 C px 75 5.860431 3 C pz 229 -4.999489 11 C px 140 -4.939530 6 C s 43 -4.601968 2 C s 373 -4.539828 17 H s 228 -4.446829 11 C s 372 -3.612987 17 H s Vector 99 Occ=0.000000D+00 E= 3.371159D-01 MO Center= 1.1D+00, 9.4D-02, 5.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 26.664731 11 C s 43 24.299409 2 C s 189 -22.042989 9 C s 72 -19.105208 3 C s 231 -16.094072 11 C pz 140 -12.043281 6 C s 46 11.143762 2 C pz 190 -9.178305 9 C px 230 8.305831 11 C py 73 -7.188039 3 C px Vector 100 Occ=0.000000D+00 E= 3.459679D-01 MO Center= 5.3D-01, 4.9D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 17.867794 6 C s 228 -11.797675 11 C s 257 9.951641 12 O s 43 -7.425818 2 C s 230 -7.321411 11 C py 97 6.900469 4 C s 190 6.824060 9 C px 382 -5.685078 18 H s 231 5.543453 11 C pz 72 5.496013 3 C s Vector 101 Occ=0.000000D+00 E= 3.477892D-01 MO Center= -3.6D-01, -5.0D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.180827 9 C s 228 -9.401140 11 C s 43 -9.186128 2 C s 315 8.800147 14 O s 75 -7.949595 3 C pz 287 -7.350335 13 N px 104 6.957507 4 C pz 74 6.707724 3 C py 72 5.224536 3 C s 229 4.597374 11 C px Vector 102 Occ=0.000000D+00 E= 3.631378D-01 MO Center= 3.4D-01, 8.9D-01, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 17.684476 6 C s 286 -17.069116 13 N s 192 -11.375708 9 C pz 315 8.641461 14 O s 189 -7.548423 9 C s 208 -7.063778 10 H s 257 -6.618518 12 O s 143 6.116331 6 C pz 141 5.490882 6 C px 159 5.206804 7 H s Vector 103 Occ=0.000000D+00 E= 3.802863D-01 MO Center= -4.4D-01, -7.0D-02, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 30.005915 13 N s 140 14.894247 6 C s 315 -13.770525 14 O s 72 -10.532857 3 C s 189 -10.045699 9 C s 344 -10.027209 15 O s 44 -9.147976 2 C px 104 8.809545 4 C pz 192 -8.566362 9 C pz 229 6.798454 11 C px Vector 104 Occ=0.000000D+00 E= 3.850557D-01 MO Center= 2.4D-01, 3.1D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 12.974648 11 C s 43 9.805825 2 C s 140 -9.213859 6 C s 189 -8.958886 9 C s 185 -7.139265 9 C s 230 6.894258 11 C py 14 6.505633 1 O s 190 -5.720531 9 C px 68 5.532096 3 C s 72 -5.501666 3 C s Vector 105 Occ=0.000000D+00 E= 3.895455D-01 MO Center= 8.9D-01, 2.1D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -20.883394 9 C s 43 19.592359 2 C s 228 19.336484 11 C s 72 -14.372389 3 C s 14 -9.761505 1 O s 286 -8.396539 13 N s 230 7.301824 11 C py 257 -7.262396 12 O s 140 6.476707 6 C s 229 -6.146917 11 C px Vector 106 Occ=0.000000D+00 E= 3.913323D-01 MO Center= -2.4D-01, 4.1D-01, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -15.682955 9 C s 140 15.449897 6 C s 286 -10.694954 13 N s 43 8.433544 2 C s 72 -7.697746 3 C s 73 -7.611275 3 C px 192 -6.769454 9 C pz 102 6.359649 4 C px 228 6.311516 11 C s 104 -6.030229 4 C pz Vector 107 Occ=0.000000D+00 E= 4.157995D-01 MO Center= -8.1D-02, 2.6D-01, 7.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.095253 13 N s 344 -12.953622 15 O s 287 -6.385408 13 N px 189 5.651546 9 C s 228 -5.459833 11 C s 39 5.294311 2 C s 43 -5.094146 2 C s 229 4.505753 11 C px 185 4.458101 9 C s 72 3.870767 3 C s Vector 108 Occ=0.000000D+00 E= 4.369312D-01 MO Center= -2.6D-01, 1.5D-01, 3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 11.529170 13 N s 189 10.123417 9 C s 228 -10.068972 11 C s 43 -8.758023 2 C s 224 -6.942761 11 C s 72 6.900109 3 C s 68 -6.581496 3 C s 344 -6.451007 15 O s 104 5.939839 4 C pz 73 5.905956 3 C px Vector 109 Occ=0.000000D+00 E= 4.411878D-01 MO Center= 4.4D-01, 3.6D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 12.478243 11 C s 140 -11.338783 6 C s 286 -10.175693 13 N s 68 -9.239311 3 C s 257 -8.734073 12 O s 43 7.663426 2 C s 230 6.730830 11 C py 190 -6.315008 9 C px 185 5.823469 9 C s 14 4.781876 1 O s Vector 110 Occ=0.000000D+00 E= 4.520904D-01 MO Center= -6.5D-01, -7.7D-01, -8.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 21.777204 15 O s 189 21.338237 9 C s 286 -15.555999 13 N s 140 -14.889896 6 C s 72 14.028007 3 C s 287 14.041699 13 N px 43 -13.544100 2 C s 315 -12.630460 14 O s 228 -10.007974 11 C s 45 6.869040 2 C py Vector 111 Occ=0.000000D+00 E= 4.638053D-01 MO Center= -4.0D-01, 5.0D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 32.192461 9 C s 43 -19.615169 2 C s 72 18.740547 3 C s 228 -17.283706 11 C s 140 -12.870548 6 C s 44 9.267730 2 C px 344 -8.160313 15 O s 315 7.992559 14 O s 287 -7.900199 13 N px 185 -6.900330 9 C s Vector 112 Occ=0.000000D+00 E= 4.828989D-01 MO Center= -2.3D-01, 1.7D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 12.714639 14 O s 39 -10.695815 2 C s 287 -9.952271 13 N px 344 -9.967948 15 O s 140 -9.781395 6 C s 68 5.435507 3 C s 288 -5.393570 13 N py 224 -4.299426 11 C s 190 -4.107933 9 C px 229 -3.864861 11 C px Vector 113 Occ=0.000000D+00 E= 4.933932D-01 MO Center= -5.1D-01, 2.2D-01, 9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 21.568841 6 C s 189 -16.465059 9 C s 72 -8.287173 3 C s 97 6.660250 4 C s 39 5.850616 2 C s 44 -5.604010 2 C px 68 -5.287963 3 C s 190 4.779580 9 C px 185 4.253467 9 C s 101 -4.045118 4 C s Vector 114 Occ=0.000000D+00 E= 5.023000D-01 MO Center= 3.4D-01, 1.1D+00, 3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 25.799574 9 C s 228 -23.753371 11 C s 43 -23.113773 2 C s 72 19.753500 3 C s 185 -9.091320 9 C s 230 -6.791008 11 C py 231 6.595183 11 C pz 73 6.441575 3 C px 140 6.126629 6 C s 229 5.977447 11 C px Vector 115 Occ=0.000000D+00 E= 5.051501D-01 MO Center= -2.3D-01, -2.8D-01, 4.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.053343 11 C s 224 -7.904510 11 C s 43 7.859439 2 C s 189 -7.724543 9 C s 72 -6.113953 3 C s 69 5.312856 3 C px 344 4.969984 15 O s 14 -4.596461 1 O s 68 4.222026 3 C s 229 -4.197298 11 C px Vector 116 Occ=0.000000D+00 E= 5.061365D-01 MO Center= 4.6D-02, 6.6D-01, 1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -24.955557 9 C s 140 24.351038 6 C s 72 -12.043756 3 C s 43 9.098675 2 C s 68 7.370201 3 C s 44 -7.143702 2 C px 190 7.091599 9 C px 192 -6.962763 9 C pz 315 6.218223 14 O s 136 5.353859 6 C s Vector 117 Occ=0.000000D+00 E= 5.223040D-01 MO Center= -2.8D-01, 9.9D-01, 5.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.766225 9 C s 140 -9.145348 6 C s 136 8.921624 6 C s 43 -7.266220 2 C s 72 7.160225 3 C s 224 -6.192452 11 C s 228 -6.014218 11 C s 185 -5.176299 9 C s 39 4.946008 2 C s 315 4.151393 14 O s Vector 118 Occ=0.000000D+00 E= 5.293162D-01 MO Center= 2.3D-01, 6.2D-01, 7.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.666495 9 C s 43 -10.508858 2 C s 228 -9.524629 11 C s 72 9.400290 3 C s 224 7.800187 11 C s 97 7.622349 4 C s 68 -5.813494 3 C s 140 -4.801807 6 C s 39 -4.129394 2 C s 136 4.056375 6 C s Vector 119 Occ=0.000000D+00 E= 5.442213D-01 MO Center= 7.2D-01, 2.0D-01, 5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.352864 9 C s 140 -4.164137 6 C s 382 3.998685 18 H s 72 3.955852 3 C s 286 -3.584985 13 N s 14 -3.239293 1 O s 41 -2.561006 2 C py 68 -2.397960 3 C s 97 2.390925 4 C s 229 -2.318634 11 C px Vector 120 Occ=0.000000D+00 E= 5.519355D-01 MO Center= -9.4D-01, 9.1D-01, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 20.670375 6 C s 190 8.085919 9 C px 228 -7.881845 11 C s 97 7.681493 4 C s 136 -5.498009 6 C s 189 -5.371992 9 C s 231 4.753515 11 C pz 230 -4.079736 11 C py 43 -3.804675 2 C s 141 2.944448 6 C px Vector 121 Occ=0.000000D+00 E= 5.611750D-01 MO Center= -2.2D-01, 7.0D-01, 7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 14.480829 11 C s 43 12.493321 2 C s 140 -12.098489 6 C s 189 -11.382502 9 C s 72 -10.649723 3 C s 136 8.416399 6 C s 190 -7.235471 9 C px 39 6.650728 2 C s 191 6.146318 9 C py 286 6.132561 13 N s Vector 122 Occ=0.000000D+00 E= 5.638479D-01 MO Center= 2.8D-01, -9.2D-01, 5.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.103768 13 N s 97 -8.326567 4 C s 185 6.006994 9 C s 344 -5.230174 15 O s 282 4.943131 13 N s 73 3.875261 3 C px 104 3.873250 4 C pz 44 -3.783118 2 C px 362 -3.332628 16 H s 287 -3.113128 13 N px Vector 123 Occ=0.000000D+00 E= 5.642165D-01 MO Center= -2.6D-01, 7.4D-02, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.663395 4 C s 189 -11.609770 9 C s 43 8.220409 2 C s 228 8.078780 11 C s 286 -7.763517 13 N s 72 -6.484753 3 C s 140 6.311573 6 C s 68 -5.507160 3 C s 136 5.348941 6 C s 289 -4.005516 13 N pz Vector 124 Occ=0.000000D+00 E= 5.806470D-01 MO Center= -5.7D-02, 5.0D-01, 5.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 19.271520 9 C s 140 -17.294207 6 C s 72 10.512281 3 C s 43 -9.446722 2 C s 39 7.909997 2 C s 136 -7.636670 6 C s 228 -6.192495 11 C s 44 5.236453 2 C px 286 -4.943616 13 N s 68 -4.776500 3 C s Vector 125 Occ=0.000000D+00 E= 5.850957D-01 MO Center= 2.5D-01, 1.5D+00, 2.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 24.348585 6 C s 189 -16.529933 9 C s 72 -7.995463 3 C s 190 6.581871 9 C px 44 -6.289446 2 C px 382 5.373769 18 H s 231 5.248261 11 C pz 185 4.815052 9 C s 224 4.508858 11 C s 97 -4.333118 4 C s Vector 126 Occ=0.000000D+00 E= 5.891980D-01 MO Center= 2.7D-01, 2.3D-01, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 25.116083 9 C s 140 -19.919258 6 C s 72 15.103107 3 C s 224 -10.773990 11 C s 43 -9.611617 2 C s 286 -7.451073 13 N s 39 5.644526 2 C s 228 -5.430826 11 C s 344 5.318176 15 O s 45 5.200645 2 C py Vector 127 Occ=0.000000D+00 E= 6.125420D-01 MO Center= 1.2D-02, -6.8D-02, 5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -10.074704 9 C s 43 9.198922 2 C s 228 9.115924 11 C s 72 -6.627117 3 C s 287 -4.247654 13 N px 230 3.769086 11 C py 362 -3.691382 16 H s 73 -3.663350 3 C px 315 3.440785 14 O s 192 -3.378277 9 C pz Vector 128 Occ=0.000000D+00 E= 6.154252D-01 MO Center= -3.2D-01, 8.0D-01, 3.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.483643 2 C s 315 -3.273907 14 O s 287 3.202374 13 N px 344 2.791839 15 O s 185 -2.749677 9 C s 282 2.483846 13 N s 68 2.447643 3 C s 288 2.321493 13 N py 189 -2.214057 9 C s 229 1.817528 11 C px Vector 129 Occ=0.000000D+00 E= 6.301511D-01 MO Center= 4.7D-01, 5.1D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.302310 2 C s 228 -7.829167 11 C s 43 -7.062908 2 C s 229 6.799076 11 C px 68 -5.442168 3 C s 207 4.843149 10 H s 230 -4.694037 11 C py 362 3.913841 16 H s 192 3.800600 9 C pz 75 -3.628631 3 C pz Vector 130 Occ=0.000000D+00 E= 6.464786D-01 MO Center= -1.1D-01, 8.7D-01, 2.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.249119 9 C s 43 -10.209618 2 C s 228 -9.749521 11 C s 72 9.132505 3 C s 39 6.345163 2 C s 224 -6.270708 11 C s 68 -5.849012 3 C s 75 -4.794741 3 C pz 185 4.256877 9 C s 286 -3.863419 13 N s Vector 131 Occ=0.000000D+00 E= 6.526612D-01 MO Center= -1.0D-01, 2.2D-01, 3.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 15.920272 6 C s 189 -9.745319 9 C s 224 9.470242 11 C s 97 7.604713 4 C s 190 5.731970 9 C px 40 4.101899 2 C px 45 -3.899877 2 C py 39 -3.867040 2 C s 44 -3.769188 2 C px 68 3.747863 3 C s Vector 132 Occ=0.000000D+00 E= 6.603601D-01 MO Center= 3.1D-01, 1.2D+00, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 19.753807 9 C s 224 -15.463640 11 C s 43 -11.464886 2 C s 72 11.393586 3 C s 140 -10.227174 6 C s 228 -9.686711 11 C s 39 7.215403 2 C s 68 -6.983585 3 C s 73 5.234415 3 C px 257 5.139283 12 O s Vector 133 Occ=0.000000D+00 E= 6.622219D-01 MO Center= -9.6D-01, -1.1D+00, 9.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.108756 13 N s 75 -9.498007 3 C pz 104 8.850063 4 C pz 228 -8.530222 11 C s 73 7.543539 3 C px 74 7.449399 3 C py 43 -7.348353 2 C s 189 7.273419 9 C s 185 -6.493065 9 C s 102 -6.440691 4 C px Vector 134 Occ=0.000000D+00 E= 6.783485D-01 MO Center= -2.7D-01, 1.8D-01, 4.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 24.947296 6 C s 189 -14.706202 9 C s 224 -13.885219 11 C s 185 10.674610 9 C s 39 10.271657 2 C s 190 6.856720 9 C px 231 6.191807 11 C pz 97 5.905425 4 C s 45 -5.453223 2 C py 44 -5.223935 2 C px Vector 135 Occ=0.000000D+00 E= 6.862871D-01 MO Center= 4.5D-01, 4.8D-02, 8.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 13.172450 2 C s 68 -9.324193 3 C s 185 -8.069500 9 C s 286 -6.931569 13 N s 315 5.748860 14 O s 224 -5.487537 11 C s 136 4.610053 6 C s 102 4.438030 4 C px 226 3.817165 11 C py 287 -3.764740 13 N px Vector 136 Occ=0.000000D+00 E= 6.939879D-01 MO Center= -2.2D-01, 2.0D-01, 5.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 18.657419 6 C s 68 -11.160683 3 C s 97 10.072001 4 C s 228 -9.331372 11 C s 190 7.611757 9 C px 224 7.031925 11 C s 43 -5.613821 2 C s 231 5.117577 11 C pz 191 -4.484230 9 C py 136 -4.279993 6 C s Vector 137 Occ=0.000000D+00 E= 7.017793D-01 MO Center= -3.8D-01, 1.9D+00, -1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 12.916468 9 C pz 140 -10.923345 6 C s 143 -9.142257 6 C pz 208 6.880486 10 H s 207 6.546321 10 H s 189 6.312185 9 C s 43 -6.231898 2 C s 169 5.989785 8 H s 168 5.573377 8 H s 159 -5.444146 7 H s Vector 138 Occ=0.000000D+00 E= 7.043125D-01 MO Center= -1.1D-01, 5.3D-01, -5.4D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 5.055845 13 N s 192 -4.984593 9 C pz 225 -4.815741 11 C px 315 -4.827897 14 O s 75 4.751465 3 C pz 257 4.420234 12 O s 69 3.355675 3 C px 100 3.240100 4 C pz 287 3.135503 13 N px 143 3.112322 6 C pz Vector 139 Occ=0.000000D+00 E= 7.201123D-01 MO Center= -4.3D-01, 6.0D-01, 2.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.303510 9 C s 228 -13.305559 11 C s 43 -13.100999 2 C s 136 -9.954193 6 C s 72 9.136429 3 C s 97 -8.147251 4 C s 186 -5.201568 9 C px 75 -4.389274 3 C pz 230 -4.124976 11 C py 14 4.000363 1 O s Vector 140 Occ=0.000000D+00 E= 7.293168D-01 MO Center= -7.2D-01, -3.6D-01, -3.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 11.983891 13 N s 68 11.648957 3 C s 282 -9.646785 13 N s 140 9.578119 6 C s 97 -8.761429 4 C s 75 6.464108 3 C pz 190 5.808419 9 C px 136 -5.405770 6 C s 289 4.290880 13 N pz 143 -3.987788 6 C pz Vector 141 Occ=0.000000D+00 E= 7.517340D-01 MO Center= -5.8D-01, -2.5D-01, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -6.984258 6 C s 39 6.779460 2 C s 136 4.322572 6 C s 315 -3.950454 14 O s 68 -3.653335 3 C s 224 -3.575710 11 C s 191 3.092256 9 C py 190 -3.040579 9 C px 40 -2.983664 2 C px 143 2.892062 6 C pz Vector 142 Occ=0.000000D+00 E= 7.542650D-01 MO Center= -2.5D-01, 1.6D-01, 7.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.403206 9 C s 43 -10.852162 2 C s 228 -9.807238 11 C s 185 9.224861 9 C s 72 9.087082 3 C s 136 -8.841884 6 C s 39 -6.753464 2 C s 140 -6.159741 6 C s 226 -3.528493 11 C py 42 3.247196 2 C pz Vector 143 Occ=0.000000D+00 E= 7.691766D-01 MO Center= -2.7D-02, 2.2D-01, 4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.828627 4 C s 189 13.340913 9 C s 68 -10.663220 3 C s 72 8.529755 3 C s 43 -7.933299 2 C s 286 -6.843950 13 N s 228 -6.254709 11 C s 69 5.995719 3 C px 136 -5.920158 6 C s 140 -5.657588 6 C s Vector 144 Occ=0.000000D+00 E= 7.734865D-01 MO Center= 7.4D-02, -5.0D-01, 5.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.399297 4 C s 189 7.048710 9 C s 43 -6.591877 2 C s 68 -6.219747 3 C s 228 -6.070130 11 C s 39 -5.980433 2 C s 72 5.523945 3 C s 286 -4.582385 13 N s 282 -4.366199 13 N s 40 -3.228530 2 C px Vector 145 Occ=0.000000D+00 E= 7.862750D-01 MO Center= 6.5D-02, 1.8D-01, 5.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 8.798297 9 C s 97 8.561256 4 C s 140 -6.707088 6 C s 69 6.426322 3 C px 39 -5.933700 2 C s 72 5.791986 3 C s 40 5.285267 2 C px 43 -4.858632 2 C s 286 -4.827328 13 N s 70 3.797822 3 C py Vector 146 Occ=0.000000D+00 E= 8.194356D-01 MO Center= -2.2D-01, 1.8D-01, 7.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 6.530774 11 C s 41 -4.087217 2 C py 39 -3.561629 2 C s 226 -2.910036 11 C py 286 2.554725 13 N s 69 -2.267114 3 C px 42 2.057439 2 C pz 73 2.013523 3 C px 104 1.955382 4 C pz 140 1.900226 6 C s Vector 147 Occ=0.000000D+00 E= 8.322439D-01 MO Center= -5.0D-01, 1.3D-01, -3.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 7.742134 11 C s 226 -6.566841 11 C py 41 -6.525742 2 C py 140 -6.358503 6 C s 227 4.994924 11 C pz 69 -4.937918 3 C px 286 -4.847292 13 N s 39 -4.665583 2 C s 40 -4.681213 2 C px 189 3.595692 9 C s Vector 148 Occ=0.000000D+00 E= 8.583025D-01 MO Center= 5.9D-02, 3.1D-02, -6.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.001139 13 N s 228 -7.446988 11 C s 140 6.277287 6 C s 185 -5.625490 9 C s 68 5.585499 3 C s 43 -5.540321 2 C s 315 -4.537620 14 O s 190 4.258842 9 C px 231 4.057984 11 C pz 230 -3.759241 11 C py Vector 149 Occ=0.000000D+00 E= 8.724787D-01 MO Center= 1.9D-01, 4.2D-01, -2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 11.088770 11 C s 224 10.094554 11 C s 43 9.743407 2 C s 189 -9.648014 9 C s 97 -8.464397 4 C s 257 -8.010610 12 O s 72 -7.885682 3 C s 140 -6.072512 6 C s 68 4.981694 3 C s 230 4.894962 11 C py Vector 150 Occ=0.000000D+00 E= 8.858395D-01 MO Center= 4.1D-01, -4.4D-01, 5.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.083748 9 C s 282 6.105119 13 N s 228 5.755268 11 C s 43 5.367916 2 C s 189 -5.319551 9 C s 39 -5.148871 2 C s 97 -4.724825 4 C s 72 -4.673944 3 C s 225 4.127529 11 C px 230 3.934887 11 C py Vector 151 Occ=0.000000D+00 E= 8.929612D-01 MO Center= -1.1D-01, -2.9D-01, 5.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 15.686479 13 N s 189 13.369696 9 C s 140 -8.723948 6 C s 228 -8.032450 11 C s 43 -7.895440 2 C s 72 6.415769 3 C s 97 -5.981500 4 C s 315 -5.933520 14 O s 41 -5.622791 2 C py 192 4.735530 9 C pz Vector 152 Occ=0.000000D+00 E= 9.012604D-01 MO Center= 1.2D-01, 3.5D-01, 5.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.626686 3 C s 189 6.996765 9 C s 39 -6.731549 2 C s 97 -5.460768 4 C s 14 -5.235303 1 O s 72 5.227678 3 C s 224 5.103210 11 C s 43 -5.061424 2 C s 228 -4.693598 11 C s 282 3.702720 13 N s Vector 153 Occ=0.000000D+00 E= 9.123914D-01 MO Center= -4.1D-01, 2.9D-01, 1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 7.643935 11 C s 286 5.537789 13 N s 136 5.179852 6 C s 188 -4.403045 9 C pz 140 3.875703 6 C s 257 -3.383138 12 O s 41 -3.328964 2 C py 185 -2.733285 9 C s 207 -2.592890 10 H s 14 -2.533753 1 O s Vector 154 Occ=0.000000D+00 E= 9.232947D-01 MO Center= 1.4D-01, 5.5D-01, -8.9D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.855778 3 C s 226 8.078931 11 C py 40 7.713339 2 C px 228 -6.622116 11 C s 185 -6.470068 9 C s 227 -6.114093 11 C pz 43 -5.710411 2 C s 41 5.544247 2 C py 39 5.090957 2 C s 189 4.913453 9 C s Vector 155 Occ=0.000000D+00 E= 9.346949D-01 MO Center= -2.4D-01, -2.1D-01, -1.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.918673 9 C s 140 -10.145575 6 C s 72 8.827025 3 C s 286 -7.439475 13 N s 43 -7.109987 2 C s 97 -6.816731 4 C s 224 6.162535 11 C s 315 5.966548 14 O s 69 -4.972722 3 C px 228 -4.805919 11 C s Vector 156 Occ=0.000000D+00 E= 9.690258D-01 MO Center= -3.5D-02, 2.5D-01, 3.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 4.738833 6 C s 40 -3.775961 2 C px 185 -3.718058 9 C s 68 -3.633999 3 C s 39 3.535894 2 C s 224 2.948208 11 C s 140 2.842361 6 C s 189 -2.645403 9 C s 41 -2.289430 2 C py 75 2.174636 3 C pz Vector 157 Occ=0.000000D+00 E= 9.830705D-01 MO Center= 4.4D-01, 3.2D-01, 5.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.828122 2 C s 97 8.489343 4 C s 140 7.230749 6 C s 71 5.811895 3 C pz 189 -5.789846 9 C s 224 -5.410264 11 C s 282 -4.819507 13 N s 226 4.752000 11 C py 42 -4.126202 2 C pz 41 3.816033 2 C py Vector 158 Occ=0.000000D+00 E= 9.876205D-01 MO Center= 1.1D-01, 5.6D-01, 3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.316616 9 C s 39 -11.896406 2 C s 43 -11.189705 2 C s 72 10.372296 3 C s 228 -9.532477 11 C s 140 -7.721473 6 C s 185 -4.335252 9 C s 45 4.151387 2 C py 192 3.357915 9 C pz 230 -3.293172 11 C py Vector 159 Occ=0.000000D+00 E= 1.007270D+00 MO Center= 4.3D-01, 1.4D-01, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 13.657629 6 C s 185 -6.506138 9 C s 68 6.236910 3 C s 228 -6.189447 11 C s 190 5.058870 9 C px 225 -4.566671 11 C px 40 4.488537 2 C px 14 -4.080225 1 O s 230 -4.086063 11 C py 227 -3.919221 11 C pz Vector 160 Occ=0.000000D+00 E= 1.018593D+00 MO Center= -2.2D-01, 5.3D-01, -6.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 8.923730 9 C s 286 -6.710777 13 N s 68 -6.125501 3 C s 315 5.687437 14 O s 40 -4.945687 2 C px 39 -4.793274 2 C s 140 4.672847 6 C s 226 -3.829965 11 C py 41 -3.685342 2 C py 227 2.918253 11 C pz Vector 161 Occ=0.000000D+00 E= 1.025068D+00 MO Center= -3.1D-01, 2.4D-01, 4.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.777490 6 C s 228 -4.921530 11 C s 226 -4.671134 11 C py 10 3.702773 1 O s 230 -3.672813 11 C py 257 3.495300 12 O s 41 -3.389208 2 C py 190 3.320478 9 C px 43 -3.020851 2 C s 231 3.024583 11 C pz Vector 162 Occ=0.000000D+00 E= 1.041413D+00 MO Center= 1.2D-01, -2.7D-01, -6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.436987 11 C s 43 7.691810 2 C s 257 -6.975367 12 O s 185 5.767961 9 C s 39 5.183133 2 C s 344 -4.904882 15 O s 230 4.793189 11 C py 189 -4.718249 9 C s 225 4.082211 11 C px 140 -3.909885 6 C s Vector 163 Occ=0.000000D+00 E= 1.051182D+00 MO Center= 1.3D-01, -3.0D-01, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.916705 3 C s 40 9.341757 2 C px 189 -7.404464 9 C s 140 6.900738 6 C s 286 6.916660 13 N s 225 -5.757392 11 C px 72 -5.618938 3 C s 185 -5.584773 9 C s 69 5.136549 3 C px 41 4.908109 2 C py Vector 164 Occ=0.000000D+00 E= 1.066965D+00 MO Center= -2.9D-01, -1.7D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.051199 3 C s 228 4.991498 11 C s 257 -4.989756 12 O s 41 4.697733 2 C py 189 -4.562391 9 C s 282 -4.291492 13 N s 43 3.848683 2 C s 72 -3.584762 3 C s 185 -3.323083 9 C s 230 3.251189 11 C py Vector 165 Occ=0.000000D+00 E= 1.075460D+00 MO Center= -3.6D-01, -2.6D-01, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 9.083291 6 C s 189 -5.986923 9 C s 253 -5.294018 12 O s 257 4.861039 12 O s 286 -4.033003 13 N s 315 3.904979 14 O s 190 3.777177 9 C px 230 -3.668803 11 C py 97 -3.124842 4 C s 228 -2.813031 11 C s Vector 166 Occ=0.000000D+00 E= 1.077488D+00 MO Center= -5.6D-01, -4.1D-01, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.669086 3 C s 140 7.234966 6 C s 344 -6.206810 15 O s 257 4.835379 12 O s 286 3.940868 13 N s 40 3.639772 2 C px 190 2.992323 9 C px 189 -2.939413 9 C s 253 -2.952254 12 O s 224 -2.930459 11 C s Vector 167 Occ=0.000000D+00 E= 1.080252D+00 MO Center= -1.7D-01, -3.3D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -6.386046 15 O s 286 6.308468 13 N s 97 4.489916 4 C s 315 -4.475317 14 O s 136 -3.688718 6 C s 257 -3.095657 12 O s 46 -2.867351 2 C pz 44 -2.661259 2 C px 226 2.528306 11 C py 311 2.476710 14 O s Vector 168 Occ=0.000000D+00 E= 1.095879D+00 MO Center= 8.9D-02, -1.2D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 10.749806 6 C s 229 5.809831 11 C px 228 -5.494649 11 C s 39 -5.453402 2 C s 136 5.368168 6 C s 224 5.140871 11 C s 185 -4.607407 9 C s 315 4.629817 14 O s 43 -4.489739 2 C s 231 4.408640 11 C pz Vector 169 Occ=0.000000D+00 E= 1.108043D+00 MO Center= 3.2D-01, 4.7D-04, 9.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -10.811964 3 C s 39 10.658070 2 C s 189 4.426645 9 C s 40 -4.356430 2 C px 315 4.119561 14 O s 311 3.625183 14 O s 283 -3.361253 13 N px 282 -3.332683 13 N s 72 2.981032 3 C s 286 -2.566484 13 N s Vector 170 Occ=0.000000D+00 E= 1.112063D+00 MO Center= 3.6D-01, 2.5D-01, 6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.950853 1 O s 286 3.567881 13 N s 14 -3.302538 1 O s 344 -3.074134 15 O s 68 -2.999593 3 C s 257 2.946559 12 O s 224 -2.845576 11 C s 228 -2.395250 11 C s 282 2.280086 13 N s 231 2.231200 11 C pz Vector 171 Occ=0.000000D+00 E= 1.123637D+00 MO Center= 1.1D-01, -1.7D-01, 3.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 8.714898 13 N s 68 -6.972270 3 C s 344 -6.744258 15 O s 228 -5.642294 11 C s 43 -5.014127 2 C s 282 4.950682 13 N s 185 4.479651 9 C s 189 4.400575 9 C s 229 4.093570 11 C px 224 -3.330104 11 C s Vector 172 Occ=0.000000D+00 E= 1.126807D+00 MO Center= -4.7D-01, 4.7D-01, -5.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -7.381257 15 O s 286 7.074799 13 N s 39 5.943065 2 C s 224 4.853693 11 C s 68 -4.748686 3 C s 69 -4.031540 3 C px 287 -3.744560 13 N px 40 -3.670560 2 C px 136 3.236496 6 C s 41 -3.194777 2 C py Vector 173 Occ=0.000000D+00 E= 1.129628D+00 MO Center= 4.8D-01, 2.7D-01, 4.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.010556 9 C s 43 -10.981024 2 C s 228 -10.924717 11 C s 72 10.331320 3 C s 185 -5.959176 9 C s 68 -5.816433 3 C s 44 4.494846 2 C px 230 -4.354948 11 C py 282 -3.947933 13 N s 39 3.570723 2 C s Vector 174 Occ=0.000000D+00 E= 1.145637D+00 MO Center= -1.5D-01, -5.6D-02, -1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -7.026673 13 N s 140 6.818986 6 C s 344 6.694999 15 O s 311 -6.237086 14 O s 228 -5.955516 11 C s 43 -5.746545 2 C s 224 5.028356 11 C s 72 4.654744 3 C s 282 4.576207 13 N s 283 4.252680 13 N px Vector 175 Occ=0.000000D+00 E= 1.151030D+00 MO Center= 1.5D-01, 5.7D-03, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 14.845625 9 C s 43 -11.166194 2 C s 228 -10.993272 11 C s 72 10.152635 3 C s 344 -8.690172 15 O s 39 -7.349806 2 C s 286 6.106686 13 N s 287 -5.593270 13 N px 185 -4.892877 9 C s 73 4.722972 3 C px Vector 176 Occ=0.000000D+00 E= 1.161271D+00 MO Center= 4.2D-01, 4.1D-02, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.754516 9 C s 43 -12.574625 2 C s 72 11.612800 3 C s 228 -11.466756 11 C s 224 -9.175138 11 C s 140 -7.691745 6 C s 68 -5.263891 3 C s 315 -4.995980 14 O s 39 4.704598 2 C s 344 4.674822 15 O s Vector 177 Occ=0.000000D+00 E= 1.176524D+00 MO Center= -2.3D-01, -7.4D-01, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 5.923524 6 C s 315 -5.651089 14 O s 228 -3.917399 11 C s 97 3.763906 4 C s 286 3.556007 13 N s 282 3.434087 13 N s 136 2.874072 6 C s 43 -2.750039 2 C s 289 -2.419117 13 N pz 68 -2.259837 3 C s Vector 178 Occ=0.000000D+00 E= 1.190527D+00 MO Center= 6.9D-01, 3.6D-01, 1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 13.533715 11 C s 43 12.596039 2 C s 189 -12.132804 9 C s 72 -9.160128 3 C s 224 -8.045205 11 C s 286 -7.029438 13 N s 229 -5.244379 11 C px 231 -4.750774 11 C pz 230 4.097014 11 C py 10 3.981581 1 O s Vector 179 Occ=0.000000D+00 E= 1.194036D+00 MO Center= -1.1D-01, -1.7D-01, -3.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.865193 3 C s 40 6.907003 2 C px 344 -6.808965 15 O s 224 -6.744360 11 C s 10 -4.410316 1 O s 253 4.343000 12 O s 225 -3.955449 11 C px 287 -3.742407 13 N px 140 -3.593668 6 C s 315 3.586221 14 O s Vector 180 Occ=0.000000D+00 E= 1.201572D+00 MO Center= 5.9D-02, -2.8D-01, 2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 8.820244 14 O s 224 7.916040 11 C s 286 -7.886148 13 N s 41 -6.753023 2 C py 69 -5.718911 3 C px 140 -5.137904 6 C s 42 4.638588 2 C pz 189 4.500743 9 C s 287 -4.403492 13 N px 10 -4.065866 1 O s Vector 181 Occ=0.000000D+00 E= 1.214403D+00 MO Center= 6.3D-04, 7.2D-01, -3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 8.886898 14 O s 189 -7.452462 9 C s 228 6.563873 11 C s 286 -5.966954 13 N s 43 5.574490 2 C s 72 -4.790810 3 C s 68 -4.561891 3 C s 186 4.407534 9 C px 287 -4.293306 13 N px 97 3.929863 4 C s Vector 182 Occ=0.000000D+00 E= 1.223040D+00 MO Center= 2.7D-01, 1.8D-01, -1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.620070 13 N s 315 -9.465662 14 O s 68 -6.098007 3 C s 185 5.795773 9 C s 311 5.626365 14 O s 41 -4.098244 2 C py 226 -3.754871 11 C py 40 -3.653789 2 C px 227 3.658500 11 C pz 44 -3.346918 2 C px Vector 183 Occ=0.000000D+00 E= 1.237571D+00 MO Center= -6.2D-01, -2.8D-01, -3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 11.717770 15 O s 224 8.518709 11 C s 287 7.635214 13 N px 140 7.525280 6 C s 225 -7.061657 11 C px 315 -6.776931 14 O s 185 -6.478538 9 C s 189 -5.919671 9 C s 340 -5.463941 15 O s 286 -5.208358 13 N s Vector 184 Occ=0.000000D+00 E= 1.247324D+00 MO Center= -1.2D-01, 2.0D-02, -3.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.913449 9 C s 315 -11.826096 14 O s 43 -9.426409 2 C s 72 8.945729 3 C s 228 -8.444299 11 C s 344 7.163350 15 O s 287 7.117285 13 N px 311 6.129338 14 O s 140 -6.009472 6 C s 97 -5.075952 4 C s Vector 185 Occ=0.000000D+00 E= 1.259992D+00 MO Center= -1.3D-01, -2.6D-01, 1.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.176222 3 C s 39 -8.095978 2 C s 189 7.910517 9 C s 97 -7.015727 4 C s 253 6.523261 12 O s 43 -5.653538 2 C s 72 5.495614 3 C s 228 -5.137639 11 C s 69 -4.829906 3 C px 340 -4.514417 15 O s Vector 186 Occ=0.000000D+00 E= 1.275935D+00 MO Center= 2.4D-02, 2.1D-02, 3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.825117 2 C s 68 -8.514814 3 C s 224 -4.889567 11 C s 69 -4.864768 3 C px 189 -4.372104 9 C s 140 3.604374 6 C s 70 -3.434406 3 C py 229 3.400999 11 C px 311 3.234306 14 O s 344 3.185230 15 O s Vector 187 Occ=0.000000D+00 E= 1.288595D+00 MO Center= -2.8D-01, 3.1D-01, 2.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.000368 3 C s 97 -7.294514 4 C s 189 -6.964474 9 C s 39 6.085955 2 C s 43 5.393066 2 C s 344 4.962069 15 O s 228 4.819737 11 C s 72 -3.897871 3 C s 98 -3.603006 4 C px 140 3.522784 6 C s Vector 188 Occ=0.000000D+00 E= 1.308367D+00 MO Center= 5.0D-02, 1.8D-01, 9.6D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.855395 9 C s 72 6.886775 3 C s 140 -6.824955 6 C s 286 -6.413559 13 N s 224 -6.145769 11 C s 253 5.999006 12 O s 43 -5.755414 2 C s 136 -5.644855 6 C s 69 4.863604 3 C px 40 4.504185 2 C px Vector 189 Occ=0.000000D+00 E= 1.312016D+00 MO Center= -8.1D-01, 6.2D-02, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.201466 2 C s 286 10.561564 13 N s 97 -10.402953 4 C s 340 9.739213 15 O s 344 -9.614688 15 O s 140 6.672068 6 C s 69 -6.393405 3 C px 283 6.142156 13 N px 311 -5.564353 14 O s 98 -4.972919 4 C px Vector 190 Occ=0.000000D+00 E= 1.322901D+00 MO Center= 2.9D-01, 1.9D-02, 3.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 8.312642 9 C s 140 7.396140 6 C s 97 -6.848501 4 C s 68 6.790663 3 C s 189 -6.286944 9 C s 136 -5.509810 6 C s 72 -3.177699 3 C s 43 3.131539 2 C s 188 3.130421 9 C pz 98 -3.060264 4 C px Vector 191 Occ=0.000000D+00 E= 1.330784D+00 MO Center= 1.7D-01, 3.7D-01, 6.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.313801 3 C s 140 9.372414 6 C s 189 -7.825487 9 C s 39 7.015565 2 C s 226 6.141112 11 C py 253 -6.131827 12 O s 344 5.720588 15 O s 41 5.498744 2 C py 340 -4.971756 15 O s 225 4.676422 11 C px Vector 192 Occ=0.000000D+00 E= 1.346318D+00 MO Center= 2.0D-01, 4.1D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -12.906048 11 C s 189 12.828221 9 C s 68 8.469325 3 C s 72 7.882653 3 C s 140 -7.824613 6 C s 43 -6.214889 2 C s 97 5.849392 4 C s 286 -4.885537 13 N s 228 -4.741038 11 C s 44 4.594047 2 C px Vector 193 Occ=0.000000D+00 E= 1.364815D+00 MO Center= -4.8D-01, -7.9D-02, 6.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.945806 11 C s 41 -5.610029 2 C py 140 5.337182 6 C s 69 -5.217656 3 C px 282 -5.120326 13 N s 340 4.087721 15 O s 40 -3.637762 2 C px 97 -3.436342 4 C s 42 3.019235 2 C pz 344 -2.904609 15 O s Vector 194 Occ=0.000000D+00 E= 1.371055D+00 MO Center= -7.3D-01, -4.1D-01, -3.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.562410 9 C s 72 7.233762 3 C s 97 6.850250 4 C s 185 -6.652047 9 C s 43 -6.569632 2 C s 228 -6.353045 11 C s 136 -5.275859 6 C s 286 -4.569903 13 N s 93 -4.160928 4 C s 39 4.021296 2 C s Vector 195 Occ=0.000000D+00 E= 1.376379D+00 MO Center= -1.4D-01, 3.0D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 19.293395 11 C s 39 -9.420592 2 C s 185 -8.620027 9 C s 225 -6.626353 11 C px 68 6.319738 3 C s 220 -4.654864 11 C s 253 4.515570 12 O s 136 -4.205220 6 C s 40 4.123450 2 C px 140 4.124837 6 C s Vector 196 Occ=0.000000D+00 E= 1.389180D+00 MO Center= -2.9D-01, 4.8D-01, 2.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 15.444470 6 C s 68 7.321566 3 C s 185 -6.656777 9 C s 224 -6.127265 11 C s 39 -5.926956 2 C s 97 5.676745 4 C s 228 5.409992 11 C s 40 5.357909 2 C px 186 5.350763 9 C px 69 5.108106 3 C px Vector 197 Occ=0.000000D+00 E= 1.403942D+00 MO Center= 4.8D-01, -1.6D-01, 4.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.251530 2 C s 136 8.039852 6 C s 189 -7.928528 9 C s 68 -7.861614 3 C s 224 -6.916207 11 C s 97 6.442244 4 C s 228 5.654929 11 C s 43 5.578393 2 C s 286 -5.302265 13 N s 72 -4.700619 3 C s Vector 198 Occ=0.000000D+00 E= 1.411084D+00 MO Center= 2.9D-02, 2.5D-02, 4.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -14.042118 4 C s 39 13.733993 2 C s 286 7.932394 13 N s 140 -7.205151 6 C s 224 -6.824606 11 C s 69 -5.612416 3 C px 10 4.504577 1 O s 344 -4.214402 15 O s 40 -4.098354 2 C px 70 -3.868553 3 C py Vector 199 Occ=0.000000D+00 E= 1.433988D+00 MO Center= 1.7D-01, 2.7D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 15.705850 11 C s 39 -14.013520 2 C s 68 8.138862 3 C s 97 -7.820543 4 C s 286 7.778192 13 N s 136 -5.223820 6 C s 226 -5.237768 11 C py 189 -4.802080 9 C s 72 -4.453065 3 C s 140 3.929020 6 C s Vector 200 Occ=0.000000D+00 E= 1.439526D+00 MO Center= 4.1D-01, 6.0D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 9.103468 6 C s 39 -7.425130 2 C s 185 7.150901 9 C s 68 6.462691 3 C s 224 5.966188 11 C s 228 -5.374578 11 C s 136 -5.105946 6 C s 43 -3.642908 2 C s 229 3.507169 11 C px 190 3.297588 9 C px Vector 201 Occ=0.000000D+00 E= 1.443953D+00 MO Center= -4.0D-01, 7.0D-01, 3.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.616830 3 C s 39 -12.661280 2 C s 189 -6.183628 9 C s 97 -6.143833 4 C s 224 4.497036 11 C s 72 -4.404477 3 C s 140 3.804685 6 C s 43 3.749506 2 C s 64 -3.162858 3 C s 35 3.090119 2 C s Vector 202 Occ=0.000000D+00 E= 1.472983D+00 MO Center= -3.8D-01, 6.5D-01, 4.9D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.024145 9 C s 136 -9.613714 6 C s 97 8.726176 4 C s 224 -6.754391 11 C s 40 4.791687 2 C px 189 -4.299168 9 C s 10 -4.246873 1 O s 181 -4.259464 9 C s 282 -4.229672 13 N s 140 4.183814 6 C s Vector 203 Occ=0.000000D+00 E= 1.484076D+00 MO Center= -4.1D-01, 1.6D-01, 7.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.748772 4 C s 224 10.757878 11 C s 68 -8.826304 3 C s 39 -6.803965 2 C s 136 -6.331719 6 C s 69 5.986660 3 C px 98 5.738041 4 C px 225 -4.505526 11 C px 282 -4.297991 13 N s 40 4.266609 2 C px Vector 204 Occ=0.000000D+00 E= 1.492160D+00 MO Center= 3.0D-01, 1.1D+00, 1.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 13.926248 9 C s 224 -9.047932 11 C s 39 8.407887 2 C s 189 -7.067339 9 C s 140 6.192774 6 C s 136 -5.719137 6 C s 225 5.066181 11 C px 10 3.897513 1 O s 253 -3.768759 12 O s 72 -3.729680 3 C s Vector 205 Occ=0.000000D+00 E= 1.503006D+00 MO Center= -4.8D-01, 9.0D-01, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.101872 9 C s 72 7.050347 3 C s 43 -6.753630 2 C s 228 -5.957537 11 C s 39 5.608711 2 C s 224 -5.138525 11 C s 140 -5.086681 6 C s 136 -4.930181 6 C s 68 -4.319467 3 C s 226 3.157627 11 C py Vector 206 Occ=0.000000D+00 E= 1.506993D+00 MO Center= -4.2D-01, 3.3D-01, 4.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -10.557906 4 C s 39 10.171827 2 C s 224 -7.775317 11 C s 189 7.272988 9 C s 40 -4.257798 2 C px 143 4.068961 6 C pz 69 -4.040176 3 C px 140 -3.960651 6 C s 136 -3.418173 6 C s 68 -3.348158 3 C s Vector 207 Occ=0.000000D+00 E= 1.527654D+00 MO Center= -7.3D-01, -1.4D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 8.814418 6 C s 97 7.500977 4 C s 68 -7.133171 3 C s 185 5.818126 9 C s 228 -4.763428 11 C s 102 -3.859622 4 C px 224 -3.854626 11 C s 119 -3.497991 5 H s 39 3.362736 2 C s 41 -3.372846 2 C py Vector 208 Occ=0.000000D+00 E= 1.546726D+00 MO Center= -9.6D-01, 1.5D+00, -9.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 9.206811 9 C s 136 -8.179430 6 C s 39 7.729871 2 C s 140 -4.325144 6 C s 224 -4.061633 11 C s 158 2.904490 7 H s 157 2.431849 7 H s 40 -2.414942 2 C px 282 -2.369460 13 N s 35 -2.312011 2 C s Vector 209 Occ=0.000000D+00 E= 1.553834D+00 MO Center= -3.2D-01, -4.8D-01, 1.0D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.127903 3 C s 97 -8.078761 4 C s 228 7.491829 11 C s 43 7.015404 2 C s 189 -6.462105 9 C s 136 6.413003 6 C s 75 6.083019 3 C pz 372 -5.150581 17 H s 225 4.491123 11 C px 74 -3.783856 3 C py Vector 210 Occ=0.000000D+00 E= 1.567357D+00 MO Center= 1.2D-01, 1.4D+00, -4.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.706456 9 C s 207 -6.350750 10 H s 192 -5.594297 9 C pz 189 4.445359 9 C s 140 4.330677 6 C s 136 -3.900185 6 C s 39 3.750395 2 C s 97 3.758169 4 C s 208 -3.618595 10 H s 286 -3.551055 13 N s Vector 211 Occ=0.000000D+00 E= 1.586070D+00 MO Center= -5.7D-01, -7.2D-01, -7.8D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.531349 9 C s 68 -8.793324 3 C s 43 -6.668466 2 C s 72 5.800468 3 C s 228 -5.581599 11 C s 140 -4.715400 6 C s 224 -4.678329 11 C s 75 -4.634179 3 C pz 282 4.115774 13 N s 97 4.044205 4 C s Vector 212 Occ=0.000000D+00 E= 1.601081D+00 MO Center= 2.5D-01, 4.6D-01, 2.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 5.187447 6 C s 185 -3.521608 9 C s 39 3.264647 2 C s 241 2.674636 11 C dyy 282 -2.644086 13 N s 188 -2.355647 9 C pz 192 -1.900425 9 C pz 257 1.882977 12 O s 69 -1.866487 3 C px 100 -1.864801 4 C pz Vector 213 Occ=0.000000D+00 E= 1.610532D+00 MO Center= 1.6D-01, 7.4D-01, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.594344 3 C s 189 -10.875520 9 C s 40 9.220146 2 C px 185 -8.808220 9 C s 140 7.319882 6 C s 72 -6.867436 3 C s 225 -6.707208 11 C px 226 6.499326 11 C py 41 6.421810 2 C py 43 6.395696 2 C s Vector 214 Occ=0.000000D+00 E= 1.648020D+00 MO Center= -6.3D-02, 1.5D-01, -7.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.407383 9 C s 39 -9.552753 2 C s 97 -8.710885 4 C s 136 -8.023411 6 C s 68 6.893769 3 C s 224 -6.780491 11 C s 282 6.659237 13 N s 189 5.237289 9 C s 315 4.217169 14 O s 140 -4.008798 6 C s Vector 215 Occ=0.000000D+00 E= 1.680018D+00 MO Center= 1.8D-01, 1.8D-01, 1.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.279071 9 C s 189 -8.089731 9 C s 140 5.709315 6 C s 68 -4.179127 3 C s 41 -4.135859 2 C py 72 -4.108000 3 C s 43 3.996478 2 C s 226 -3.834527 11 C py 40 -2.999409 2 C px 228 2.920232 11 C s Vector 216 Occ=0.000000D+00 E= 1.707785D+00 MO Center= -3.3D-01, -2.5D-01, -4.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.076897 13 N s 100 6.667859 4 C pz 285 6.589637 13 N pz 39 -4.689973 2 C s 69 4.186444 3 C px 97 -4.162109 4 C s 40 3.442413 2 C px 140 2.690467 6 C s 70 2.472091 3 C py 315 2.237425 14 O s Vector 217 Occ=0.000000D+00 E= 1.741927D+00 MO Center= 4.3D-01, -1.8D-02, 2.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -9.780305 9 C s 39 9.727755 2 C s 140 7.579058 6 C s 224 -5.249226 11 C s 72 -5.159879 3 C s 43 5.022425 2 C s 185 -4.862621 9 C s 136 4.324602 6 C s 228 3.458426 11 C s 97 3.367553 4 C s Vector 218 Occ=0.000000D+00 E= 1.772313D+00 MO Center= -1.3D-01, -2.7D-01, -4.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.742590 9 C s 136 -5.113153 6 C s 189 -4.571856 9 C s 181 -3.500332 9 C s 43 3.310257 2 C s 72 -3.195475 3 C s 140 3.196276 6 C s 68 3.067596 3 C s 204 -2.713890 9 C dzz 228 2.591192 11 C s Vector 219 Occ=0.000000D+00 E= 1.805200D+00 MO Center= -2.8D-01, -5.1D-01, -1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 5.261895 2 C px 69 5.284948 3 C px 100 4.227038 4 C pz 68 3.928697 3 C s 97 3.679077 4 C s 283 -3.694072 13 N px 39 -3.575225 2 C s 41 3.206361 2 C py 70 2.953627 3 C py 311 2.845910 14 O s Vector 220 Occ=0.000000D+00 E= 1.826091D+00 MO Center= -4.5D-01, -2.6D-01, -6.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.881317 2 C s 283 4.219261 13 N px 311 -3.102637 14 O s 206 -3.006400 10 H s 315 -2.931971 14 O s 340 2.878642 15 O s 157 2.801233 7 H s 286 2.611404 13 N s 97 -2.527467 4 C s 204 2.442346 9 C dzz Vector 221 Occ=0.000000D+00 E= 1.847427D+00 MO Center= 1.6D-01, -3.6D-01, 2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.476610 9 C s 224 -4.905062 11 C s 181 -3.915047 9 C s 286 3.869367 13 N s 68 -3.764320 3 C s 97 3.618364 4 C s 220 3.609128 11 C s 241 3.199260 11 C dyy 35 -3.152665 2 C s 238 2.959435 11 C dxx Vector 222 Occ=0.000000D+00 E= 1.857340D+00 MO Center= -2.7D-01, -1.5D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 4.219079 11 C s 282 4.029019 13 N s 157 3.296633 7 H s 206 -3.308943 10 H s 286 -2.814423 13 N s 204 2.783514 9 C dzz 201 -2.578123 9 C dxz 185 -2.483709 9 C s 151 2.441539 6 C dxy 152 -2.447375 6 C dxz Vector 223 Occ=0.000000D+00 E= 1.892114D+00 MO Center= -5.9D-01, -4.7D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 8.263353 13 N s 185 4.533430 9 C s 97 3.949598 4 C s 68 -3.602683 3 C s 225 3.128977 11 C px 189 -2.956955 9 C s 111 -2.865970 4 C dxx 40 -2.720570 2 C px 206 -2.668761 10 H s 238 -2.403445 11 C dxx Vector 224 Occ=0.000000D+00 E= 1.908518D+00 MO Center= 4.0D-01, 2.2D-01, 3.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.723945 9 C s 282 -6.492209 13 N s 140 5.549147 6 C s 40 -4.029962 2 C px 225 3.791971 11 C px 227 3.689263 11 C pz 201 -3.357989 9 C dxz 226 -3.349490 11 C py 41 -3.252029 2 C py 286 2.990393 13 N s Vector 225 Occ=0.000000D+00 E= 1.922321D+00 MO Center= 9.1D-03, -3.8D-02, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 6.815200 13 N s 140 5.138500 6 C s 224 3.417317 11 C s 185 -2.712793 9 C s 189 -2.658435 9 C s 155 2.076675 6 C dzz 157 -1.993225 7 H s 278 -1.971265 13 N s 10 1.694713 1 O s 132 1.696551 6 C s Vector 226 Occ=0.000000D+00 E= 1.949092D+00 MO Center= 3.2D-01, -4.5D-01, 5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 9.724908 13 N s 40 5.298526 2 C px 185 -5.165061 9 C s 64 4.543737 3 C s 116 -4.409059 4 C dzz 82 4.306459 3 C dxx 93 -4.186667 4 C s 286 -4.034628 13 N s 72 3.916061 3 C s 68 3.775257 3 C s Vector 227 Occ=0.000000D+00 E= 1.993286D+00 MO Center= -1.6D-01, 1.4D+00, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.961639 6 C dzz 132 6.583576 6 C s 167 -6.174799 8 H s 282 5.785501 13 N s 140 5.482994 6 C s 189 -4.820057 9 C s 181 -4.592489 9 C s 199 -4.597454 9 C dxx 200 4.115507 9 C dxy 204 -4.046205 9 C dzz Vector 228 Occ=0.000000D+00 E= 2.019217D+00 MO Center= 4.4D-01, 1.1D-01, 4.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 4.133515 10 H s 204 -3.837421 9 C dzz 97 3.488705 4 C s 157 -3.065844 7 H s 40 3.028602 2 C px 87 2.854374 3 C dzz 39 -2.774666 2 C s 69 2.755462 3 C px 152 2.638687 6 C dxz 118 2.502747 5 H s Vector 229 Occ=0.000000D+00 E= 2.051599D+00 MO Center= 3.1D-01, -1.5D-01, 4.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.334358 9 C s 228 -4.654950 11 C s 43 -4.586656 2 C s 72 4.410166 3 C s 83 3.591592 3 C dxy 116 -3.521147 4 C dzz 185 -3.468198 9 C s 286 -3.168364 13 N s 206 2.689362 10 H s 82 2.433394 3 C dxx Vector 230 Occ=0.000000D+00 E= 2.088278D+00 MO Center= -1.0D+00, -7.7D-01, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -5.238191 11 C s 185 4.914739 9 C s 140 -3.240786 6 C s 189 2.956434 9 C s 39 2.289613 2 C s 225 2.179476 11 C px 187 -1.981922 9 C py 186 1.971489 9 C px 10 1.784381 1 O s 286 -1.782235 13 N s Vector 231 Occ=0.000000D+00 E= 2.126767D+00 MO Center= 3.1D-01, 2.6D-02, 4.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.346593 11 C s 54 5.126854 2 C dxy 82 -4.276524 3 C dxx 35 3.806953 2 C s 55 -3.704670 2 C dxz 185 -3.233346 9 C s 239 3.165506 11 C dxy 41 -2.871949 2 C py 242 2.808731 11 C dyz 56 2.760325 2 C dyy Vector 232 Occ=0.000000D+00 E= 2.169930D+00 MO Center= 1.2D+00, 1.5D-01, 7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.700692 9 C s 39 -3.046001 2 C s 41 -2.653905 2 C py 204 -2.382016 9 C dzz 206 2.331036 10 H s 181 -2.026756 9 C s 224 1.932508 11 C s 97 -1.905008 4 C s 240 -1.842039 11 C dxz 226 -1.754351 11 C py Vector 233 Occ=0.000000D+00 E= 2.213395D+00 MO Center= 1.5D+00, -6.6D-02, 1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.712236 1 O s 68 4.590229 3 C s 361 -4.381177 16 H s 97 -3.228343 4 C s 224 -3.204734 11 C s 12 -3.031619 1 O py 57 2.675693 2 C dyz 253 2.621186 12 O s 84 1.992547 3 C dxz 282 1.863424 13 N s Vector 234 Occ=0.000000D+00 E= 2.243159D+00 MO Center= -1.1D+00, -9.4D-01, -9.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.392299 13 N s 296 -3.436544 13 N dxx 286 3.153011 13 N s 315 -3.142474 14 O s 301 -2.752355 13 N dzz 278 -2.236424 13 N s 93 1.943222 4 C s 185 -1.911928 9 C s 68 1.710327 3 C s 224 1.646023 11 C s Vector 235 Occ=0.000000D+00 E= 2.278366D+00 MO Center= -2.2D-01, -6.1D-01, -3.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 3.350214 13 N s 282 2.827671 13 N s 140 -2.753816 6 C s 10 2.342394 1 O s 253 2.225922 12 O s 39 -2.064019 2 C s 344 -2.040898 15 O s 112 1.941070 4 C dxy 93 1.900248 4 C s 297 -1.873138 13 N dxy Vector 236 Occ=0.000000D+00 E= 2.286360D+00 MO Center= 1.2D+00, -3.4D-01, 8.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.930657 9 C s 361 -5.637603 16 H s 228 -5.372924 11 C s 43 -4.952607 2 C s 253 -4.860343 12 O s 72 4.293178 3 C s 68 3.754270 3 C s 12 -3.660809 1 O py 97 -2.896190 4 C s 39 2.639230 2 C s Vector 237 Occ=0.000000D+00 E= 2.336513D+00 MO Center= 1.7D+00, 1.0D+00, 1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 -7.404819 18 H s 253 6.860498 12 O s 189 -5.711293 9 C s 43 4.687227 2 C s 255 4.646443 12 O py 228 4.609808 11 C s 72 -4.139225 3 C s 224 -3.613395 11 C s 68 3.182697 3 C s 388 2.762234 18 H py Vector 238 Occ=0.000000D+00 E= 2.378919D+00 MO Center= 6.9D-01, -1.0D-01, 2.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.599662 12 O s 286 -3.574446 13 N s 381 -3.560797 18 H s 361 -3.123959 16 H s 340 -3.029639 15 O s 10 2.718821 1 O s 113 -2.697719 4 C dxz 189 -2.677716 9 C s 225 -1.946869 11 C px 298 -1.942677 13 N dxz Vector 239 Occ=0.000000D+00 E= 2.426572D+00 MO Center= 8.3D-01, 2.1D-01, 8.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 9.433018 12 O s 225 -6.031126 11 C px 140 -5.460469 6 C s 10 -4.862633 1 O s 189 4.224226 9 C s 40 4.171805 2 C px 254 -3.914479 12 O px 238 -3.457296 11 C dxx 311 -3.399757 14 O s 113 3.047410 4 C dxz Vector 240 Occ=0.000000D+00 E= 2.488048D+00 MO Center= -1.5D+00, -1.3D+00, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -7.578239 15 O s 282 7.031321 13 N s 341 -3.263344 15 O px 283 -2.939901 13 N px 10 -2.711973 1 O s 224 -2.593088 11 C s 285 -2.515645 13 N pz 118 -2.462080 5 H s 68 2.288029 3 C s 286 -2.185383 13 N s Vector 241 Occ=0.000000D+00 E= 2.515226D+00 MO Center= 7.3D-01, -1.8D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.557918 1 O s 311 -5.855662 14 O s 140 4.960494 6 C s 40 -4.750009 2 C px 55 -4.569964 2 C dxz 239 4.310533 11 C dxy 54 4.094886 2 C dxy 68 -3.627648 3 C s 253 -3.637048 12 O s 69 -3.253077 3 C px Vector 242 Occ=0.000000D+00 E= 2.531717D+00 MO Center= 8.5D-01, 3.9D-02, 3.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 4.324415 13 N s 54 3.385334 2 C dxy 239 3.264913 11 C dxy 10 -3.211064 1 O s 228 -3.044223 11 C s 340 2.968985 15 O s 240 -2.922530 11 C dxz 225 -2.837661 11 C px 53 2.795408 2 C dxx 40 2.610882 2 C px Vector 243 Occ=0.000000D+00 E= 2.557653D+00 MO Center= -5.6D-01, -7.1D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.339059 14 O s 283 -4.686357 13 N px 312 -3.481231 14 O px 39 -3.340335 2 C s 97 3.261095 4 C s 298 3.152427 13 N dxz 282 -3.055426 13 N s 68 -3.002806 3 C s 98 2.981677 4 C px 340 -2.852057 15 O s Vector 244 Occ=0.000000D+00 E= 2.647005D+00 MO Center= -1.1D+00, -9.2D-01, -1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.520183 13 N s 228 -3.499837 11 C s 189 3.160055 9 C s 43 -3.003417 2 C s 344 -2.854558 15 O s 315 -2.574435 14 O s 111 -2.317563 4 C dxx 311 2.160040 14 O s 229 2.052113 11 C px 104 2.019554 4 C pz Vector 245 Occ=0.000000D+00 E= 2.728657D+00 MO Center= 1.4D+00, -6.5D-01, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.981297 9 C s 39 -5.553341 2 C s 68 5.536794 3 C s 43 -5.422404 2 C s 97 -5.189501 4 C s 72 4.637503 3 C s 10 -4.583125 1 O s 228 -4.602627 11 C s 140 -3.376337 6 C s 45 2.859150 2 C py Vector 246 Occ=0.000000D+00 E= 2.777341D+00 MO Center= 1.8D+00, 1.4D+00, 2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.780409 11 C s 140 6.549842 6 C s 228 -6.216048 11 C s 43 -4.488019 2 C s 257 4.006802 12 O s 230 -3.734700 11 C py 190 3.323551 9 C px 239 -3.125530 11 C dxy 41 2.555396 2 C py 39 2.501367 2 C s Vector 247 Occ=0.000000D+00 E= 2.790992D+00 MO Center= -7.6D-01, 2.8D-01, 3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.049445 6 C s 189 -2.994257 9 C s 43 1.885841 2 C s 72 -1.758421 3 C s 206 1.502920 10 H s 286 1.421152 13 N s 228 1.257258 11 C s 45 -1.111015 2 C py 167 -1.082745 8 H s 311 1.069558 14 O s Vector 248 Occ=0.000000D+00 E= 2.834197D+00 MO Center= -9.2D-01, 9.7D-01, 2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.555590 11 C s 43 3.750046 2 C s 140 -3.427350 6 C s 189 -3.126044 9 C s 286 -2.492936 13 N s 72 -2.210543 3 C s 190 -2.156596 9 C px 185 1.882063 9 C s 39 -1.684357 2 C s 230 1.674068 11 C py Vector 249 Occ=0.000000D+00 E= 2.851909D+00 MO Center= -2.8D-01, 6.6D-01, 4.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.727800 9 C s 140 -5.616433 6 C s 72 4.137077 3 C s 206 3.719769 10 H s 167 -3.324989 8 H s 97 -3.070088 4 C s 43 -2.409828 2 C s 282 2.200814 13 N s 132 1.974988 6 C s 118 1.914411 5 H s Vector 250 Occ=0.000000D+00 E= 2.887137D+00 MO Center= -3.3D-02, 3.1D-01, 6.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.458116 3 C s 371 4.018862 17 H s 315 3.491653 14 O s 40 3.400242 2 C px 39 -3.029158 2 C s 69 2.683983 3 C px 157 -2.577678 7 H s 71 -2.465689 3 C pz 140 -2.438980 6 C s 70 2.370219 3 C py Vector 251 Occ=0.000000D+00 E= 2.895040D+00 MO Center= -5.5D-01, 1.6D+00, 9.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 5.778848 7 H s 140 4.550366 6 C s 132 -3.713718 6 C s 155 -2.857565 6 C dzz 253 2.338797 12 O s 181 2.241221 9 C s 150 -2.207841 6 C dxx 371 2.142596 17 H s 167 1.996947 8 H s 10 -1.971207 1 O s Vector 252 Occ=0.000000D+00 E= 2.909761D+00 MO Center= -3.3D-01, 5.1D-01, 7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 3.803838 8 H s 371 2.321134 17 H s 224 -2.138161 11 C s 132 -2.029756 6 C s 189 1.930731 9 C s 225 1.932476 11 C px 39 1.795498 2 C s 181 1.698184 9 C s 139 -1.646924 6 C pz 188 1.531748 9 C pz Vector 253 Occ=0.000000D+00 E= 2.951357D+00 MO Center= -2.0D-01, 5.1D-01, 2.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.555643 6 C s 136 1.811317 6 C s 189 -1.715309 9 C s 315 -1.464957 14 O s 68 1.391239 3 C s 231 1.304955 11 C pz 253 -1.275027 12 O s 190 1.213717 9 C px 185 -1.189185 9 C s 287 1.179191 13 N px Vector 254 Occ=0.000000D+00 E= 2.975781D+00 MO Center= -4.8D-01, -2.7D-01, 3.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.995071 4 C s 118 4.013807 5 H s 98 3.689390 4 C px 93 -2.662605 4 C s 68 -2.380688 3 C s 226 2.316065 11 C py 283 -2.325554 13 N px 39 2.301188 2 C s 188 -2.303908 9 C pz 340 -2.265520 15 O s Vector 255 Occ=0.000000D+00 E= 3.002283D+00 MO Center= -2.9D-02, 3.8D-01, 2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.894783 3 C s 97 -2.355793 4 C s 98 -2.354833 4 C px 185 -1.949339 9 C s 311 -1.737709 14 O s 41 1.692492 2 C py 118 -1.699633 5 H s 226 1.693874 11 C py 227 -1.683742 11 C pz 54 -1.664329 2 C dxy Vector 256 Occ=0.000000D+00 E= 3.069791D+00 MO Center= 6.3D-02, 1.5D-01, 4.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.523297 3 C s 98 -1.622908 4 C px 283 1.475635 13 N px 167 1.265946 8 H s 185 1.255576 9 C s 315 -1.241719 14 O s 118 -1.202417 5 H s 311 -1.206690 14 O s 139 -1.159495 6 C pz 188 1.142720 9 C pz Vector 257 Occ=0.000000D+00 E= 3.089687D+00 MO Center= -1.1D-01, 4.8D-01, 2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.325745 3 C s 39 -3.807237 2 C s 97 -3.661088 4 C s 286 3.333522 13 N s 185 -2.703953 9 C s 188 -2.625630 9 C pz 206 -2.434694 10 H s 64 -2.159778 3 C s 118 -2.135362 5 H s 93 2.096209 4 C s Vector 258 Occ=0.000000D+00 E= 3.127944D+00 MO Center= -8.8D-02, 4.4D-01, -2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.234744 14 O s 189 6.966403 9 C s 286 6.458782 13 N s 311 3.879904 14 O s 185 -3.683383 9 C s 140 -3.592046 6 C s 43 -3.552756 2 C s 68 3.491598 3 C s 228 -3.418937 11 C s 72 3.286715 3 C s Vector 259 Occ=0.000000D+00 E= 3.149944D+00 MO Center= -1.2D-01, 4.4D-01, 3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.029440 2 C s 185 -3.011258 9 C s 189 -2.454871 9 C s 140 2.359940 6 C s 10 -1.820957 1 O s 226 1.817157 11 C py 93 1.439314 4 C s 286 1.347801 13 N s 116 1.264056 4 C dzz 72 -1.246563 3 C s Vector 260 Occ=0.000000D+00 E= 3.189112D+00 MO Center= -4.7D-01, 6.4D-01, -4.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 8.031497 14 O s 344 -5.745299 15 O s 311 -4.990653 14 O s 287 -4.670329 13 N px 340 3.671149 15 O s 140 -3.563152 6 C s 97 3.042671 4 C s 286 -2.898127 13 N s 136 -2.437296 6 C s 288 -2.176341 13 N py Vector 261 Occ=0.000000D+00 E= 3.195110D+00 MO Center= -7.5D-02, 1.2D-01, -1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.119847 13 N s 344 -7.491710 15 O s 253 -5.681471 12 O s 340 5.649974 15 O s 140 3.653129 6 C s 97 -3.041471 4 C s 257 2.605252 12 O s 225 2.258875 11 C px 68 2.167428 3 C s 185 2.161391 9 C s Vector 262 Occ=0.000000D+00 E= 3.212881D+00 MO Center= -1.9D-01, 2.9D-01, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 9.122273 15 O s 340 -6.748697 15 O s 286 -6.525274 13 N s 253 -5.189482 12 O s 287 4.430634 13 N px 315 -3.179200 14 O s 257 2.178677 12 O s 10 -2.071747 1 O s 288 2.026682 13 N py 185 1.969596 9 C s Vector 263 Occ=0.000000D+00 E= 3.231116D+00 MO Center= -7.8D-01, -2.2D-01, -1.1D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 7.340341 13 N s 340 6.907908 15 O s 344 -6.399997 15 O s 224 4.015884 11 C s 10 -3.493550 1 O s 140 2.841290 6 C s 228 -2.472403 11 C s 41 -2.289652 2 C py 97 -2.253175 4 C s 185 2.042119 9 C s Vector 264 Occ=0.000000D+00 E= 3.248928D+00 MO Center= 4.2D-01, 1.7D-01, 4.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.272396 1 O s 253 -5.207559 12 O s 97 -3.030788 4 C s 315 -2.983487 14 O s 39 2.708090 2 C s 286 2.513514 13 N s 14 -2.465670 1 O s 224 -2.344313 11 C s 225 2.142654 11 C px 257 2.058745 12 O s Vector 265 Occ=0.000000D+00 E= 3.259167D+00 MO Center= -4.2D-01, -4.6D-01, 2.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.982007 2 C s 311 4.733898 14 O s 315 -4.468252 14 O s 97 3.143554 4 C s 68 -2.611194 3 C s 224 -2.493540 11 C s 140 -2.276473 6 C s 226 2.179494 11 C py 41 2.072581 2 C py 10 -1.798970 1 O s Vector 266 Occ=0.000000D+00 E= 3.274701D+00 MO Center= -4.2D-01, 5.0D-01, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.955399 12 O s 344 -3.196444 15 O s 340 2.933817 15 O s 311 -2.843658 14 O s 68 2.687940 3 C s 315 2.621695 14 O s 10 2.124107 1 O s 287 -1.924717 13 N px 189 1.685609 9 C s 97 -1.652815 4 C s Vector 267 Occ=0.000000D+00 E= 3.304886D+00 MO Center= 4.0D-01, 5.4D-01, 3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.705599 2 C s 253 -4.580618 12 O s 315 -3.572425 14 O s 136 3.346880 6 C s 10 2.973350 1 O s 311 2.553752 14 O s 225 2.121171 11 C px 14 -2.098275 1 O s 40 -2.084084 2 C px 140 1.917443 6 C s Vector 268 Occ=0.000000D+00 E= 3.316936D+00 MO Center= -2.0D-01, 2.6D-01, 3.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.374875 1 O s 344 -4.453977 15 O s 68 -4.172190 3 C s 140 -3.941803 6 C s 40 -3.875290 2 C px 39 3.817149 2 C s 340 3.539229 15 O s 253 -3.392516 12 O s 225 3.084143 11 C px 315 2.985644 14 O s Vector 269 Occ=0.000000D+00 E= 3.325936D+00 MO Center= -2.0D-01, -2.5D-01, 5.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.398146 9 C s 68 -5.936137 3 C s 43 -5.697756 2 C s 228 -5.487503 11 C s 311 4.528540 14 O s 72 4.408370 3 C s 185 2.756282 9 C s 286 2.594159 13 N s 140 -2.534171 6 C s 84 -2.372423 3 C dxz Vector 270 Occ=0.000000D+00 E= 3.354556D+00 MO Center= -2.1D-01, 8.5D-01, -3.3D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -4.296371 14 O s 39 3.959379 2 C s 136 -3.882975 6 C s 185 3.560293 9 C s 132 1.880408 6 C s 68 1.776669 3 C s 315 1.709171 14 O s 199 -1.579484 9 C dxx 225 1.499639 11 C px 155 1.392484 6 C dzz Vector 271 Occ=0.000000D+00 E= 3.370804D+00 MO Center= -1.9D-02, 1.9D-01, 5.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.160482 9 C s 39 4.512271 2 C s 68 -4.326286 3 C s 97 3.304682 4 C s 10 3.207592 1 O s 136 -3.190312 6 C s 71 2.956316 3 C pz 282 -2.372037 13 N s 188 1.991508 9 C pz 40 -1.802962 2 C px Vector 272 Occ=0.000000D+00 E= 3.375885D+00 MO Center= 1.6D-01, -1.2D-01, 5.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.936085 3 C s 311 -2.758051 14 O s 97 -2.711998 4 C s 188 -2.380499 9 C pz 136 2.166953 6 C s 10 -2.016301 1 O s 71 -1.889545 3 C pz 315 1.848780 14 O s 206 -1.667779 10 H s 344 -1.518037 15 O s Vector 273 Occ=0.000000D+00 E= 3.398031D+00 MO Center= -5.1D-02, 8.3D-01, 4.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 7.064131 11 C s 140 5.066933 6 C s 185 -4.863156 9 C s 39 4.568880 2 C s 188 -2.822682 9 C pz 220 -2.369304 11 C s 181 2.189567 9 C s 189 -2.140124 9 C s 286 -1.922236 13 N s 186 -1.897032 9 C px Vector 274 Occ=0.000000D+00 E= 3.427091D+00 MO Center= -9.5D-02, 1.2D-01, 3.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.419610 3 C s 185 -5.357199 9 C s 39 -3.756828 2 C s 40 2.085598 2 C px 253 -1.924066 12 O s 69 1.904540 3 C px 189 1.790637 9 C s 315 -1.792612 14 O s 84 1.681287 3 C dxz 225 -1.551317 11 C px Vector 275 Occ=0.000000D+00 E= 3.432385D+00 MO Center= -6.6D-01, -3.9D-01, 4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.614779 4 C s 286 -4.705999 13 N s 340 -3.501085 15 O s 344 2.995438 15 O s 311 2.892055 14 O s 140 -2.870725 6 C s 189 2.822394 9 C s 68 -2.668005 3 C s 93 -2.295791 4 C s 54 -2.079133 2 C dxy Vector 276 Occ=0.000000D+00 E= 3.464277D+00 MO Center= -6.0D-02, 1.1D+00, 1.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.948055 9 C s 39 3.648155 2 C s 185 -3.438526 9 C s 72 2.626012 3 C s 136 2.626437 6 C s 43 -2.552742 2 C s 228 -2.144745 11 C s 188 -1.874649 9 C pz 226 1.612859 11 C py 315 1.463012 14 O s Vector 277 Occ=0.000000D+00 E= 3.472811D+00 MO Center= -2.6D-02, 4.9D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.901984 6 C s 68 -2.873171 3 C s 192 -2.377713 9 C pz 188 -2.207633 9 C pz 311 -1.954188 14 O s 139 1.869765 6 C pz 207 -1.746164 10 H s 239 -1.627358 11 C dxy 185 1.597407 9 C s 71 1.545053 3 C pz Vector 278 Occ=0.000000D+00 E= 3.482686D+00 MO Center= 5.5D-05, 6.9D-01, 4.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.434446 6 C s 253 -3.827531 12 O s 224 2.644127 11 C s 157 2.419568 7 H s 189 -2.269179 9 C s 155 -1.981984 6 C dzz 132 -1.901072 6 C s 68 -1.838178 3 C s 206 -1.758066 10 H s 167 1.677782 8 H s Vector 279 Occ=0.000000D+00 E= 3.503837D+00 MO Center= -2.3D-01, -8.7D-02, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.751480 3 C s 185 -5.856306 9 C s 40 4.552991 2 C px 225 -3.819013 11 C px 189 -3.607977 9 C s 140 2.382769 6 C s 282 -2.278186 13 N s 227 -2.108026 11 C pz 41 1.996361 2 C py 72 -1.830740 3 C s Vector 280 Occ=0.000000D+00 E= 3.534915D+00 MO Center= 2.6D-01, 3.3D-01, 5.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -4.571826 11 C s 136 4.192944 6 C s 253 -4.114291 12 O s 140 -3.706005 6 C s 97 2.876515 4 C s 225 2.786694 11 C px 286 -2.663498 13 N s 189 2.524724 9 C s 315 2.154587 14 O s 186 2.139731 9 C px Vector 281 Occ=0.000000D+00 E= 3.560359D+00 MO Center= -2.4D-01, 3.9D-01, 4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.277294 11 C s 185 -2.495088 9 C s 10 -2.480909 1 O s 41 -1.912330 2 C py 189 -1.793268 9 C s 69 -1.609562 3 C px 136 1.571106 6 C s 135 -1.383150 6 C pz 68 -1.365381 3 C s 286 -1.320935 13 N s Vector 282 Occ=0.000000D+00 E= 3.585222D+00 MO Center= 7.0D-02, 6.0D-01, 3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.387699 2 C s 68 -4.416719 3 C s 253 -3.236772 12 O s 140 3.104611 6 C s 282 -2.566897 13 N s 69 -2.471772 3 C px 40 -2.450786 2 C px 70 -1.961834 3 C py 186 -1.962617 9 C px 226 1.951458 11 C py Vector 283 Occ=0.000000D+00 E= 3.615622D+00 MO Center= -3.8D-01, -1.4D-01, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 2.051706 8 H s 185 -1.852491 9 C s 68 1.584194 3 C s 97 -1.587380 4 C s 140 1.391396 6 C s 132 -1.371656 6 C s 239 1.362422 11 C dxy 206 1.265473 10 H s 155 -1.235824 6 C dzz 118 1.205457 5 H s Vector 284 Occ=0.000000D+00 E= 3.624911D+00 MO Center= -3.2D-01, 2.2D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.463896 3 C px 97 4.447718 4 C s 39 -3.867857 2 C s 140 3.176312 6 C s 40 2.785433 2 C px 41 2.698210 2 C py 68 2.514567 3 C s 70 2.443216 3 C py 167 2.259435 8 H s 136 -2.136410 6 C s Vector 285 Occ=0.000000D+00 E= 3.657099D+00 MO Center= -2.3D-02, 1.2D+00, 1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 5.117159 6 C s 189 -3.550782 9 C s 132 -2.798067 6 C s 157 2.384248 7 H s 167 1.982085 8 H s 155 -1.819546 6 C dzz 150 -1.748638 6 C dxx 253 -1.723515 12 O s 68 -1.583440 3 C s 40 -1.558260 2 C px Vector 286 Occ=0.000000D+00 E= 3.667688D+00 MO Center= 1.7D-02, 1.0D+00, 2.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.934858 2 C s 224 -4.942115 11 C s 226 3.059228 11 C py 167 -2.701861 8 H s 155 2.119758 6 C dzz 54 1.879067 2 C dxy 157 -1.798940 7 H s 185 -1.723665 9 C s 227 -1.645739 11 C pz 132 1.567829 6 C s Vector 287 Occ=0.000000D+00 E= 3.678109D+00 MO Center= -1.5D-01, -1.5D-01, 4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.300896 11 C s 39 -4.198251 2 C s 41 -3.225402 2 C py 136 -2.744245 6 C s 189 2.458056 9 C s 226 -2.406356 11 C py 43 -2.304644 2 C s 228 -2.263874 11 C s 118 -2.219896 5 H s 253 2.164671 12 O s Vector 288 Occ=0.000000D+00 E= 3.709652D+00 MO Center= 2.1D-01, 9.9D-01, 3.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -3.135082 9 C s 224 2.918698 11 C s 136 2.851922 6 C s 185 -2.344488 9 C s 97 2.246637 4 C s 43 2.027627 2 C s 140 2.013077 6 C s 72 -1.927296 3 C s 228 1.870475 11 C s 253 1.678304 12 O s Vector 289 Occ=0.000000D+00 E= 3.723539D+00 MO Center= 5.5D-01, 3.9D-01, 4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.396224 9 C s 224 -2.175637 11 C s 68 1.856133 3 C s 240 -1.731731 11 C dxz 371 -1.509037 17 H s 227 1.371302 11 C pz 39 -1.341083 2 C s 118 1.285985 5 H s 97 1.256820 4 C s 186 1.211382 9 C px Vector 290 Occ=0.000000D+00 E= 3.747325D+00 MO Center= 6.5D-01, 1.2D+00, 1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.838104 10 H s 39 4.506296 2 C s 204 3.662395 9 C dzz 224 -3.427310 11 C s 184 -2.521106 9 C pz 41 1.989687 2 C py 157 1.971464 7 H s 225 1.975559 11 C px 152 -1.775271 6 C dxz 214 -1.750550 10 H pz Vector 291 Occ=0.000000D+00 E= 3.772333D+00 MO Center= 7.2D-02, -2.6D-01, 5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.793407 6 C s 68 3.409860 3 C s 224 2.932768 11 C s 189 -2.417823 9 C s 39 -2.338746 2 C s 206 -2.293359 10 H s 10 2.268711 1 O s 69 2.146816 3 C px 40 2.060194 2 C px 113 2.058676 4 C dxz Vector 292 Occ=0.000000D+00 E= 3.781891D+00 MO Center= -8.3D-01, -6.4D-01, -5.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 2.134907 4 C s 118 -1.934601 5 H s 253 -1.754864 12 O s 226 1.723965 11 C py 111 1.642917 4 C dxx 64 -1.614509 3 C s 69 1.542123 3 C px 186 -1.401850 9 C px 189 -1.364822 9 C s 87 -1.304867 3 C dzz Vector 293 Occ=0.000000D+00 E= 3.821298D+00 MO Center= 1.9D-01, 1.8D-01, 4.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 3.563256 3 C dzz 118 3.088254 5 H s 371 -2.968323 17 H s 111 -2.774134 4 C dxx 140 2.752880 6 C s 112 -2.611907 4 C dxy 64 2.234419 3 C s 286 2.190802 13 N s 201 -2.098618 9 C dxz 93 -1.938010 4 C s Vector 294 Occ=0.000000D+00 E= 3.822130D+00 MO Center= 3.6D-01, 5.5D-01, 7.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.529622 9 C s 39 3.119104 2 C s 224 -2.743764 11 C s 282 -2.462673 13 N s 35 -2.431880 2 C s 167 2.257435 8 H s 206 -2.118774 10 H s 155 -2.075125 6 C dzz 253 2.061330 12 O s 82 2.040072 3 C dxx Vector 295 Occ=0.000000D+00 E= 3.838968D+00 MO Center= 2.9D-01, 2.3D-01, 5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.732683 2 C py 226 2.567887 11 C py 140 2.460243 6 C s 257 -2.102391 12 O s 57 -2.003501 2 C dyz 42 -1.943511 2 C pz 241 -1.936286 11 C dyy 225 1.889494 11 C px 14 1.821087 1 O s 35 1.742784 2 C s Vector 296 Occ=0.000000D+00 E= 3.857569D+00 MO Center= 4.2D-01, 9.8D-01, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -4.402328 9 C s 140 4.044120 6 C s 39 -2.597956 2 C s 72 -2.500378 3 C s 157 2.511429 7 H s 239 -2.480239 11 C dxy 152 -2.235821 6 C dxz 97 2.174286 4 C s 371 2.055877 17 H s 35 1.866752 2 C s Vector 297 Occ=0.000000D+00 E= 3.870921D+00 MO Center= 8.3D-01, 4.5D-01, 4.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -4.241602 9 C s 228 4.079334 11 C s 43 3.964394 2 C s 72 -3.616366 3 C s 286 2.825610 13 N s 39 -2.649010 2 C s 157 2.541835 7 H s 185 2.330462 9 C s 220 -2.308134 11 C s 371 -2.225566 17 H s Vector 298 Occ=0.000000D+00 E= 3.917767D+00 MO Center= 7.4D-01, 2.7D-01, 6.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.773963 9 C s 224 -3.293705 11 C s 185 3.180886 9 C s 55 2.847790 2 C dxz 97 2.493061 4 C s 72 2.417260 3 C s 43 -2.404966 2 C s 228 -2.158828 11 C s 84 1.996014 3 C dxz 282 -1.943110 13 N s Vector 299 Occ=0.000000D+00 E= 3.933985D+00 MO Center= 4.5D-01, -4.6D-01, 7.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 371 3.248029 17 H s 189 3.105825 9 C s 118 -2.810363 5 H s 64 -2.319444 3 C s 181 2.305895 9 C s 239 2.193161 11 C dxy 140 -2.095445 6 C s 72 2.070113 3 C s 87 -1.907126 3 C dzz 43 -1.826356 2 C s Vector 300 Occ=0.000000D+00 E= 3.955716D+00 MO Center= 2.9D-02, -1.8D-01, 6.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.721574 2 C dxy 82 -3.350648 3 C dxx 64 -3.175191 3 C s 83 -3.162427 3 C dxy 53 2.979034 2 C dxx 40 -2.778969 2 C px 239 2.747574 11 C dxy 35 2.680165 2 C s 181 2.379239 9 C s 225 2.339665 11 C px Vector 301 Occ=0.000000D+00 E= 3.964384D+00 MO Center= -3.7D-01, -1.8D-01, 6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.415484 11 C s 43 4.142915 2 C s 189 -3.440222 9 C s 72 -3.300950 3 C s 185 3.132868 9 C s 68 -2.317876 3 C s 39 2.169698 2 C s 118 2.069830 5 H s 140 -1.915049 6 C s 84 -1.888821 3 C dxz Vector 302 Occ=0.000000D+00 E= 3.989791D+00 MO Center= -5.3D-01, -5.4D-01, 8.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.950080 9 C s 140 -3.670611 6 C s 43 -3.065774 2 C s 224 -3.036290 11 C s 72 3.020463 3 C s 228 -2.504301 11 C s 68 -2.012102 3 C s 39 1.786316 2 C s 54 -1.569331 2 C dxy 44 1.452163 2 C px Vector 303 Occ=0.000000D+00 E= 4.000089D+00 MO Center= -1.3D+00, 2.3D+00, -8.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.299721 6 C s 68 2.208207 3 C s 286 -1.300648 13 N s 224 -0.945885 11 C s 185 0.940798 9 C s 161 -0.872146 7 H py 344 0.840992 15 O s 39 -0.829898 2 C s 282 0.812971 13 N s 228 -0.798928 11 C s Vector 304 Occ=0.000000D+00 E= 4.010500D+00 MO Center= -1.0D+00, 3.7D-01, 8.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.571583 9 C s 224 -2.740622 11 C s 140 -2.542307 6 C s 43 -1.986202 2 C s 72 1.975673 3 C s 228 -1.604049 11 C s 97 -1.307780 4 C s 41 1.235837 2 C py 10 1.198340 1 O s 239 -1.151608 11 C dxy Vector 305 Occ=0.000000D+00 E= 4.023264D+00 MO Center= -6.7D-01, 1.1D+00, 7.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.980488 9 C s 286 -2.401827 13 N s 72 1.992486 3 C s 140 -1.854837 6 C s 43 -1.842770 2 C s 10 -1.690202 1 O s 228 -1.375639 11 C s 224 -1.186824 11 C s 185 1.162344 9 C s 340 -1.064136 15 O s Vector 306 Occ=0.000000D+00 E= 4.055814D+00 MO Center= -3.5D-01, 8.6D-01, 4.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.611043 9 C s 43 -2.548685 2 C s 228 -2.507466 11 C s 72 2.178131 3 C s 185 1.998249 9 C s 68 -1.586422 3 C s 140 -1.588760 6 C s 152 -1.381128 6 C dxz 64 1.333807 3 C s 201 -1.275521 9 C dxz Vector 307 Occ=0.000000D+00 E= 4.068984D+00 MO Center= 5.0D-01, -1.9D-01, 8.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.482743 2 C s 68 -2.815025 3 C s 97 2.394401 4 C s 185 -2.257868 9 C s 64 1.955750 3 C s 35 -1.538450 2 C s 371 -1.521325 17 H s 87 1.487926 3 C dzz 140 1.423276 6 C s 54 -1.350886 2 C dxy Vector 308 Occ=0.000000D+00 E= 4.077754D+00 MO Center= -7.2D-02, 1.1D+00, -2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.928194 6 C s 189 -2.380175 9 C s 224 2.385948 11 C s 39 -1.928275 2 C s 225 -1.892515 11 C px 242 -1.526932 11 C dyz 200 1.336363 9 C dxy 181 -1.300553 9 C s 199 -1.277025 9 C dxx 41 -1.266892 2 C py Vector 309 Occ=0.000000D+00 E= 4.106419D+00 MO Center= -2.3D-01, -1.0D+00, 9.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.913275 11 C s 228 -2.493547 11 C s 39 -2.469460 2 C s 43 -2.246366 2 C s 282 -2.253249 13 N s 189 2.135527 9 C s 68 2.013118 3 C s 72 1.798056 3 C s 100 -1.639001 4 C pz 41 -1.378297 2 C py Vector 310 Occ=0.000000D+00 E= 4.160169D+00 MO Center= 1.1D+00, 1.7D+00, -1.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.219286 9 C s 189 -4.491786 9 C s 68 -3.549253 3 C s 43 3.244907 2 C s 72 -2.957475 3 C s 228 2.915551 11 C s 224 -2.773219 11 C s 181 -2.198627 9 C s 220 2.143224 11 C s 97 2.079057 4 C s Vector 311 Occ=0.000000D+00 E= 4.214258D+00 MO Center= -4.5D-01, 1.7D+00, 3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 7.381182 6 C s 185 -6.877415 9 C s 137 2.513789 6 C px 224 2.385995 11 C s 132 -2.294218 6 C s 181 2.261707 9 C s 68 -2.032678 3 C s 186 1.820792 9 C px 138 -1.518258 6 C py 204 1.471862 9 C dzz Vector 312 Occ=0.000000D+00 E= 4.240860D+00 MO Center= 4.7D-01, 3.2D-01, 8.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -6.437776 3 C s 39 6.356714 2 C s 97 2.601171 4 C s 136 -1.972481 6 C s 206 1.671542 10 H s 132 1.636251 6 C s 40 -1.521115 2 C px 64 1.520095 3 C s 140 -1.479881 6 C s 362 1.424985 16 H s Vector 313 Occ=0.000000D+00 E= 4.274159D+00 MO Center= 1.6D+00, 1.0D+00, 3.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.742422 4 C s 68 -2.701254 3 C s 225 -2.561046 11 C px 253 2.459364 12 O s 39 2.367964 2 C s 239 -2.368642 11 C dxy 226 2.202709 11 C py 82 2.050437 3 C dxx 54 -1.984863 2 C dxy 40 1.957699 2 C px Vector 314 Occ=0.000000D+00 E= 4.293402D+00 MO Center= 6.1D-01, 1.4D+00, -6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.741480 11 C s 185 -5.446535 9 C s 39 -4.957249 2 C s 186 -4.639187 9 C px 68 4.521350 3 C s 136 -3.984954 6 C s 187 3.349250 9 C py 225 -3.208455 11 C px 97 -3.111737 4 C s 140 2.990299 6 C s Vector 315 Occ=0.000000D+00 E= 4.311274D+00 MO Center= 1.2D+00, 4.7D-01, 5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.658934 9 C s 43 -2.450198 2 C s 228 -2.302054 11 C s 54 2.220107 2 C dxy 55 -2.220707 2 C dxz 72 2.043783 3 C s 185 1.814424 9 C s 136 -1.778708 6 C s 253 1.754733 12 O s 224 -1.610164 11 C s Vector 316 Occ=0.000000D+00 E= 4.325566D+00 MO Center= 3.0D-01, 2.3D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.453303 2 C dxy 239 3.399387 11 C dxy 39 2.752651 2 C s 68 -2.709812 3 C s 97 2.355670 4 C s 181 2.150842 9 C s 242 2.061603 11 C dyz 240 -2.044344 11 C dxz 224 -1.813748 11 C s 228 -1.624098 11 C s Vector 317 Occ=0.000000D+00 E= 4.372534D+00 MO Center= -9.3D-01, -1.3D+00, 1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 6.450338 3 C px 97 6.480158 4 C s 39 -4.988135 2 C s 40 4.817451 2 C px 100 3.893986 4 C pz 98 3.542003 4 C px 185 -3.486556 9 C s 70 3.365861 3 C py 225 -3.040075 11 C px 71 2.704180 3 C pz Vector 318 Occ=0.000000D+00 E= 4.391941D+00 MO Center= -4.9D-01, -6.5D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 4.137552 9 C s 189 3.368313 9 C s 136 -3.172229 6 C s 39 -2.728661 2 C s 72 2.134265 3 C s 344 2.044519 15 O s 43 -2.033858 2 C s 286 -1.974938 13 N s 371 -1.867754 17 H s 239 -1.583096 11 C dxy Vector 319 Occ=0.000000D+00 E= 4.478592D+00 MO Center= -7.4D-01, -8.6D-01, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.522514 4 C s 39 -3.652321 2 C s 224 3.033608 11 C s 68 -2.906075 3 C s 116 -2.004496 4 C dzz 93 -1.935389 4 C s 228 -1.768996 11 C s 43 -1.657867 2 C s 311 1.625681 14 O s 282 -1.589529 13 N s Vector 320 Occ=0.000000D+00 E= 4.574526D+00 MO Center= -4.1D-01, 1.1D+00, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.274852 11 C s 157 2.910050 7 H s 167 2.771321 8 H s 220 -2.695555 11 C s 155 -2.459080 6 C dzz 185 2.348045 9 C s 136 -2.149890 6 C s 132 -2.082220 6 C s 206 -2.037968 10 H s 97 -1.948680 4 C s Vector 321 Occ=0.000000D+00 E= 4.668513D+00 MO Center= -3.9D-01, 5.9D-01, 2.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.671707 3 C s 39 2.369010 2 C s 157 1.813476 7 H s 155 -1.776575 6 C dzz 167 1.776814 8 H s 140 -1.697140 6 C s 181 1.650069 9 C s 132 -1.512791 6 C s 40 1.432706 2 C px 253 1.391790 12 O s Vector 322 Occ=0.000000D+00 E= 4.791867D+00 MO Center= -1.1D+00, -8.2D-01, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.636317 13 N s 118 2.575736 5 H s 189 2.165052 9 C s 286 -2.090795 13 N s 64 1.993857 3 C s 116 -1.908593 4 C dzz 93 -1.853041 4 C s 111 -1.822244 4 C dxx 315 1.804206 14 O s 43 -1.782555 2 C s Vector 323 Occ=0.000000D+00 E= 4.828922D+00 MO Center= -3.0D-01, 4.0D-01, 2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.667274 11 C s 75 1.637105 3 C pz 207 -1.562580 10 H s 140 1.530490 6 C s 372 -1.387928 17 H s 220 -1.227633 11 C s 192 -1.207331 9 C pz 189 1.175781 9 C s 65 1.092196 3 C px 136 1.005200 6 C s Vector 324 Occ=0.000000D+00 E= 4.835670D+00 MO Center= -1.3D+00, -1.1D+00, -1.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.746357 9 C s 189 1.488566 9 C s 118 -1.450322 5 H s 112 1.429274 4 C dxy 297 -1.337523 13 N dxy 291 1.271617 13 N dxy 228 -1.108010 11 C s 93 0.999672 4 C s 282 -0.981702 13 N s 43 -0.957006 2 C s Vector 325 Occ=0.000000D+00 E= 4.854168D+00 MO Center= -1.3D+00, -1.1D+00, -1.1D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.807698 9 C s 224 -2.406444 11 C s 294 1.626614 13 N dyz 68 -1.518044 3 C s 136 -1.471693 6 C s 300 -1.374044 13 N dyz 225 1.235717 11 C px 189 1.224373 9 C s 39 1.085214 2 C s 181 -0.949090 9 C s Vector 326 Occ=0.000000D+00 E= 4.980297D+00 MO Center= 1.8D-01, 4.2D-01, 3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 1.960561 9 C s 181 1.919613 9 C s 53 1.672857 2 C dxx 64 -1.643280 3 C s 140 -1.569479 6 C s 37 -1.553406 2 C py 222 -1.497811 11 C py 65 -1.441079 3 C px 82 -1.416162 3 C dxx 240 -1.421960 11 C dxz Vector 327 Occ=0.000000D+00 E= 5.005249D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 1.372033 15 O py 185 -1.137774 9 C s 334 -1.109664 15 O py 342 -0.931063 15 O py 344 -0.912556 15 O s 288 -0.836029 13 N py 286 0.729810 13 N s 224 0.713625 11 C s 140 0.654576 6 C s 315 0.651514 14 O s Vector 328 Occ=0.000000D+00 E= 5.011100D+00 MO Center= -1.6D+00, -1.2D+00, -1.5D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -3.549251 13 N s 189 3.233840 9 C s 72 2.734822 3 C s 344 2.747013 15 O s 43 -2.323905 2 C s 228 -1.811791 11 C s 298 1.554757 13 N dxz 104 -1.226077 4 C pz 282 1.149745 13 N s 287 1.142021 13 N px Vector 329 Occ=0.000000D+00 E= 5.052595D+00 MO Center= 1.6D+00, 1.3D+00, 2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 2.676157 11 C s 189 -2.577808 9 C s 43 2.478059 2 C s 72 -2.082825 3 C s 231 -1.812096 11 C pz 39 -1.535836 2 C s 252 1.274709 12 O pz 344 -1.085365 15 O s 248 -1.006805 12 O pz 256 -1.004428 12 O pz Vector 330 Occ=0.000000D+00 E= 5.063057D+00 MO Center= -5.6D-01, -6.7D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.353778 9 C s 140 -3.269133 6 C s 286 2.683266 13 N s 72 2.265838 3 C s 43 -2.165942 2 C s 228 -1.853778 11 C s 185 -1.627141 9 C s 344 -1.570513 15 O s 116 1.222459 4 C dzz 104 1.215088 4 C pz Vector 331 Occ=0.000000D+00 E= 5.102500D+00 MO Center= -4.4D-01, 1.7D+00, 4.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.583819 9 C s 43 -2.926434 2 C s 72 2.910026 3 C s 228 -2.747627 11 C s 192 2.224431 9 C pz 143 -2.096772 6 C pz 206 1.784266 10 H s 140 -1.534039 6 C s 191 -1.466300 9 C py 204 -1.428937 9 C dzz Vector 332 Occ=0.000000D+00 E= 5.111705D+00 MO Center= -1.3D+00, -1.2D+00, 3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.647958 13 N s 97 -2.385345 4 C s 286 1.619808 13 N s 102 -1.468740 4 C px 94 1.343987 4 C px 119 -1.349408 5 H s 68 1.332322 3 C s 75 -1.257545 3 C pz 100 1.177512 4 C pz 120 -1.179128 5 H s Vector 333 Occ=0.000000D+00 E= 5.165372D+00 MO Center= -5.5D-01, -6.0D-01, -1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 2.963755 14 O s 286 -1.781665 13 N s 287 -1.624157 13 N px 289 1.262053 13 N pz 309 -1.071362 14 O py 317 -1.019522 14 O py 96 0.985848 4 C pz 314 0.990656 14 O pz 185 -0.960390 9 C s 301 0.958218 13 N dzz Vector 334 Occ=0.000000D+00 E= 5.187484D+00 MO Center= -2.8D-01, 1.9D+00, -3.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.146474 9 C s 72 3.193495 3 C s 140 -3.056684 6 C s 43 -2.841209 2 C s 185 -2.334728 9 C s 228 -2.312077 11 C s 133 -2.202963 6 C px 181 1.945105 9 C s 182 -1.821042 9 C px 184 1.505441 9 C pz Vector 335 Occ=0.000000D+00 E= 5.238120D+00 MO Center= 1.4D+00, -3.6D-01, 1.3D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 3.557049 11 C s 189 -3.530023 9 C s 40 3.508720 2 C px 43 3.211935 2 C s 68 3.038822 3 C s 69 3.046870 3 C px 41 2.901523 2 C py 72 -2.298067 3 C s 226 2.157282 11 C py 282 2.146913 13 N s Vector 336 Occ=0.000000D+00 E= 5.247391D+00 MO Center= -1.1D+00, -1.1D+00, -4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.615165 13 N s 189 3.338875 9 C s 93 -3.110307 4 C s 72 2.782887 3 C s 43 -2.500188 2 C s 286 -2.491399 13 N s 111 -2.335453 4 C dxx 64 2.269340 3 C s 228 -2.163998 11 C s 84 1.639351 3 C dxz Vector 337 Occ=0.000000D+00 E= 5.460785D+00 MO Center= -1.2D+00, -1.0D+00, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -2.161217 5 H s 285 2.162647 13 N pz 301 2.051546 13 N dzz 112 2.028266 4 C dxy 297 -1.942854 13 N dxy 100 1.821523 4 C pz 39 -1.690139 2 C s 96 1.552846 4 C pz 111 1.436841 4 C dxx 296 -1.443920 13 N dxx Vector 338 Occ=0.000000D+00 E= 5.520949D+00 MO Center= -1.4D+00, -1.2D+00, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 4.001828 13 N dxz 113 3.789315 4 C dxz 286 2.014566 13 N s 300 1.971112 13 N dyz 189 -1.811110 9 C s 115 1.617280 4 C dyz 292 -1.514429 13 N dxz 118 1.505394 5 H s 72 -1.451559 3 C s 116 1.388277 4 C dzz Vector 339 Occ=0.000000D+00 E= 5.567186D+00 MO Center= 1.9D+00, 2.6D-01, 1.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.791115 11 C s 39 1.718122 2 C s 140 1.183593 6 C s 10 -1.169263 1 O s 250 -1.119048 12 O px 286 -0.942400 13 N s 9 -0.936386 1 O pz 228 -0.890436 11 C s 226 0.838321 11 C py 7 -0.829489 1 O px Vector 340 Occ=0.000000D+00 E= 5.751401D+00 MO Center= 2.0D+00, 4.4D-01, 9.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.579176 11 C s 54 2.395025 2 C dxy 225 -2.288807 11 C px 39 -2.196956 2 C s 239 2.105015 11 C dxy 55 -1.956570 2 C dxz 41 -1.784491 2 C py 42 1.662650 2 C pz 226 -1.522591 11 C py 40 1.292000 2 C px Vector 341 Occ=0.000000D+00 E= 6.006364D+00 MO Center= 1.9D+00, -2.7D-01, 1.4D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.353711 9 C s 43 -2.327772 2 C s 72 2.248789 3 C s 228 -2.000366 11 C s 8 -1.662614 1 O py 361 -1.417860 16 H s 68 -1.384168 3 C s 140 -1.260247 6 C s 45 1.157816 2 C py 230 -1.048842 11 C py Vector 342 Occ=0.000000D+00 E= 6.173101D+00 MO Center= 2.1D+00, 9.8D-01, 5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.572414 2 C px 185 -2.006235 9 C s 41 1.905561 2 C py 68 1.816746 3 C s 140 1.721436 6 C s 251 1.531864 12 O py 225 -1.510865 11 C px 226 1.438520 11 C py 227 -1.373076 11 C pz 221 1.251647 11 C px Vector 343 Occ=0.000000D+00 E= 6.273638D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 -2.169743 13 N s 118 2.143678 5 H s 296 2.036089 13 N dxx 111 -1.756782 4 C dxx 278 1.702697 13 N s 112 -1.669255 4 C dxy 281 -1.449909 13 N pz 297 1.415145 13 N dxy 64 1.367636 3 C s 337 -1.304924 15 O px Vector 344 Occ=0.000000D+00 E= 6.389876D+00 MO Center= -1.3D+00, -1.1D+00, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 2.308414 13 N px 298 -2.044301 13 N dxz 315 -1.503572 14 O s 308 1.345266 14 O px 344 1.312710 15 O s 283 1.273904 13 N px 337 1.251155 15 O px 280 1.021261 13 N py 113 -1.004673 4 C dxz 327 1.005144 14 O dxz Vector 345 Occ=0.000000D+00 E= 6.721369D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 1.411577 15 O dyz 189 0.929604 9 C s 140 -0.795421 6 C s 350 -0.778141 15 O dxz 358 -0.696442 15 O dyz 351 -0.526457 15 O dyy 72 0.518475 3 C s 349 -0.461866 15 O dxy 39 0.442933 2 C s 356 0.390543 15 O dxz Vector 346 Occ=0.000000D+00 E= 6.820534D+00 MO Center= -1.4D+00, -1.1D+00, -1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 1.934744 13 N s 185 -1.536946 9 C s 100 1.060903 4 C pz 69 0.997149 3 C px 224 -0.982992 11 C s 344 -0.929447 15 O s 323 -0.890731 14 O dyz 349 -0.828792 15 O dxy 41 0.814463 2 C py 282 0.817933 13 N s Vector 347 Occ=0.000000D+00 E= 6.827917D+00 MO Center= -1.5D+00, -1.1D+00, -1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.955056 9 C s 68 -1.350417 3 C s 283 -1.234118 13 N px 100 1.161242 4 C pz 98 1.130207 4 C px 140 -1.075023 6 C s 69 1.035478 3 C px 136 -1.037408 6 C s 189 1.038813 9 C s 282 1.022415 13 N s Vector 348 Occ=0.000000D+00 E= 6.845321D+00 MO Center= -5.3D-01, -6.6D-01, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.325057 9 C s 97 -2.294272 4 C s 189 2.232595 9 C s 286 1.881226 13 N s 224 -1.387601 11 C s 140 -1.250699 6 C s 315 -1.162428 14 O s 228 -1.110019 11 C s 43 -1.103301 2 C s 321 -1.075691 14 O dxz Vector 349 Occ=0.000000D+00 E= 6.910990D+00 MO Center= 2.3D+00, 1.3D+00, 2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 1.056694 6 C s 265 0.975426 12 O dyz 40 -0.921152 2 C px 263 -0.853802 12 O dxz 225 0.840579 11 C px 227 0.830371 11 C pz 242 0.770065 11 C dyz 136 0.754697 6 C s 253 -0.729179 12 O s 262 -0.727082 12 O dxy Vector 350 Occ=0.000000D+00 E= 6.920145D+00 MO Center= -1.2D+00, -1.0D+00, -1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.001235 9 C s 185 1.507018 9 C s 43 -1.308278 2 C s 228 -1.308747 11 C s 72 1.156898 3 C s 323 1.033050 14 O dyz 136 -1.003478 6 C s 349 -0.786570 15 O dxy 352 -0.770280 15 O dyz 321 -0.678243 14 O dxz Vector 351 Occ=0.000000D+00 E= 6.931657D+00 MO Center= 1.8D+00, 7.7D-02, 1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -1.221050 9 C s 19 1.154031 1 O dxy 72 -0.934796 3 C s 43 0.930053 2 C s 228 0.901557 11 C s 263 0.870438 12 O dxz 97 0.827721 4 C s 25 -0.736232 1 O dxy 265 0.652458 12 O dyz 22 -0.646867 1 O dyz Vector 352 Occ=0.000000D+00 E= 6.949132D+00 MO Center= 2.1D+00, 3.8D-01, 9.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.931062 11 C s 40 -1.287019 2 C px 68 -1.209396 3 C s 263 -0.989483 12 O dxz 189 -0.936674 9 C s 22 -0.865806 1 O dyz 41 -0.840866 2 C py 39 -0.785384 2 C s 185 0.763988 9 C s 265 -0.720260 12 O dyz Vector 353 Occ=0.000000D+00 E= 6.957679D+00 MO Center= -9.6D-01, -9.3D-01, -1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.856527 9 C s 140 -1.257215 6 C s 68 -1.070223 3 C s 224 -0.969182 11 C s 320 0.968201 14 O dxy 349 -0.848736 15 O dxy 225 0.773327 11 C px 186 0.751189 9 C px 189 0.699409 9 C s 187 -0.689003 9 C py Vector 354 Occ=0.000000D+00 E= 7.025455D+00 MO Center= -1.5D+00, -1.1D+00, -1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.953633 2 C s 283 0.852447 13 N px 349 0.745118 15 O dxy 350 -0.656802 15 O dxz 320 -0.606618 14 O dxy 319 -0.576612 14 O dxx 68 -0.557240 3 C s 353 -0.547827 15 O dzz 348 0.541671 15 O dxx 315 -0.510390 14 O s Vector 355 Occ=0.000000D+00 E= 7.047232D+00 MO Center= 2.0D+00, -3.7D-01, 1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.260915 11 C s 41 -1.580978 2 C py 68 -1.045752 3 C s 40 -0.903872 2 C px 18 0.874777 1 O dxx 23 -0.819491 1 O dzz 226 -0.817005 11 C py 42 0.785453 2 C pz 263 0.719926 12 O dxz 39 -0.689009 2 C s Vector 356 Occ=0.000000D+00 E= 7.113647D+00 MO Center= 1.7D+00, -2.6D-01, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.141537 1 O s 185 2.028826 9 C s 97 -1.451625 4 C s 253 1.302005 12 O s 226 -1.221967 11 C py 22 -1.148922 1 O dyz 20 -1.097751 1 O dxz 54 1.049727 2 C dxy 361 -1.012239 16 H s 26 0.896858 1 O dxz Vector 357 Occ=0.000000D+00 E= 7.150125D+00 MO Center= -1.0D+00, -9.6D-01, -1.4D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.383084 3 C s 97 -1.968519 4 C s 286 1.842632 13 N s 282 1.717429 13 N s 285 1.713812 13 N pz 228 -1.223356 11 C s 71 -1.047023 3 C pz 350 1.023277 15 O dxz 189 1.004553 9 C s 356 -0.982244 15 O dxz Vector 358 Occ=0.000000D+00 E= 7.252220D+00 MO Center= 2.3D+00, 9.1D-01, 6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.521826 12 O s 39 -2.532662 2 C s 228 2.240314 11 C s 239 -2.040436 11 C dxy 43 1.788048 2 C s 381 -1.717807 18 H s 140 -1.605703 6 C s 254 -1.602061 12 O px 54 -1.593088 2 C dxy 72 -1.313015 3 C s Vector 359 Occ=0.000000D+00 E= 7.301560D+00 MO Center= 2.1D+00, 3.1D-01, 1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.389982 1 O s 253 2.721702 12 O s 185 -1.264574 9 C s 55 -1.180247 2 C dxz 262 -1.164206 12 O dxy 268 1.150997 12 O dxy 220 -1.126219 11 C s 225 -1.067639 11 C px 35 -0.990152 2 C s 20 -0.963756 1 O dxz Vector 360 Occ=0.000000D+00 E= 7.367171D+00 MO Center= -7.4D-01, -7.9D-01, -1.4D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.365008 14 O s 286 2.678859 13 N s 340 2.552401 15 O s 285 2.011955 13 N pz 312 -1.569120 14 O px 253 -1.397604 12 O s 278 -1.346998 13 N s 341 1.293205 15 O px 282 -1.250735 13 N s 100 1.208018 4 C pz Vector 361 Occ=0.000000D+00 E= 7.389366D+00 MO Center= -1.2D+00, -9.9D-01, -1.4D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.658503 15 O s 283 3.460125 13 N px 311 -3.098550 14 O s 185 -2.602461 9 C s 286 2.415108 13 N s 68 2.231234 3 C s 97 -2.129882 4 C s 253 1.702259 12 O s 315 -1.681093 14 O s 224 1.599009 11 C s Vector 362 Occ=0.000000D+00 E= 7.415268D+00 MO Center= 1.5D+00, 9.8D-03, 5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.447413 1 O s 253 -4.135202 12 O s 39 3.112713 2 C s 311 -2.686748 14 O s 40 -2.270052 2 C px 140 1.993799 6 C s 225 1.864916 11 C px 53 -1.832208 2 C dxx 35 -1.692288 2 C s 283 1.680027 13 N px Vector 363 Occ=0.000000D+00 E= 7.475770D+00 MO Center= 2.2D+00, 4.6D-01, 1.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 2.689528 11 C s 43 2.442888 2 C s 189 -2.178474 9 C s 72 -1.732379 3 C s 381 -1.577447 18 H s 230 1.370800 11 C py 361 -1.278170 16 H s 255 1.228577 12 O py 253 1.219932 12 O s 12 -1.120085 1 O py Vector 364 Occ=0.000000D+00 E= 7.504234D+00 MO Center= 2.2D+00, 3.5D-01, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.067145 11 C px 40 -2.816767 2 C px 10 2.653221 1 O s 68 -2.501896 3 C s 253 -2.218514 12 O s 185 2.188037 9 C s 254 1.653625 12 O px 35 -1.573306 2 C s 255 1.544616 12 O py 257 -1.501172 12 O s Vector 365 Occ=0.000000D+00 E= 8.652098D+00 MO Center= 3.0D-01, -2.6D-01, 7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.726775 9 C s 140 -4.543462 6 C s 35 -3.804710 2 C s 64 -3.602528 3 C s 224 -3.580181 11 C s 68 -3.459996 3 C s 72 3.134703 3 C s 220 -3.091154 11 C s 43 -3.030157 2 C s 39 -2.962712 2 C s Vector 366 Occ=0.000000D+00 E= 8.672044D+00 MO Center= -3.4D-01, 5.3D-01, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.839412 9 C s 132 -3.538369 6 C s 97 3.405870 4 C s 93 3.098249 4 C s 64 2.858722 3 C s 185 -2.795470 9 C s 181 -2.744478 9 C s 136 -2.576353 6 C s 72 2.400958 3 C s 224 -2.402704 11 C s Vector 367 Occ=0.000000D+00 E= 8.699030D+00 MO Center= -1.7D-01, 1.0D+00, 2.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.028572 9 C s 185 -4.697469 9 C s 132 -4.078951 6 C s 140 -4.033167 6 C s 43 -3.538959 2 C s 72 3.409691 3 C s 224 2.994913 11 C s 136 -2.919347 6 C s 228 -2.822942 11 C s 68 -2.692546 3 C s Vector 368 Occ=0.000000D+00 E= 8.896533D+00 MO Center= 1.5D-01, 4.6D-02, 5.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -5.117323 11 C s 97 -5.066206 4 C s 39 5.002627 2 C s 220 -3.054681 11 C s 136 2.829955 6 C s 68 2.790246 3 C s 35 2.763527 2 C s 93 -2.742783 4 C s 64 2.271026 3 C s 238 1.880350 11 C dxx Vector 369 Occ=0.000000D+00 E= 8.953923D+00 MO Center= -5.2D-01, 8.9D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 -5.910860 9 C s 136 5.579091 6 C s 97 4.885853 4 C s 68 -4.241834 3 C s 181 -3.568013 9 C s 132 3.272725 6 C s 93 2.410190 4 C s 64 -2.268751 3 C s 193 1.870892 9 C dxx 196 1.860522 9 C dyy Vector 370 Occ=0.000000D+00 E= 9.019322D+00 MO Center= 2.0D-01, 2.4D-01, 5.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.234485 2 C s 224 -6.087732 11 C s 68 -5.820613 3 C s 97 4.486324 4 C s 185 4.324089 9 C s 136 -2.929379 6 C s 35 2.722577 2 C s 64 -2.398853 3 C s 220 -2.297152 11 C s 181 2.284387 9 C s Vector 371 Occ=0.000000D+00 E= 1.270868D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.184835 13 N s 278 6.784443 13 N s 293 -3.243891 13 N dyy 290 -3.222303 13 N dxx 295 -3.237423 13 N dzz 296 -2.685971 13 N dxx 299 -2.686102 13 N dyy 301 -2.682853 13 N dzz 274 -1.857114 13 N s 185 -0.697819 9 C s Vector 372 Occ=0.000000D+00 E= 1.775433D+01 MO Center= 2.2D+00, 7.6D-01, 6.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 6.389479 12 O s 253 5.185991 12 O s 6 4.187094 1 O s 10 3.029907 1 O s 261 -2.752542 12 O dxx 266 -2.742001 12 O dzz 264 -2.726913 12 O dyy 257 -2.593147 12 O s 140 -2.315787 6 C s 270 -2.261855 12 O dyy Vector 373 Occ=0.000000D+00 E= 1.778310D+01 MO Center= -1.4D+00, -1.1D+00, -1.7D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.547487 13 N s 336 5.716393 15 O s 340 5.483950 15 O s 344 -4.886588 15 O s 307 4.710077 14 O s 311 4.331545 14 O s 315 -3.044830 14 O s 348 -2.512193 15 O dxx 351 -2.506379 15 O dyy 353 -2.505422 15 O dzz Vector 374 Occ=0.000000D+00 E= 1.781463D+01 MO Center= 2.0D+00, -1.1D-01, 1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.367332 1 O s 10 5.912671 1 O s 253 -4.151889 12 O s 249 -3.876267 12 O s 18 -2.794314 1 O dxx 23 -2.799682 1 O dzz 21 -2.779790 1 O dyy 14 -2.748928 1 O s 39 2.421511 2 C s 24 -2.389599 1 O dxx Vector 375 Occ=0.000000D+00 E= 1.798219D+01 MO Center= -1.2D+00, -9.9D-01, -1.7D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.468116 15 O s 315 -6.315792 14 O s 311 6.250855 14 O s 307 5.612275 14 O s 340 -5.410667 15 O s 336 -4.746916 15 O s 287 4.208117 13 N px 319 -2.521362 14 O dxx 322 -2.522637 14 O dyy 324 -2.524316 14 O dzz Vector 376 Occ=0.000000D+00 E= 3.501134D+01 MO Center= -7.3D-01, 1.7D+00, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -6.510628 9 C s 136 6.201046 6 C s 132 5.133532 6 C s 43 4.026613 2 C s 72 -3.940688 3 C s 128 -3.674587 6 C s 228 3.473600 11 C s 185 3.398478 9 C s 97 -2.889140 4 C s 140 2.740128 6 C s Vector 377 Occ=0.000000D+00 E= 3.542301D+01 MO Center= -3.6D-01, -4.4D-01, 5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.070467 9 C s 140 -7.212891 6 C s 72 5.001844 3 C s 97 -4.942820 4 C s 68 -4.880409 3 C s 43 -4.746119 2 C s 185 -4.225539 9 C s 64 -3.683259 3 C s 228 -3.438363 11 C s 93 -3.225796 4 C s Vector 378 Occ=0.000000D+00 E= 3.560666D+01 MO Center= 6.8D-01, 2.3D-01, 5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.915441 11 C s 39 4.054776 2 C s 35 3.819435 2 C s 220 3.831622 11 C s 216 -2.991670 11 C s 185 -2.927561 9 C s 31 -2.789914 2 C s 97 -2.632948 4 C s 243 -2.076162 11 C dzz 241 -2.030149 11 C dyy Vector 379 Occ=0.000000D+00 E= 3.595162D+01 MO Center= -4.4D-01, 8.0D-01, 4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.875111 9 C s 97 -5.774590 4 C s 136 -5.727805 6 C s 181 3.679239 9 C s 68 3.363092 3 C s 177 -3.015882 9 C s 93 -2.768227 4 C s 224 -2.563499 11 C s 132 -2.363519 6 C s 89 2.328475 4 C s Vector 380 Occ=0.000000D+00 E= 3.631427D+01 MO Center= -4.5D-01, -1.2D-01, 4.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.217712 3 C s 97 -6.619301 4 C s 185 -4.899279 9 C s 64 4.356246 3 C s 136 3.780782 6 C s 181 -3.502675 9 C s 60 -3.088846 3 C s 228 2.863838 11 C s 93 -2.699792 4 C s 43 2.433129 2 C s Vector 381 Occ=0.000000D+00 E= 3.654413D+01 MO Center= 9.3D-01, 3.3D-01, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.333739 2 C s 224 -7.972748 11 C s 220 -4.165744 11 C s 35 4.125571 2 C s 68 -3.252191 3 C s 31 -3.218723 2 C s 216 3.214229 11 C s 238 2.421162 11 C dxx 53 -2.399947 2 C dxx 58 -2.164383 2 C dzz Vector 382 Occ=0.000000D+00 E= 5.102644D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 8.406374 13 N s 278 5.399975 13 N s 274 -4.507825 13 N s 301 -2.870910 13 N dzz 299 -2.823741 13 N dyy 296 -2.724180 13 N dxx 273 2.650481 13 N s 293 -2.661512 13 N dyy 290 -2.629756 13 N dxx 295 -2.641262 13 N dzz Vector 383 Occ=0.000000D+00 E= 6.736258D+01 MO Center= 2.0D+00, 4.6D-01, 7.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.455474 12 O s 249 3.964246 12 O s 10 3.700014 1 O s 6 3.393926 1 O s 245 -3.199608 12 O s 2 -2.718983 1 O s 257 -2.499161 12 O s 140 -2.426171 6 C s 14 -2.008197 1 O s 244 1.993385 12 O s Vector 384 Occ=0.000000D+00 E= 6.753238D+01 MO Center= -1.5D+00, -1.1D+00, -1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 7.262541 13 N s 340 5.842308 15 O s 344 -5.633108 15 O s 336 4.105653 15 O s 311 4.021466 14 O s 332 -3.455626 15 O s 307 2.993522 14 O s 315 -2.885738 14 O s 303 -2.525650 14 O s 331 2.149227 15 O s Vector 385 Occ=0.000000D+00 E= 6.779673D+01 MO Center= 2.1D+00, 1.9D-01, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.630968 1 O s 253 -5.057211 12 O s 6 4.001881 1 O s 2 -3.370799 1 O s 249 -3.278468 12 O s 14 -2.811340 1 O s 245 2.811284 12 O s 39 2.678690 2 C s 257 2.245696 12 O s 1 2.090285 1 O s Vector 386 Occ=0.000000D+00 E= 6.825625D+01 MO Center= -1.0D+00, -9.3D-01, -1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.207413 14 O s 344 7.067154 15 O s 311 6.593825 14 O s 340 -5.389666 15 O s 287 4.757802 13 N px 307 3.972352 14 O s 303 -3.419616 14 O s 336 -3.123629 15 O s 332 2.704260 15 O s 288 2.237780 13 N py center of mass -------------- x = 0.00708715 y = -0.05257129 z = -0.04401859 moments of inertia (a.u.) ------------------ 1733.921934066135 -467.800147491770 -611.365075842175 -467.800147491770 2000.072042631086 -133.500776018558 -611.365075842175 -133.500776018558 2210.500786737234 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -41.000000 -41.000000 82.000000 1 1 0 0 0.357373 0.172864 0.172864 0.011644 1 0 1 0 0.880653 0.438459 0.438459 0.003735 1 0 0 1 1.724997 0.863894 0.863894 -0.002790 2 2 0 0 -53.482542 -353.242064 -353.242064 653.001585 2 1 1 0 -2.892365 -118.870071 -118.870071 234.847776 2 1 0 1 -9.669485 -157.557025 -157.557025 305.444565 2 0 2 0 -37.185641 -288.133333 -288.133333 539.081024 2 0 1 1 -9.137111 -30.814802 -30.814802 52.492494 2 0 0 2 -54.428809 -227.874788 -227.874788 401.320768 Task times cpu: 415.2s wall: 415.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-116659.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 41 is plotted max element 0.21191092552241259 Task times cpu: 1.9s wall: 2.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-116659.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 42 is plotted max element 0.28656391259907954 Task times cpu: 1.9s wall: 2.0s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1.30e+04 1.30e+04 7.99e+06 1.47e+05 7.62e+05 0 0 1.34e+05 number of processes/call 1.31e+00 5.76e+00 1.10e+00 0.00e+00 0.00e+00 bytes total: 5.25e+10 2.60e+09 5.28e+09 0.00e+00 0.00e+00 1.07e+06 bytes remote: 4.58e+10 2.16e+09 2.21e+09 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 4419360 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 55 current total bytes 0 0 maximum total bytes 149864 46937720 maximum total K-bytes 150 46938 maximum total M-bytes 1 47 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 24049.2s wall: 24123.8s # MYMACHINENAME: Eric Bylaska - arrow6.emsl.pnl.gov :MYMACHINENAME