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 115925 ######################## # # NWChemJobId: 600983afafa59be7d21e4783 # # NWChem Input Generation (tnt_submit5) - The current time is Thu Jan 21 05:37:45 2021 # - adding tag homolumoresubmitjob:59754:homolumoresubmitjob osmiles:O=C1C=CC(=O)[C]([CH]1)N([O])O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 115925 # - mformula = C6H4N1O4 # - name = /srv/arrows/Projects/Work/homolumo-59754.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = O=C1C=CC(=O)[C]([CH]1)N([O])O # - csmiles = O=C1C=CC(=O)[C]([CH]1)N([O])O # - InChI = InChI=1S/C6H4NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10H # - InChIKey = OOHAUONATLQPBQ-UHFFFAOYSA-N # - pubchem_cid = 0 # - 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 = cb # - solvation_type = COSMO # - charge = -1 # - 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 O # # # # # | | | # | | | # | | | # | | | # | | # | | # H __| N # _/ \_ # __ _/ \__ __ _ # \_ __/ \_ _/ \_ # \__ _/ \__ _/ \__ # \_ _/ \_ _/ # \_/ \_./ O. # | | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # | | # |_ . # _/ \__ __/ \_ # __/ \__ __/ \_ # _/ \_ __/ \_ # __/ \__ __/ \__ # H \__/ H # | | # | | # | | # | | # | | # | | # | | # | | # # # # O # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C6H4N1O4 charge=-1 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:59754:homolumoresubmitjob osmiles:O=C1C=CC(=O)[C]([CH]1)N([O])O:osmiles echo start dft-b3lyp-115925 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz O -3.025650 -0.667325 1.182444 C -1.830905 -0.685984 0.780077 C -1.147240 0.387752 0.178271 C 0.192637 0.277140 -0.299126 C 0.921287 -1.022832 -0.251047 O 2.048529 -1.219015 -0.701841 C 0.190296 -2.096810 0.431399 C -1.056491 -1.940957 0.908395 N 0.890173 1.348250 -0.712026 O 0.261174 2.629712 -0.478978 H -0.358736 2.451197 0.247846 O 1.992905 1.437772 -1.263497 H -1.736367 1.269620 -0.030560 H 0.726937 -3.034204 0.509855 H -1.576282 -2.758370 1.395728 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) N library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end 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 2.096000 1.576000 1.635000 1.635000 2.126000 1.576000 1.172000 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-115925.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 40 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-115925.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 lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 115925 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 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 = arrow2 program = /home/bylaska/bin/nwchem date = Wed Jan 27 22:38:04 2021 compiled = Thu_Oct_18_13:29:21_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-115925. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-115925.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C6H4N1O4 charge=-1 mult=1 -------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -2.98919343 -0.59548954 1.21369052 2 C 6.0000 -1.79444843 -0.61414854 0.81132352 3 C 6.0000 -1.11078343 0.45958746 0.20951752 4 C 6.0000 0.22909357 0.34897546 -0.26787948 5 C 6.0000 0.95774357 -0.95099654 -0.21980048 6 O 8.0000 2.08498557 -1.14717954 -0.67059448 7 C 6.0000 0.22675257 -2.02497454 0.46264552 8 C 6.0000 -1.02003443 -1.86912154 0.93964152 9 N 7.0000 0.92662957 1.42008546 -0.68077948 10 O 8.0000 0.29763057 2.70154746 -0.44773148 11 H 1.0000 -0.32227943 2.52303246 0.27909252 12 O 8.0000 2.02936157 1.50960746 -1.23225048 13 H 1.0000 -1.69991043 1.34145546 0.00068652 14 H 1.0000 0.76339357 -2.96236854 0.54110152 15 H 1.0000 -1.53982543 -2.68653454 1.42697452 Atomic Mass ----------- O 15.994910 C 12.000000 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 581.9344964353 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 -0.0000000000 XYZ format geometry ------------------- 15 geometry O -2.98919343 -0.59548954 1.21369052 C -1.79444843 -0.61414854 0.81132352 C -1.11078343 0.45958746 0.20951752 C 0.22909357 0.34897546 -0.26787948 C 0.95774357 -0.95099654 -0.21980048 O 2.08498557 -1.14717954 -0.67059448 C 0.22675257 -2.02497454 0.46264552 C -1.02003443 -1.86912154 0.93964152 N 0.92662957 1.42008546 -0.68077948 O 0.29763057 2.70154746 -0.44773148 H -0.32227943 2.52303246 0.27909252 O 2.02936157 1.50960746 -1.23225048 H -1.69991043 1.34145546 0.00068652 H 0.76339357 -2.96236854 0.54110152 H -1.53982543 -2.68653454 1.42697452 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.38260 | 1.26082 3 C | 2 C | 2.66074 | 1.40800 4 C | 3 C | 2.69603 | 1.42668 5 C | 4 C | 2.81764 | 1.49103 6 O | 5 C | 2.32396 | 1.22979 7 C | 5 C | 2.77314 | 1.46748 8 C | 2 C | 2.79727 | 1.48025 8 C | 7 C | 2.53976 | 1.34398 9 N | 4 C | 2.53837 | 1.34325 10 O | 9 N | 2.73331 | 1.44641 11 H | 10 O | 1.83647 | 0.97182 12 O | 9 N | 2.33605 | 1.23618 13 H | 3 C | 2.04263 | 1.08091 14 H | 7 C | 2.04654 | 1.08298 15 H | 8 C | 2.04915 | 1.08436 ------------------------------------------------------------------------------ number of included internuclear distances: 15 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 C | 3 C | 125.82 1 O | 2 C | 8 C | 118.73 3 C | 2 C | 8 C | 115.44 2 C | 3 C | 4 C | 122.68 2 C | 3 C | 13 H | 116.11 4 C | 3 C | 13 H | 120.70 3 C | 4 C | 5 C | 121.05 3 C | 4 C | 9 N | 121.92 5 C | 4 C | 9 N | 116.83 4 C | 5 C | 6 O | 125.11 4 C | 5 C | 7 C | 114.18 6 O | 5 C | 7 C | 120.68 5 C | 7 C | 8 C | 122.84 5 C | 7 C | 14 H | 114.86 8 C | 7 C | 14 H | 122.30 2 C | 8 C | 7 C | 123.56 2 C | 8 C | 15 H | 115.29 7 C | 8 C | 15 H | 121.12 4 C | 9 N | 10 O | 115.54 4 C | 9 N | 12 O | 131.16 10 O | 9 N | 12 O | 113.31 9 N | 10 O | 11 H | 103.60 ------------------------------------------------------------------------------ number of included internuclear angles: 22 ============================================================================== library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 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 unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C6H4N1O4 charge=-1 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 6.000 2.096 6 8.000 1.576 7 6.000 1.635 8 6.000 1.635 9 7.000 2.126 10 8.000 1.576 11 1.000 1.172 12 8.000 1.576 13 1.000 1.172 14 1.000 1.172 15 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -5.64875651 -1.12531207 2.29354252 1.576 2 -3.39101583 -1.16057247 1.53317914 1.635 3 -2.09907632 0.86849436 0.39593070 1.635 4 0.43292407 0.65946799 -0.50621882 1.635 5 1.80987291 -1.79712288 -0.41536268 2.096 6 3.94005142 -2.16785500 -1.26723982 1.576 7 0.42850022 -3.82664702 0.87427326 1.635 8 -1.92758557 -3.53212756 1.77566500 1.635 9 1.75107598 2.68357239 -1.28648668 2.126 10 0.56244022 5.10518444 -0.84608982 1.576 11 -0.60901982 4.76784000 0.52740839 1.172 12 3.83493730 2.85274444 -2.32861576 1.576 13 -3.21236492 2.53498324 0.00129733 1.172 14 1.44260467 -5.59806483 1.02253360 1.172 15 -2.90984813 -5.07681415 2.69659083 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 92, 0 ) 0 2 ( 37, 0 ) 0 3 ( 40, 0 ) 0 4 ( 11, 0 ) 0 5 ( 51, 0 ) 0 6 ( 62, 0 ) 0 7 ( 30, 0 ) 0 8 ( 43, 0 ) 0 9 ( 55, 0 ) 0 10 ( 57, 0 ) 0 11 ( 46, 0 ) 0 12 ( 63, 0 ) 0 13 ( 61, 0 ) 0 14 ( 64, 0 ) 0 15 ( 70, 0 ) 0 number of -cosmo- surface points = 782 molecular surface = 157.553 angstrom**2 molecular volume = 86.816 angstrom**3 G(cav/disp) = 1.648 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 15 No. of electrons : 80 Alpha electrons : 40 Beta electrons : 40 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 359 number of shells: 145 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 15.0 434 N 0.65 49 16.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 719 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 2 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.48713E-06 Largest S eigenvalue : 2.83299E-06 !! The overlap matrix has 2 vectors deemed linearly dependent with eigenvalues: 1.49D-06 2.83D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -581.43309078 Renormalizing density from 79.00 to 80 Non-variational initial energy ------------------------------ Total energy = -591.980350 1-e energy = -1973.919489 2-e energy = 800.004643 HOMO = 0.025120 LUMO = 0.127091 Time after variat. SCF: 22.6 Time prior to 1st pass: 22.6 Grid integrated density: 79.998671428434 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62247710 Stack Space remaining (MW): 62.26 62256940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -586.0625609102 -1.17D+03 3.43D+02 6.47D+00 46.0 Grid integrated density: 80.000138622892 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -570.2202628391 1.58D+01 2.95D+02 7.87D+01 75.0 Grid integrated density: 80.000109125761 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 3 -582.0647141781 -1.18D+01 5.44D+00 2.66D+01 103.4 Grid integrated density: 80.000111777310 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 4 -582.8391021975 -7.74D-01 4.46D+00 2.02D+01 131.8 Grid integrated density: 80.000113144977 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 5 -583.1423432833 -3.03D-01 6.60D-01 1.85D+01 160.1 Grid integrated density: 80.000112813551 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 6 -583.2586484755 -1.16D-01 3.81D-01 1.77D+01 188.5 Grid integrated density: 80.000111992798 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 7 -583.3200071761 -6.14D-02 7.69D-01 1.71D+01 216.8 Grid integrated density: 80.000111815246 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 8 -583.3944054708 -7.44D-02 1.01D+00 1.65D+01 245.2 Grid integrated density: 80.000111352634 Requested integration accuracy: 0.10E-05 Resetting Diis d= 0,ls=0.5,diis 9 -583.3966761554 -2.27D-03 5.64D-02 1.65D+01 272.6 Grid integrated density: 80.000111238253 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 10 -583.4012888331 -4.61D-03 1.86D+02 1.66D+01 300.9 d= 0,ls=0.5,diis 11 -586.1022162803 -2.70D+00 1.14D-02 7.85D+00 325.3 d= 0,ls=0.5,diis 12 -586.7809924336 -6.79D-01 4.81D-03 2.26D-01 350.0 d= 0,ls=0.5,diis 13 -586.8120778676 -3.11D-02 1.96D-03 4.88D-02 373.9 d= 0,ls=0.5,diis 14 -586.8180867542 -6.01D-03 1.47D-03 1.37D-02 397.4 d= 0,ls=0.5,diis 15 -586.8201231069 -2.04D-03 1.20D-03 2.17D-03 421.0 d= 0,ls=0.5,diis 16 -586.8207583322 -6.35D-04 8.80D-04 7.49D-04 444.6 d= 0,ls=0.5,diis 17 -586.8210537648 -2.95D-04 6.46D-04 2.38D-04 468.0 d= 0,ls=0.5,diis 18 -586.8211991409 -1.45D-04 4.27D-04 1.35D-04 492.2 d= 0,ls=0.5,diis 19 -586.8212801258 -8.10D-05 2.96D-04 7.14D-05 516.0 d= 0,ls=0.5,diis 20 -586.8213268793 -4.68D-05 2.01D-04 4.53D-05 539.7 d= 0,ls=0.5,diis 21 -586.8213552327 -2.84D-05 1.35D-04 2.76D-05 563.4 d= 0,ls=0.5,diis 22 -586.8213727655 -1.75D-05 9.34D-05 1.94D-05 587.0 d= 0,ls=0.5,diis 23 -586.8213840856 -1.13D-05 6.90D-05 1.23D-05 610.7 d= 0,ls=0.5,diis 24 -586.8213911210 -7.04D-06 4.91D-05 1.16D-05 634.3 d= 0,ls=0.5,diis 25 -586.8213959760 -4.86D-06 3.44D-05 8.61D-06 658.0 d= 0,ls=0.5,diis 26 -586.8213991945 -3.22D-06 2.96D-05 5.95D-06 682.4 d= 0,ls=0.5,diis 27 -586.8214010410 -1.85D-06 2.15D-05 6.73D-06 705.8 d= 0,ls=0.5,diis 28 -586.8214024771 -1.44D-06 1.67D-05 5.59D-06 729.3 d= 0,ls=0.5,diis 29 -586.8214034717 -9.95D-07 1.28D-05 4.62D-06 753.0 d= 0,ls=0.5,diis 30 -586.8214042175 -7.46D-07 8.97D-06 3.48D-06 776.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62244550 Stack Space remaining (MW): 62.26 62256940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -586.9191855837 -9.78D-02 6.48D-03 2.25D-02 823.9 d= 0,ls=0.5,diis 2 -586.9249644808 -5.78D-03 3.27D-03 8.15D-03 851.8 d= 0,ls=0.5,diis 3 -586.9264955699 -1.53D-03 1.71D-03 1.71D-03 879.9 d= 0,ls=0.5,diis 4 -586.9269643099 -4.69D-04 8.30D-04 4.69D-04 908.4 d= 0,ls=0.5,diis 5 -586.9271373926 -1.73D-04 3.89D-04 1.84D-04 937.2 d= 0,ls=0.5,diis 6 -586.9272049223 -6.75D-05 1.89D-04 7.11D-05 964.8 d= 0,ls=0.5,diis 7 -586.9272327872 -2.79D-05 9.99D-05 3.01D-05 992.6 d= 0,ls=0.5,diis 8 -586.9272441810 -1.14D-05 6.13D-05 1.51D-05 1020.3 d= 0,ls=0.5,diis 9 -586.9272488736 -4.69D-06 4.26D-05 9.04D-06 1048.1 d= 0,ls=0.5,diis 10 -586.9272509354 -2.06D-06 3.03D-05 5.11D-06 1076.5 d= 0,ls=0.5,diis 11 -586.9272517440 -8.09D-07 2.11D-05 2.55D-06 1104.2 d= 0,ls=0.5,diis 12 -586.9272519418 -1.98D-07 1.48D-05 1.54D-06 1131.9 d= 0,ls=0.5,diis 13 -586.9272519686 -2.67D-08 1.02D-05 9.12D-07 1159.4 d= 0,ls=0.5,diis 14 -586.9272520277 -5.91D-08 7.30D-06 7.03D-07 1187.8 Total DFT energy = -586.927252006705 One electron energy = -1980.734442679012 Coulomb energy = 875.279625947603 Exchange-Corr. energy = -75.531531644258 Nuclear repulsion energy = 581.934496435306 COSMO energy = 12.124599933657 Numeric. integr. density = 79.999972434957 Total iterative time = 1189.7s COSMO solvation results ----------------------- gas phase energy = -586.821404754497 sol phase energy = -586.927252006705 (electrostatic) solvation energy = 0.105847252208 ( 66.42 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.920016D+01 MO Center= 3.0D-01, 2.7D+00, -4.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.552714 10 O s 263 0.463262 10 O s 275 -0.046409 10 O s 271 0.040267 10 O s 246 0.030778 9 N s 217 0.028640 8 C s Vector 2 Occ=2.000000D+00 E=-1.915994D+01 MO Center= 2.0D+00, 1.5D+00, -1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.552710 12 O s 302 0.463238 12 O s 314 -0.057853 12 O s 246 0.049827 9 N s 310 0.045547 12 O s 101 -0.032800 4 C s 247 0.025185 9 N px Vector 3 Occ=2.000000D+00 E=-1.913297D+01 MO Center= 2.1D+00, -1.1D+00, -6.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.552686 6 O s 147 0.463284 6 O s 155 0.048313 6 O s 130 0.028501 5 C s Vector 4 Occ=2.000000D+00 E=-1.908971D+01 MO Center= -3.0D+00, -6.0D-01, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552688 1 O s 2 0.463345 1 O s 10 0.042871 1 O s Vector 5 Occ=2.000000D+00 E=-1.451914D+01 MO Center= 9.3D-01, 1.4D+00, -6.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.559269 9 N s 234 0.457584 9 N s 242 0.054016 9 N s 101 0.036746 4 C s 188 -0.030966 7 C s 217 0.027560 8 C s Vector 6 Occ=2.000000D+00 E=-1.028369D+01 MO Center= 9.6D-01, -9.5D-01, -2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565251 5 C s 118 0.452997 5 C s 126 0.050504 5 C s 122 0.033698 5 C s Vector 7 Occ=2.000000D+00 E=-1.024957D+01 MO Center= 2.3D-01, 3.5D-01, -2.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565265 4 C s 89 0.452576 4 C s 97 0.059698 4 C s 93 0.031848 4 C s 246 -0.025746 9 N s Vector 8 Occ=2.000000D+00 E=-1.024245D+01 MO Center= -1.8D+00, -6.1D-01, 8.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565263 2 C s 31 0.452933 2 C s 39 0.056687 2 C s 35 0.031982 2 C s Vector 9 Occ=2.000000D+00 E=-1.019832D+01 MO Center= -1.0D+00, -1.9D+00, 9.4D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.564326 8 C s 205 0.452204 8 C s 213 0.046506 8 C s 209 0.037042 8 C s 101 -0.031369 4 C s 217 -0.030314 8 C s 175 0.030148 7 C s 130 0.026679 5 C s Vector 10 Occ=2.000000D+00 E=-1.019057D+01 MO Center= 2.2D-01, -2.0D+00, 4.6D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.564329 7 C s 176 0.452152 7 C s 184 0.045508 7 C s 180 0.036989 7 C s 188 -0.033254 7 C s 204 -0.030320 8 C s 217 0.025754 8 C s Vector 11 Occ=2.000000D+00 E=-1.016679D+01 MO Center= -1.1D+00, 4.6D-01, 2.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565187 3 C s 60 0.452624 3 C s 188 -0.050617 7 C s 64 0.041711 3 C s 184 0.030648 7 C s 43 0.029664 2 C s 101 0.026861 4 C s 68 0.026415 3 C s Vector 12 Occ=2.000000D+00 E=-1.191090D+00 MO Center= 1.2D+00, 1.6D+00, -8.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.369117 9 N s 306 0.314986 12 O s 267 0.229163 10 O s 310 0.202896 12 O s 242 0.147109 9 N s 271 0.131060 10 O s 234 -0.129708 9 N s 302 -0.108530 12 O s 307 -0.088771 12 O px 233 -0.085744 9 N s Vector 13 Occ=2.000000D+00 E=-1.060454D+00 MO Center= 1.5D+00, -5.9D-01, -5.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.436968 6 O s 155 0.324010 6 O s 122 0.195063 5 C s 267 -0.186766 10 O s 147 -0.150897 6 O s 271 -0.126656 10 O s 126 0.111417 5 C s 146 -0.097908 6 O s 152 -0.093431 6 O px 118 -0.089295 5 C s Vector 14 Occ=2.000000D+00 E=-1.050458D+00 MO Center= 8.7D-01, 1.7D+00, -5.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.405746 10 O s 271 0.277467 10 O s 306 -0.273704 12 O s 310 -0.210456 12 O s 151 0.176819 6 O s 155 0.147143 6 O s 263 -0.136140 10 O s 239 -0.113601 9 N px 302 0.094117 12 O s 262 -0.088175 10 O s Vector 15 Occ=2.000000D+00 E=-1.010032D+00 MO Center= -2.6D+00, -6.1D-01, 1.1D+00, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466974 1 O s 10 0.366292 1 O s 35 0.204037 2 C s 2 -0.162214 1 O s 39 0.121519 2 C s 1 -0.105176 1 O s 7 0.098715 1 O px 31 -0.095328 2 C s 36 -0.084132 2 C px 209 0.078753 8 C s Vector 16 Occ=2.000000D+00 E=-8.821931D-01 MO Center= 3.9D-01, 6.5D-01, -3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.322934 4 C s 238 0.203350 9 N s 306 -0.176786 12 O s 267 -0.163223 10 O s 64 0.147635 3 C s 310 -0.148303 12 O s 97 0.141139 4 C s 271 -0.127839 10 O s 242 0.124502 9 N s 89 -0.122555 4 C s Vector 17 Occ=2.000000D+00 E=-8.204190D-01 MO Center= -2.2D-01, -1.0D+00, 3.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.286271 7 C s 209 0.275276 8 C s 238 -0.154929 9 N s 35 0.122690 2 C s 306 0.114088 12 O s 122 0.109030 5 C s 10 -0.107021 1 O s 6 -0.106111 1 O s 176 -0.106062 7 C s 184 0.104417 7 C s Vector 18 Occ=2.000000D+00 E=-7.348226D-01 MO Center= -6.2D-01, -1.2D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.320944 3 C s 180 -0.192356 7 C s 68 0.186666 3 C s 238 -0.170827 9 N s 35 0.158215 2 C s 60 -0.124806 3 C s 306 0.122468 12 O s 310 0.118276 12 O s 209 -0.117052 8 C s 6 -0.100993 1 O s Vector 19 Occ=2.000000D+00 E=-6.933361D-01 MO Center= -2.8D-02, -5.4D-01, 1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.274972 5 C s 209 -0.223525 8 C s 238 -0.167410 9 N s 35 -0.160869 2 C s 151 -0.157994 6 O s 155 -0.147081 6 O s 93 0.138005 4 C s 213 -0.137793 8 C s 217 0.131496 8 C s 6 0.115830 1 O s Vector 20 Occ=2.000000D+00 E=-6.397297D-01 MO Center= 2.4D-01, 6.7D-01, -1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.205323 4 C s 240 0.188439 9 N py 209 -0.171275 8 C s 64 0.146037 3 C s 132 -0.140574 5 C py 268 0.138893 10 O px 238 0.128797 9 N s 43 -0.125372 2 C s 180 0.125549 7 C s 236 0.125034 9 N py Vector 21 Occ=2.000000D+00 E=-6.071173D-01 MO Center= -3.1D-03, -2.0D-01, 6.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 -0.186051 7 C s 122 0.181953 5 C s 217 -0.160913 8 C s 35 0.150013 2 C s 95 -0.135708 4 C py 72 0.125496 3 C s 45 -0.120459 2 C py 64 -0.115097 3 C s 310 -0.110932 12 O s 268 0.097272 10 O px Vector 22 Occ=2.000000D+00 E=-5.592383D-01 MO Center= -6.1D-02, 3.5D-01, -8.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.193981 2 C s 188 -0.172695 7 C s 310 -0.164863 12 O s 93 -0.156801 4 C s 65 -0.140997 3 C px 306 -0.136725 12 O s 43 0.126714 2 C s 94 0.125425 4 C px 238 0.122662 9 N s 240 -0.118905 9 N py Vector 23 Occ=2.000000D+00 E=-5.243508D-01 MO Center= 6.3D-01, 3.2D-01, -3.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 0.228213 12 O s 307 0.186311 12 O px 306 0.181424 12 O s 241 0.144235 9 N pz 35 0.138178 2 C s 239 -0.135580 9 N px 303 0.130304 12 O px 311 0.129752 12 O px 124 -0.115171 5 C py 181 0.101390 7 C px Vector 24 Occ=2.000000D+00 E=-5.189547D-01 MO Center= 8.7D-01, 1.3D+00, -6.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.243947 9 N pz 101 0.217228 4 C s 43 -0.211210 2 C s 130 -0.174916 5 C s 245 0.175388 9 N pz 309 0.172038 12 O pz 237 0.160124 9 N pz 239 0.153274 9 N px 217 0.146242 8 C s 313 0.131963 12 O pz Vector 25 Occ=2.000000D+00 E=-4.974698D-01 MO Center= 1.1D-01, -3.9D-01, 3.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 -0.143572 8 C px 101 0.138353 4 C s 155 -0.136829 6 O s 152 -0.124817 6 O px 217 -0.124343 8 C s 307 -0.122437 12 O px 310 -0.119164 12 O s 37 -0.108554 2 C py 151 -0.108555 6 O s 122 0.106415 5 C s Vector 26 Occ=2.000000D+00 E=-4.928282D-01 MO Center= 4.8D-01, -5.0D-01, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 0.171103 6 O s 152 0.162849 6 O px 151 0.156561 6 O s 101 0.155102 4 C s 156 0.121951 6 O px 148 0.116624 6 O px 65 0.114698 3 C px 122 -0.112469 5 C s 211 0.109677 8 C py 307 -0.104954 12 O px Vector 27 Occ=2.000000D+00 E=-4.623229D-01 MO Center= -1.7D-02, -5.2D-01, 2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.149115 10 O s 341 0.146168 14 H s 182 -0.144227 7 C py 269 0.140176 10 O py 181 0.136729 7 C px 93 0.117747 4 C s 217 0.117795 8 C s 340 0.117429 14 H s 273 0.113709 10 O py 267 0.112924 10 O s Vector 28 Occ=2.000000D+00 E=-4.399266D-01 MO Center= -4.4D-01, -5.8D-02, 1.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.169368 1 O px 123 -0.162009 5 C px 10 -0.150303 1 O s 152 0.149048 6 O px 36 -0.143186 2 C px 11 0.133547 1 O px 130 0.134006 5 C s 269 -0.132765 10 O py 155 0.126410 6 O s 6 -0.124097 1 O s Vector 29 Occ=2.000000D+00 E=-4.304031D-01 MO Center= 5.5D-01, -5.3D-01, -1.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.203051 5 C pz 154 0.156579 6 O pz 152 0.140039 6 O px 158 0.138531 6 O pz 121 0.135226 5 C pz 182 0.127982 7 C py 156 0.116483 6 O px 270 -0.115188 10 O pz 150 0.106374 6 O pz 129 0.105434 5 C pz Vector 30 Occ=2.000000D+00 E=-4.242125D-01 MO Center= 2.9D-01, 3.2D-01, -1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.155191 4 C s 269 0.147938 10 O py 271 0.144823 10 O s 273 0.116286 10 O py 154 -0.110121 6 O pz 124 -0.107138 5 C py 268 0.106835 10 O px 130 -0.103844 5 C s 265 0.101939 10 O py 241 0.099683 9 N pz Vector 31 Occ=2.000000D+00 E=-4.104694D-01 MO Center= -1.4D+00, -7.8D-01, 7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.215805 1 O px 10 -0.158516 1 O s 11 0.158795 1 O px 3 0.153090 1 O px 36 -0.151761 2 C px 210 0.123931 8 C px 351 -0.114212 15 H s 181 -0.110597 7 C px 32 -0.106279 2 C px 6 -0.097163 1 O s Vector 32 Occ=2.000000D+00 E=-3.931201D-01 MO Center= -1.2D+00, -7.5D-01, 5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.179562 2 C pz 9 0.167600 1 O pz 13 0.153401 1 O pz 101 0.150097 4 C s 34 0.119632 2 C pz 5 0.115294 1 O pz 154 -0.115445 6 O pz 37 0.114092 2 C py 7 0.108442 1 O px 42 0.107920 2 C pz Vector 33 Occ=2.000000D+00 E=-3.853729D-01 MO Center= -8.6D-01, -8.4D-01, 5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 211 0.161901 8 C py 9 0.147149 1 O pz 45 -0.135571 2 C py 13 0.130776 1 O pz 215 0.130896 8 C py 72 0.129917 3 C s 66 0.126168 3 C py 132 0.120676 5 C py 37 -0.119376 2 C py 70 0.112194 3 C py Vector 34 Occ=2.000000D+00 E=-3.530745D-01 MO Center= 6.3D-01, 2.2D+00, -5.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.429408 4 C s 43 -0.335421 2 C s 72 0.261235 3 C s 270 0.254102 10 O pz 268 0.252196 10 O px 272 0.242546 10 O px 73 -0.236812 3 C px 274 0.230360 10 O pz 45 -0.211976 2 C py 130 -0.197874 5 C s Vector 35 Occ=2.000000D+00 E=-3.270195D-01 MO Center= 1.6D+00, 1.2D+00, -9.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.365283 12 O py 312 0.347743 12 O py 304 0.254379 12 O py 188 -0.214612 7 C s 72 -0.195083 3 C s 103 -0.172109 4 C py 43 0.165523 2 C s 73 0.165036 3 C px 74 0.159838 3 C py 217 0.152510 8 C s Vector 36 Occ=2.000000D+00 E=-3.028064D-01 MO Center= -1.1D-01, -7.2D-02, -1.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 -0.192916 4 C pz 9 0.176482 1 O pz 154 0.170064 6 O pz 13 0.167713 1 O pz 100 -0.160728 4 C pz 158 0.160605 6 O pz 309 0.138706 12 O pz 313 0.135146 12 O pz 92 -0.126904 4 C pz 5 0.121742 1 O pz Vector 37 Occ=2.000000D+00 E=-2.883583D-01 MO Center= -2.0D-01, -1.1D+00, 3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.207150 7 C pz 212 0.199390 8 C pz 187 0.175897 7 C pz 216 0.159011 8 C pz 179 0.136365 7 C pz 96 -0.133754 4 C pz 208 0.130928 8 C pz 100 -0.116378 4 C pz 309 0.107896 12 O pz 313 0.103093 12 O pz Vector 38 Occ=2.000000D+00 E=-2.766104D-01 MO Center= 1.3D+00, -6.5D-01, -4.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.331266 6 O py 157 0.324558 6 O py 101 -0.293721 4 C s 149 0.231264 6 O py 188 0.199364 7 C s 128 -0.171628 5 C py 45 0.162988 2 C py 72 -0.153135 3 C s 308 0.147605 12 O py 312 0.135650 12 O py Vector 39 Occ=2.000000D+00 E=-2.577548D-01 MO Center= -2.4D+00, -6.3D-01, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.357324 1 O py 8 0.352118 1 O py 4 0.247296 1 O py 41 -0.209569 2 C py 217 0.158515 8 C s 16 0.135696 1 O py 54 -0.114301 2 C dxy 13 -0.106523 1 O pz 211 0.106399 8 C py 9 -0.103572 1 O pz Vector 40 Occ=2.000000D+00 E=-1.950328D-01 MO Center= -4.5D-01, 3.8D-01, 4.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.207065 3 C pz 67 0.205803 3 C pz 13 -0.176918 1 O pz 245 -0.177659 9 N pz 313 0.175970 12 O pz 9 -0.172111 1 O pz 241 -0.167642 9 N pz 309 0.167291 12 O pz 63 0.138885 3 C pz 101 0.129408 4 C s Vector 41 Occ=0.000000D+00 E=-1.107340D-01 MO Center= 4.8D-01, -3.0D-01, -1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.345289 8 C s 101 0.337155 4 C s 130 -0.281594 5 C s 245 -0.228194 9 N pz 241 -0.208785 9 N pz 129 0.186654 5 C pz 220 -0.181520 8 C pz 158 -0.178730 6 O pz 188 -0.178813 7 C s 313 0.170782 12 O pz Vector 42 Occ=0.000000D+00 E=-1.094550D-02 MO Center= -1.5D-01, -5.1D-01, 2.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.231721 2 C s 75 -0.845672 3 C pz 188 -0.827835 7 C s 74 0.700850 3 C py 190 -0.659025 7 C py 72 -0.636334 3 C s 104 0.630414 4 C pz 217 0.627416 8 C s 103 -0.523271 4 C py 102 0.465959 4 C px Vector 43 Occ=0.000000D+00 E=-8.657989D-03 MO Center= -3.3D-01, 1.2D+00, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.758335 2 C s 188 -4.346035 7 C s 74 3.614149 3 C py 217 3.358900 8 C s 103 -2.860162 4 C py 190 -2.076713 7 C py 72 -2.006418 3 C s 333 -1.817915 13 H s 343 -1.463523 14 H s 45 1.413434 2 C py Vector 44 Occ=0.000000D+00 E= 7.648650D-03 MO Center= -3.1D-01, -1.9D+00, 6.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -2.822311 4 C s 43 2.659712 2 C s 343 -2.662557 14 H s 353 -2.486807 15 H s 130 2.282574 5 C s 218 -2.121021 8 C px 190 -2.060228 7 C py 72 -1.749036 3 C s 45 1.538463 2 C py 246 1.511090 9 N s Vector 45 Occ=0.000000D+00 E= 1.402994D-02 MO Center= -5.9D-01, -6.1D-01, 2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.632649 7 C s 101 -3.658206 4 C s 333 2.909740 13 H s 103 2.384985 4 C py 74 -2.308711 3 C py 130 1.687053 5 C s 73 1.400575 3 C px 217 -1.379928 8 C s 132 1.194519 5 C py 246 -1.178295 9 N s Vector 46 Occ=0.000000D+00 E= 1.724651D-02 MO Center= -8.5D-01, -1.1D+00, 5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 5.764205 8 C s 72 -4.678653 3 C s 219 3.967573 8 C py 103 -3.894182 4 C py 190 -3.667120 7 C py 353 3.428190 15 H s 188 -3.251453 7 C s 73 3.204545 3 C px 343 -3.117625 14 H s 45 3.095250 2 C py Vector 47 Occ=0.000000D+00 E= 3.265279D-02 MO Center= -1.3D-01, -4.2D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.917773 2 C s 101 -4.462670 4 C s 188 -3.348404 7 C s 246 2.836029 9 N s 130 2.250016 5 C s 72 -2.174431 3 C s 217 -2.153283 8 C s 44 1.884250 2 C px 74 1.822798 3 C py 343 1.620641 14 H s Vector 48 Occ=0.000000D+00 E= 3.847308D-02 MO Center= -9.0D-01, 2.1D-01, 4.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.984121 4 C s 188 -5.950220 7 C s 333 -5.824224 13 H s 353 4.097588 15 H s 190 -3.733123 7 C py 219 3.742085 8 C py 343 -3.280278 14 H s 102 3.005418 4 C px 73 -2.923165 3 C px 74 2.915029 3 C py Vector 49 Occ=0.000000D+00 E= 4.913783D-02 MO Center= -4.7D-01, -1.9D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -8.823856 8 C s 130 8.351569 5 C s 101 -6.777723 4 C s 43 6.214877 2 C s 103 4.122977 4 C py 44 2.939000 2 C px 353 2.667663 15 H s 343 -2.595032 14 H s 131 -2.147400 5 C px 246 -2.150034 9 N s Vector 50 Occ=0.000000D+00 E= 5.228052D-02 MO Center= 9.3D-02, 1.9D-01, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 13.915529 5 C s 217 -12.237894 8 C s 101 -9.461153 4 C s 43 9.143086 2 C s 103 5.675956 4 C py 246 -5.144438 9 N s 131 -4.900337 5 C px 44 3.898284 2 C px 218 -3.815902 8 C px 102 3.658789 4 C px Vector 51 Occ=0.000000D+00 E= 6.059605D-02 MO Center= 4.1D-01, 3.3D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.149058 2 C s 130 7.276107 5 C s 188 -7.211634 7 C s 246 -5.696589 9 N s 102 4.587392 4 C px 74 3.719952 3 C py 314 3.655092 12 O s 131 -3.578397 5 C px 132 -3.111839 5 C py 333 -2.804759 13 H s Vector 52 Occ=0.000000D+00 E= 6.800222D-02 MO Center= 3.5D-01, -9.8D-01, 2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.465295 4 C s 130 -4.266065 5 C s 217 3.068473 8 C s 43 -3.052053 2 C s 188 -3.051030 7 C s 333 -2.253566 13 H s 132 -1.816159 5 C py 73 -1.542112 3 C px 294 1.545160 11 H s 103 -1.454503 4 C py Vector 53 Occ=0.000000D+00 E= 7.875637D-02 MO Center= -4.6D-01, -3.8D-01, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 2.940707 14 H s 353 -2.712509 15 H s 103 2.583599 4 C py 190 2.492202 7 C py 44 -2.295433 2 C px 72 2.267438 3 C s 219 -2.250942 8 C py 314 -2.033290 12 O s 188 1.922281 7 C s 74 -1.890803 3 C py Vector 54 Occ=0.000000D+00 E= 8.204005D-02 MO Center= -2.7D-01, -4.9D-01, 3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.470891 4 C s 103 -5.095540 4 C py 217 4.644037 8 C s 190 -4.539109 7 C py 343 -4.052001 14 H s 43 -3.959611 2 C s 188 -3.912113 7 C s 219 3.704644 8 C py 132 -3.476911 5 C py 72 -3.058986 3 C s Vector 55 Occ=0.000000D+00 E= 8.986143D-02 MO Center= -4.3D-02, 5.0D-01, 9.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 15.530152 8 C s 43 7.921495 2 C s 45 7.705468 2 C py 72 -7.692329 3 C s 74 7.297002 3 C py 101 -5.997426 4 C s 103 -5.493515 4 C py 73 5.077425 3 C px 130 -4.302703 5 C s 132 3.649196 5 C py Vector 56 Occ=0.000000D+00 E= 1.052161D-01 MO Center= -2.5D-02, 4.3D-01, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.690946 4 C s 188 -15.840029 7 C s 132 -8.085097 5 C py 246 -5.382895 9 N s 74 4.287760 3 C py 133 3.396068 5 C pz 72 3.337773 3 C s 190 -3.354245 7 C py 102 3.198354 4 C px 103 -3.203069 4 C py Vector 57 Occ=0.000000D+00 E= 1.123457D-01 MO Center= -7.7D-01, -1.1D+00, 6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 8.430511 9 N s 45 -7.599154 2 C py 72 6.907142 3 C s 43 6.519405 2 C s 189 6.518536 7 C px 219 -5.818222 8 C py 130 -4.639384 5 C s 353 -4.538086 15 H s 314 -4.429322 12 O s 102 -4.362892 4 C px Vector 58 Occ=0.000000D+00 E= 1.152167D-01 MO Center= -6.8D-01, -1.2D+00, 4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -4.912008 8 C px 333 4.847338 13 H s 188 4.800426 7 C s 343 -4.058954 14 H s 74 -3.998741 3 C py 130 3.874844 5 C s 43 -3.755366 2 C s 190 -3.741908 7 C py 353 -2.444499 15 H s 45 2.347594 2 C py Vector 59 Occ=0.000000D+00 E= 1.185257D-01 MO Center= -1.2D-01, -1.7D+00, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 18.520037 8 C s 101 12.026538 4 C s 45 11.018109 2 C py 72 -10.722948 3 C s 190 -9.797100 7 C py 103 -9.202398 4 C py 102 7.301367 4 C px 343 -7.130860 14 H s 188 -6.751961 7 C s 219 6.530310 8 C py Vector 60 Occ=0.000000D+00 E= 1.261224D-01 MO Center= -4.2D-01, 4.0D-02, 4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -7.983089 3 C py 246 -7.970292 9 N s 72 7.414440 3 C s 188 7.013394 7 C s 103 6.693583 4 C py 43 -6.075743 2 C s 217 -5.811989 8 C s 73 -5.305605 3 C px 219 -5.240628 8 C py 275 3.860809 10 O s Vector 61 Occ=0.000000D+00 E= 1.282289D-01 MO Center= -5.7D-01, -8.5D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.526768 4 C s 43 -14.783298 2 C s 188 -12.461725 7 C s 130 -10.527797 5 C s 132 -9.527231 5 C py 217 8.807036 8 C s 73 -8.325379 3 C px 219 7.367917 8 C py 102 6.701973 4 C px 353 5.942733 15 H s Vector 62 Occ=0.000000D+00 E= 1.293992D-01 MO Center= -2.7D-01, -3.5D-01, 6.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -6.219945 4 C s 43 6.145752 2 C s 73 3.615049 3 C px 104 3.367426 4 C pz 75 -3.099423 3 C pz 246 3.070568 9 N s 72 -2.536663 3 C s 314 -2.441294 12 O s 333 2.332435 13 H s 220 2.292689 8 C pz Vector 63 Occ=0.000000D+00 E= 1.337771D-01 MO Center= -4.3D-01, -4.2D-01, 1.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.762308 7 C s 217 -28.914741 8 C s 72 27.990601 3 C s 45 -27.281425 2 C py 132 24.748352 5 C py 101 -17.654135 4 C s 73 -16.349916 3 C px 74 -15.987482 3 C py 43 -15.702854 2 C s 103 15.275931 4 C py Vector 64 Occ=0.000000D+00 E= 1.392630D-01 MO Center= -1.3D+00, -1.4D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.230397 2 C s 45 -9.928682 2 C py 72 9.544311 3 C s 218 7.911599 8 C px 132 7.789555 5 C py 217 -7.087786 8 C s 101 -6.588871 4 C s 219 -6.558999 8 C py 46 6.156878 2 C pz 333 -5.753222 13 H s Vector 65 Occ=0.000000D+00 E= 1.456304D-01 MO Center= -3.9D-01, -2.2D+00, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 17.258777 8 C s 130 -13.844942 5 C s 103 -10.799829 4 C py 188 -10.476706 7 C s 190 -10.185894 7 C py 353 9.086403 15 H s 219 8.999228 8 C py 343 -8.721124 14 H s 189 8.013735 7 C px 74 6.626842 3 C py Vector 66 Occ=0.000000D+00 E= 1.467685D-01 MO Center= -2.4D-01, -5.8D-01, 7.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 6.834207 3 C px 217 4.834681 8 C s 343 -4.744185 14 H s 220 -4.674617 8 C pz 104 4.420336 4 C pz 353 4.280276 15 H s 333 4.256183 13 H s 219 3.920241 8 C py 133 -3.772839 5 C pz 72 -3.749923 3 C s Vector 67 Occ=0.000000D+00 E= 1.681824D-01 MO Center= -2.5D-01, -2.4D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.495977 4 C s 246 -16.680233 9 N s 188 -13.682105 7 C s 73 -11.624013 3 C px 45 -10.601075 2 C py 102 9.532659 4 C px 217 -8.819199 8 C s 72 8.642921 3 C s 190 -7.591883 7 C py 314 7.529605 12 O s Vector 68 Occ=0.000000D+00 E= 1.689671D-01 MO Center= -1.6D-01, -3.7D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.740818 4 C s 43 -19.855685 2 C s 130 -14.078463 5 C s 246 -9.853537 9 N s 217 7.963620 8 C s 132 -7.377670 5 C py 44 -6.925947 2 C px 72 5.974030 3 C s 275 5.536375 10 O s 218 5.317282 8 C px Vector 69 Occ=0.000000D+00 E= 1.771342D-01 MO Center= -5.8D-01, -9.3D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -19.557859 8 C s 130 18.310930 5 C s 101 -12.334287 4 C s 188 9.963840 7 C s 220 6.073798 8 C pz 189 -5.781984 7 C px 75 4.769797 3 C pz 218 -4.155817 8 C px 46 -4.002372 2 C pz 190 -3.568825 7 C py Vector 70 Occ=0.000000D+00 E= 1.830864D-01 MO Center= -4.6D-01, 2.0D-01, -1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -52.309191 8 C s 101 51.531925 4 C s 43 -37.886415 2 C s 72 34.536930 3 C s 45 -29.017646 2 C py 73 -24.349373 3 C px 132 -17.842382 5 C py 74 -16.293389 3 C py 75 14.841581 3 C pz 189 -14.409018 7 C px Vector 71 Occ=0.000000D+00 E= 1.861277D-01 MO Center= -1.7D-01, -3.3D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -63.216614 7 C s 43 59.200091 2 C s 218 19.642973 8 C px 102 14.352153 4 C px 217 14.155368 8 C s 130 -12.796318 5 C s 219 -12.750980 8 C py 103 -11.937861 4 C py 74 11.824527 3 C py 189 11.715657 7 C px Vector 72 Occ=0.000000D+00 E= 1.890345D-01 MO Center= -2.8D-01, -5.1D-01, 2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 55.644394 8 C s 130 -42.494039 5 C s 43 -27.355746 2 C s 101 14.487110 4 C s 188 12.638748 7 C s 45 12.114329 2 C py 189 11.714036 7 C px 72 -11.041836 3 C s 132 8.685897 5 C py 103 -8.509941 4 C py Vector 73 Occ=0.000000D+00 E= 1.921963D-01 MO Center= -1.0D-02, 3.8D-01, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.276974 4 C s 43 -20.299064 2 C s 130 -19.843598 5 C s 217 16.012952 8 C s 103 -11.143506 4 C py 188 -10.074139 7 C s 275 -7.043343 10 O s 248 6.439914 9 N py 219 6.286983 8 C py 131 6.067397 5 C px Vector 74 Occ=0.000000D+00 E= 1.978891D-01 MO Center= -2.0D-03, 3.6D-01, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.436778 4 C s 43 -23.357937 2 C s 188 -21.242793 7 C s 103 -17.835245 4 C py 246 15.745776 9 N s 130 -13.611799 5 C s 132 -10.796227 5 C py 45 -7.671244 2 C py 190 -7.685828 7 C py 73 -7.628181 3 C px Vector 75 Occ=0.000000D+00 E= 2.120351D-01 MO Center= 6.7D-03, 5.4D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 51.042428 5 C s 101 -34.956503 4 C s 218 -30.387027 8 C px 188 29.441578 7 C s 45 27.535521 2 C py 189 -24.740644 7 C px 72 -24.462614 3 C s 73 19.747122 3 C px 219 18.326454 8 C py 217 -17.305512 8 C s Vector 76 Occ=0.000000D+00 E= 2.179105D-01 MO Center= 1.5D-01, 2.2D-01, 1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 32.508779 8 C s 130 -29.445972 5 C s 189 11.178555 7 C px 218 10.733107 8 C px 188 -10.127770 7 C s 43 7.917978 2 C s 191 -7.941222 7 C pz 132 7.146873 5 C py 74 7.099721 3 C py 73 6.540184 3 C px Vector 77 Occ=0.000000D+00 E= 2.342472D-01 MO Center= -7.5D-01, -7.9D-01, 7.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 47.529907 5 C s 45 45.027104 2 C py 218 -43.976459 8 C px 72 -41.364184 3 C s 219 36.753156 8 C py 189 -35.587780 7 C px 132 -24.980919 5 C py 191 24.166233 7 C pz 43 -22.718895 2 C s 73 22.571773 3 C px Vector 78 Occ=0.000000D+00 E= 2.434539D-01 MO Center= -2.2D-01, -6.1D-01, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 35.189635 5 C s 72 -26.355561 3 C s 132 -25.523012 5 C py 189 -25.231831 7 C px 45 24.118439 2 C py 188 -20.491483 7 C s 218 -18.450002 8 C px 219 17.712179 8 C py 191 16.998955 7 C pz 73 15.588695 3 C px Vector 79 Occ=0.000000D+00 E= 2.487046D-01 MO Center= -9.5D-01, -6.2D-01, 5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 15.702183 8 C s 101 9.796637 4 C s 72 -8.443541 3 C s 218 -8.376641 8 C px 45 7.625612 2 C py 246 -6.775547 9 N s 102 6.627552 4 C px 190 -5.811095 7 C py 188 -5.700107 7 C s 46 -4.775222 2 C pz Vector 80 Occ=0.000000D+00 E= 2.548402D-01 MO Center= 2.9D-01, 1.6D+00, -8.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 13.445118 5 C s 73 11.444964 3 C px 72 -10.497197 3 C s 45 10.304193 2 C py 218 -8.435148 8 C px 101 -8.340488 4 C s 189 -7.831450 7 C px 74 7.352336 3 C py 219 7.388733 8 C py 190 -6.579541 7 C py Vector 81 Occ=0.000000D+00 E= 2.580675D-01 MO Center= 6.4D-01, 7.1D-02, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.480830 4 C s 246 -17.963137 9 N s 43 -15.812171 2 C s 132 -11.658511 5 C py 130 10.419206 5 C s 218 -10.433368 8 C px 190 -9.343440 7 C py 189 -9.218774 7 C px 102 8.941837 4 C px 191 7.975050 7 C pz Vector 82 Occ=0.000000D+00 E= 2.592457D-01 MO Center= 1.2D+00, 3.9D-02, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 30.797776 5 C s 217 -18.832723 8 C s 43 12.942046 2 C s 101 -13.004395 4 C s 189 -12.627217 7 C px 72 -10.413319 3 C s 218 -9.799041 8 C px 73 9.063754 3 C px 131 -7.965432 5 C px 219 7.892452 8 C py Vector 83 Occ=0.000000D+00 E= 2.716722D-01 MO Center= -8.3D-01, 7.0D-01, 2.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.922113 4 C s 130 -32.750993 5 C s 72 27.312789 3 C s 73 -26.608365 3 C px 45 -26.039026 2 C py 218 20.525374 8 C px 43 -18.267157 2 C s 189 12.134155 7 C px 75 9.514148 3 C pz 188 -8.814780 7 C s Vector 84 Occ=0.000000D+00 E= 2.799158D-01 MO Center= -1.1D+00, 3.0D-01, 3.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 44.315481 4 C s 43 -25.120478 2 C s 132 -13.562331 5 C py 188 -11.732096 7 C s 44 -8.445372 2 C px 246 -7.608698 9 N s 130 -7.272208 5 C s 189 -7.287598 7 C px 217 7.134093 8 C s 219 6.481782 8 C py Vector 85 Occ=0.000000D+00 E= 2.851306D-01 MO Center= -4.2D-01, -6.0D-01, 3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -25.810886 4 C s 43 25.258315 2 C s 217 24.134962 8 C s 73 12.076694 3 C px 74 11.860464 3 C py 190 10.704692 7 C py 132 9.970724 5 C py 219 -8.648067 8 C py 72 -8.575406 3 C s 130 -8.416900 5 C s Vector 86 Occ=0.000000D+00 E= 2.890302D-01 MO Center= 3.6D-01, -9.3D-02, -2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.356522 4 C s 217 -20.819852 8 C s 73 -17.944524 3 C px 188 -16.046813 7 C s 45 -15.752495 2 C py 72 14.422419 3 C s 247 -9.209586 9 N px 74 -8.674814 3 C py 132 -8.057011 5 C py 46 7.314719 2 C pz Vector 87 Occ=0.000000D+00 E= 2.919835D-01 MO Center= 9.5D-01, -2.3D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.408220 7 C s 43 -23.625302 2 C s 218 -21.660078 8 C px 45 20.901554 2 C py 219 17.732494 8 C py 101 -14.724575 4 C s 72 -14.137416 3 C s 73 11.817581 3 C px 130 11.861507 5 C s 190 -10.407850 7 C py Vector 88 Occ=0.000000D+00 E= 3.045152D-01 MO Center= -8.9D-01, 7.2D-02, 4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.649242 4 C s 188 -9.581031 7 C s 190 -7.178007 7 C py 102 6.432565 4 C px 46 -5.424621 2 C pz 247 -5.405596 9 N px 132 -5.255486 5 C py 248 4.960909 9 N py 103 -4.886245 4 C py 130 4.859118 5 C s Vector 89 Occ=0.000000D+00 E= 3.063710D-01 MO Center= 8.3D-01, 5.1D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 22.888015 8 C s 103 -15.665568 4 C py 190 -12.554436 7 C py 72 -11.910440 3 C s 188 -11.141859 7 C s 101 9.927886 4 C s 219 8.784399 8 C py 45 8.067859 2 C py 74 7.624977 3 C py 130 -7.627311 5 C s Vector 90 Occ=0.000000D+00 E= 3.112274D-01 MO Center= 3.0D-01, -5.1D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 50.441003 8 C s 188 -45.319167 7 C s 43 38.916331 2 C s 130 -37.521558 5 C s 189 26.385849 7 C px 103 -23.313537 4 C py 101 18.362842 4 C s 218 18.155800 8 C px 74 16.495621 3 C py 102 11.892862 4 C px Vector 91 Occ=0.000000D+00 E= 3.202671D-01 MO Center= -3.6D-01, -5.7D-01, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.419048 4 C s 188 -38.313132 7 C s 132 -26.021431 5 C py 130 17.209001 5 C s 189 -15.839555 7 C px 217 -15.049677 8 C s 190 -13.658750 7 C py 219 12.392373 8 C py 103 -11.654487 4 C py 191 11.287403 7 C pz Vector 92 Occ=0.000000D+00 E= 3.227744D-01 MO Center= -7.7D-01, 8.8D-02, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.513046 2 C s 217 18.346105 8 C s 130 -14.540070 5 C s 101 -10.932796 4 C s 218 10.624639 8 C px 189 10.306117 7 C px 74 9.151690 3 C py 188 -7.993085 7 C s 72 -7.261253 3 C s 73 7.292114 3 C px Vector 93 Occ=0.000000D+00 E= 3.341073D-01 MO Center= -1.7D-02, -2.3D-01, -1.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 -33.066503 5 C py 45 31.257423 2 C py 188 -30.421442 7 C s 72 -29.983773 3 C s 101 29.936947 4 C s 217 29.067407 8 C s 219 20.334929 8 C py 73 17.683489 3 C px 189 -17.378372 7 C px 102 16.321183 4 C px Vector 94 Occ=0.000000D+00 E= 3.494783D-01 MO Center= 1.1D+00, -3.0D-01, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.462241 4 C s 130 21.186266 5 C s 132 -21.095505 5 C py 188 -19.296842 7 C s 190 -18.674350 7 C py 189 -17.483523 7 C px 191 14.785585 7 C pz 219 14.737729 8 C py 218 -14.149695 8 C px 103 -13.248753 4 C py Vector 95 Occ=0.000000D+00 E= 3.575491D-01 MO Center= -6.0D-01, -1.2D-01, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 44.530444 2 C s 101 -36.543047 4 C s 130 34.233065 5 C s 102 18.171781 4 C px 72 -16.421468 3 C s 44 13.141895 2 C px 74 12.202916 3 C py 131 -11.709287 5 C px 45 11.385390 2 C py 217 -11.152140 8 C s Vector 96 Occ=0.000000D+00 E= 3.653835D-01 MO Center= -6.0D-01, -1.1D+00, 5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 53.343191 8 C s 130 -44.271930 5 C s 43 -27.219030 2 C s 101 18.130477 4 C s 219 14.007000 8 C py 45 12.801848 2 C py 72 -11.858451 3 C s 103 -9.669385 4 C py 44 -9.508089 2 C px 132 8.587769 5 C py Vector 97 Occ=0.000000D+00 E= 3.756273D-01 MO Center= 4.1D-01, 3.7D-02, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.562659 7 C s 101 -27.137633 4 C s 217 -23.984565 8 C s 130 18.847197 5 C s 132 14.524572 5 C py 246 -11.637323 9 N s 103 10.126438 4 C py 102 -9.583857 4 C px 275 9.003558 10 O s 72 8.449799 3 C s Vector 98 Occ=0.000000D+00 E= 3.836226D-01 MO Center= -5.0D-01, -2.7D-01, 8.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 21.338312 5 C s 45 18.359151 2 C py 72 -17.428796 3 C s 101 -16.874839 4 C s 73 15.657931 3 C px 74 15.003303 3 C py 218 -14.197359 8 C px 75 -11.383279 3 C pz 189 -11.323342 7 C px 188 7.601455 7 C s Vector 99 Occ=0.000000D+00 E= 3.882632D-01 MO Center= 3.3D-01, 8.7D-01, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 65.869213 4 C s 43 -48.031194 2 C s 130 -41.340124 5 C s 72 31.641917 3 C s 73 -28.502921 3 C px 45 -27.424912 2 C py 246 -20.741807 9 N s 74 -18.949562 3 C py 218 16.937918 8 C px 75 16.540289 3 C pz Vector 100 Occ=0.000000D+00 E= 4.011800D-01 MO Center= -1.5D-01, -1.1D+00, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 17.098161 3 C s 190 15.608619 7 C py 219 -15.397612 8 C py 45 -14.419715 2 C py 73 -13.007078 3 C px 217 -12.403967 8 C s 74 -11.777301 3 C py 103 10.795105 4 C py 188 9.980513 7 C s 75 8.975930 3 C pz Vector 101 Occ=0.000000D+00 E= 4.024593D-01 MO Center= -5.9D-01, -9.7D-01, 4.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 13.908083 5 C s 217 -11.921045 8 C s 43 8.394966 2 C s 39 7.618815 2 C s 213 6.983877 8 C s 131 -5.023225 5 C px 132 -4.575912 5 C py 188 -4.578749 7 C s 102 4.404613 4 C px 218 -4.044879 8 C px Vector 102 Occ=0.000000D+00 E= 4.272935D-01 MO Center= -1.4D-01, -3.5D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 21.876525 8 C s 246 20.507589 9 N s 275 -15.174803 10 O s 103 -13.563910 4 C py 72 -13.082326 3 C s 45 10.336017 2 C py 73 9.974466 3 C px 43 -9.548906 2 C s 248 8.484917 9 N py 130 -8.244521 5 C s Vector 103 Occ=0.000000D+00 E= 4.431759D-01 MO Center= -5.2D-01, -6.9D-03, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 28.009052 5 C s 217 -20.729219 8 C s 246 -17.967208 9 N s 101 -15.628405 4 C s 43 15.512115 2 C s 68 12.326636 3 C s 314 9.947546 12 O s 102 9.175390 4 C px 103 8.808935 4 C py 189 -8.827198 7 C px Vector 104 Occ=0.000000D+00 E= 4.566788D-01 MO Center= 2.4D-01, -9.5D-02, 4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 15.468113 8 C s 188 13.666868 7 C s 314 -13.551411 12 O s 247 12.429713 9 N px 130 -11.197445 5 C s 275 7.937279 10 O s 43 -7.455436 2 C s 102 -7.125275 4 C px 73 7.055929 3 C px 97 6.151400 4 C s Vector 105 Occ=0.000000D+00 E= 4.672914D-01 MO Center= 5.9D-01, 6.3D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -20.812054 8 C s 314 -20.341782 12 O s 275 19.166902 10 O s 130 18.943262 5 C s 247 14.890367 9 N px 248 -13.328066 9 N py 132 -13.216757 5 C py 189 -12.089821 7 C px 218 -7.127692 8 C px 191 6.524785 7 C pz Vector 106 Occ=0.000000D+00 E= 4.892189D-01 MO Center= 2.0D-01, -7.6D-01, -8.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.592454 4 C s 246 -21.891523 9 N s 314 18.153697 12 O s 188 -12.984594 7 C s 217 11.346755 8 C s 102 10.674437 4 C px 247 -9.816093 9 N px 126 7.407602 5 C s 132 -6.043309 5 C py 73 -5.846605 3 C px Vector 107 Occ=0.000000D+00 E= 5.001368D-01 MO Center= -2.9D-01, 4.5D-01, 1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.910872 4 C s 130 -13.604964 5 C s 188 -12.897061 7 C s 45 -11.763405 2 C py 246 11.012173 9 N s 218 9.971956 8 C px 72 8.626547 3 C s 275 -7.363168 10 O s 103 -5.935288 4 C py 184 5.890105 7 C s Vector 108 Occ=0.000000D+00 E= 5.030549D-01 MO Center= -7.4D-02, -1.0D+00, 5.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.736468 4 C s 188 -13.685889 7 C s 132 -13.031998 5 C py 217 -10.254206 8 C s 130 9.521902 5 C s 189 -7.986671 7 C px 191 5.570086 7 C pz 190 -5.004945 7 C py 72 4.264410 3 C s 133 4.249337 5 C pz Vector 109 Occ=0.000000D+00 E= 5.197456D-01 MO Center= -2.0D-01, -2.0D+00, 5.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.734924 2 C s 101 -2.717220 4 C s 72 -2.151059 3 C s 73 2.046284 3 C px 217 1.818325 8 C s 39 -1.708381 2 C s 188 -1.614671 7 C s 275 -1.467180 10 O s 184 1.131848 7 C s 46 -1.033732 2 C pz Vector 110 Occ=0.000000D+00 E= 5.333369D-01 MO Center= -1.3D+00, -9.3D-01, 7.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 39.929798 3 C s 217 -36.171539 8 C s 45 -35.509807 2 C py 73 -25.286640 3 C px 219 -19.802248 8 C py 218 18.703505 8 C px 74 -18.555901 3 C py 132 17.574409 5 C py 188 16.170374 7 C s 103 15.429631 4 C py Vector 111 Occ=0.000000D+00 E= 5.408085D-01 MO Center= 1.1D-01, -4.1D-02, -6.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.076955 4 C s 130 9.492060 5 C s 39 -6.837417 2 C s 126 -5.183930 5 C s 189 -5.206912 7 C px 45 5.017660 2 C py 73 4.204533 3 C px 217 -4.026022 8 C s 246 -3.933673 9 N s 218 -3.807404 8 C px Vector 112 Occ=0.000000D+00 E= 5.586855D-01 MO Center= -9.3D-01, 2.0D-01, 4.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -12.055780 8 C s 130 11.267370 5 C s 246 -6.852888 9 N s 189 -6.450488 7 C px 39 -4.600005 2 C s 68 3.963849 3 C s 333 3.830184 13 H s 219 3.790476 8 C py 132 -3.765342 5 C py 190 -3.644799 7 C py Vector 113 Occ=0.000000D+00 E= 5.736029D-01 MO Center= -3.7D-01, -6.0D-01, 2.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.502792 7 C s 130 -9.288092 5 C s 97 -8.829816 4 C s 213 -8.176492 8 C s 219 -6.830654 8 C py 45 -6.109477 2 C py 189 6.101730 7 C px 43 5.614404 2 C s 246 5.153916 9 N s 188 -4.552092 7 C s Vector 114 Occ=0.000000D+00 E= 5.746101D-01 MO Center= 2.9D-02, -2.8D-01, 1.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.348960 7 C s 43 -14.647114 2 C s 132 10.595838 5 C py 246 -10.381524 9 N s 126 8.716613 5 C s 314 8.751620 12 O s 184 -7.869008 7 C s 130 -6.796223 5 C s 73 -6.282387 3 C px 103 6.064821 4 C py Vector 115 Occ=0.000000D+00 E= 5.836673D-01 MO Center= -1.8D-01, -4.6D-01, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 15.129044 5 C s 132 -11.102645 5 C py 217 -9.095708 8 C s 189 -8.372557 7 C px 190 -8.224746 7 C py 218 -7.770036 8 C px 191 7.594376 7 C pz 219 6.754628 8 C py 72 -6.280187 3 C s 45 5.443483 2 C py Vector 116 Occ=0.000000D+00 E= 5.929785D-01 MO Center= -3.1D-01, -7.7D-02, -1.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.360435 3 C s 97 11.172735 4 C s 217 -10.632741 8 C s 45 -10.294604 2 C py 219 -9.736005 8 C py 188 -9.467284 7 C s 126 -7.389437 5 C s 218 6.994853 8 C px 246 -6.822807 9 N s 43 6.500946 2 C s Vector 117 Occ=0.000000D+00 E= 6.046548D-01 MO Center= -6.8D-01, 3.6D-01, 2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 -9.926404 5 C py 130 9.179970 5 C s 189 -7.549098 7 C px 101 7.226819 4 C s 190 -7.077523 7 C py 218 -6.477643 8 C px 45 6.342358 2 C py 246 -6.328403 9 N s 188 -6.053637 7 C s 219 6.071249 8 C py Vector 118 Occ=0.000000D+00 E= 6.094890D-01 MO Center= -2.7D-01, -8.9D-01, 4.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.711199 7 C s 246 8.483699 9 N s 43 -7.724298 2 C s 132 7.318397 5 C py 275 -6.213286 10 O s 130 -5.656679 5 C s 97 -5.385198 4 C s 189 4.616931 7 C px 217 4.005895 8 C s 102 -3.915616 4 C px Vector 119 Occ=0.000000D+00 E= 6.192625D-01 MO Center= -7.9D-02, -1.1D+00, 3.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.972591 2 C s 39 -6.122680 2 C s 101 -4.718616 4 C s 213 3.839341 8 C s 188 -2.956773 7 C s 275 2.389827 10 O s 130 2.007400 5 C s 248 -2.004359 9 N py 73 1.978535 3 C px 129 -1.838196 5 C pz Vector 120 Occ=0.000000D+00 E= 6.293218D-01 MO Center= -1.1D+00, -7.9D-01, 8.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.762775 2 C s 213 -12.985523 8 C s 43 -9.215600 2 C s 101 9.260902 4 C s 73 -8.134256 3 C px 217 -5.526267 8 C s 35 -5.433146 2 C s 68 -5.256191 3 C s 246 -5.223764 9 N s 189 -4.807223 7 C px Vector 121 Occ=0.000000D+00 E= 6.359881D-01 MO Center= 8.3D-02, -7.0D-01, -2.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.687704 2 C s 217 -18.723470 8 C s 101 -17.793291 4 C s 45 -10.109022 2 C py 219 -9.463465 8 C py 130 8.988514 5 C s 218 8.467275 8 C px 126 8.267443 5 C s 103 8.027003 4 C py 190 7.270560 7 C py Vector 122 Occ=0.000000D+00 E= 6.427193D-01 MO Center= -7.8D-01, -4.7D-01, 2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.681915 2 C s 213 -5.276067 8 C s 184 4.222799 7 C s 126 -4.063866 5 C s 247 -3.965384 9 N px 102 3.250915 4 C px 314 3.200350 12 O s 73 -3.004741 3 C px 68 -2.531826 3 C s 97 2.480270 4 C s Vector 123 Occ=0.000000D+00 E= 6.552355D-01 MO Center= -3.3D-01, -6.8D-02, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.249804 4 C s 126 10.498071 5 C s 73 -9.701806 3 C px 68 9.147709 3 C s 188 -8.778638 7 C s 45 -8.649406 2 C py 184 -8.454258 7 C s 97 -8.250253 4 C s 130 -7.810600 5 C s 43 -7.575255 2 C s Vector 124 Occ=0.000000D+00 E= 6.740875D-01 MO Center= -8.1D-01, -7.1D-01, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.951122 4 C s 188 -19.773135 7 C s 126 -14.777634 5 C s 130 -13.480800 5 C s 217 12.374920 8 C s 103 -11.912916 4 C py 74 9.026268 3 C py 184 9.066996 7 C s 219 8.981664 8 C py 213 -7.757814 8 C s Vector 125 Occ=0.000000D+00 E= 6.767892D-01 MO Center= -4.6D-01, -8.4D-01, 3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.962843 5 C s 68 6.055992 3 C s 213 5.526693 8 C s 218 -4.827485 8 C px 314 -4.814452 12 O s 246 4.691605 9 N s 97 -4.661511 4 C s 352 -4.338211 15 H s 219 -4.300053 8 C py 98 4.069768 4 C px Vector 126 Occ=0.000000D+00 E= 6.892721D-01 MO Center= 2.0D-01, -1.4D+00, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -24.631684 8 C s 188 23.545739 7 C s 43 -16.755151 2 C s 103 15.233169 4 C py 190 14.977829 7 C py 101 -14.061463 4 C s 74 -11.167360 3 C py 102 -11.026804 4 C px 72 10.548029 3 C s 126 -10.490642 5 C s Vector 127 Occ=0.000000D+00 E= 6.991622D-01 MO Center= -1.7D-01, -7.7D-01, 2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 16.273832 5 C s 43 10.823707 2 C s 217 -7.085327 8 C s 218 -6.951718 8 C px 97 6.357299 4 C s 74 6.181773 3 C py 126 -6.197632 5 C s 39 5.187578 2 C s 68 4.914284 3 C s 188 -4.615669 7 C s Vector 128 Occ=0.000000D+00 E= 7.084032D-01 MO Center= -4.3D-01, -2.5D-01, 2.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.869769 4 C s 188 -8.603110 7 C s 246 -7.553132 9 N s 217 -6.473721 8 C s 130 6.310593 5 C s 132 -6.252542 5 C py 43 5.755784 2 C s 126 5.223267 5 C s 184 -5.001277 7 C s 101 4.910597 4 C s Vector 129 Occ=0.000000D+00 E= 7.169382D-01 MO Center= -3.9D-01, 6.6D-02, 1.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.051018 7 C s 217 -17.093642 8 C s 101 -16.948342 4 C s 97 -13.976716 4 C s 74 -11.338251 3 C py 72 10.549057 3 C s 132 10.433189 5 C py 102 -9.369802 4 C px 219 -9.139135 8 C py 246 9.150491 9 N s Vector 130 Occ=0.000000D+00 E= 7.307442D-01 MO Center= -7.1D-01, -4.3D-01, 5.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 17.717050 2 C py 218 -15.886475 8 C px 43 -15.323729 2 C s 219 14.609590 8 C py 72 -14.451576 3 C s 130 12.556555 5 C s 189 -12.081168 7 C px 68 -11.079544 3 C s 184 -9.951856 7 C s 213 9.611573 8 C s Vector 131 Occ=0.000000D+00 E= 7.591487D-01 MO Center= 8.4D-02, 1.9D-01, -3.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -19.744117 5 C s 101 18.865955 4 C s 217 18.163505 8 C s 213 -10.392818 8 C s 188 -9.034599 7 C s 246 -8.746188 9 N s 242 7.934788 9 N s 218 6.225364 8 C px 43 -5.837250 2 C s 189 4.999631 7 C px Vector 132 Occ=0.000000D+00 E= 7.787381D-01 MO Center= 2.0D-01, -6.3D-03, 5.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.642875 4 C s 132 -12.598632 5 C py 68 11.064815 3 C s 219 10.222828 8 C py 97 -10.149716 4 C s 188 -9.819924 7 C s 43 -9.162511 2 C s 184 -9.002176 7 C s 190 -8.958380 7 C py 213 8.668097 8 C s Vector 133 Occ=0.000000D+00 E= 7.809316D-01 MO Center= -4.5D-01, -1.8D-01, 5.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.750161 5 C s 188 9.773302 7 C s 101 -8.763634 4 C s 45 7.768452 2 C py 73 7.725046 3 C px 184 -7.346390 7 C s 218 -7.191739 8 C px 72 -6.392631 3 C s 126 5.370987 5 C s 214 5.041735 8 C px Vector 134 Occ=0.000000D+00 E= 7.972296D-01 MO Center= -2.9D-01, -3.4D-01, 4.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.196432 3 C s 184 -7.270126 7 C s 39 -6.033021 2 C s 217 -5.761535 8 C s 97 -5.683732 4 C s 41 -4.776428 2 C py 188 4.107271 7 C s 70 -3.721434 3 C py 101 -3.689279 4 C s 246 3.644636 9 N s Vector 135 Occ=0.000000D+00 E= 8.064848D-01 MO Center= -8.9D-02, -3.4D-01, 2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.992932 7 C s 213 -6.712640 8 C s 217 -6.686251 8 C s 43 -6.579373 2 C s 130 5.751922 5 C s 41 -5.579477 2 C py 39 5.012952 2 C s 184 4.880020 7 C s 126 -4.639625 5 C s 242 4.327091 9 N s Vector 136 Occ=0.000000D+00 E= 8.230305D-01 MO Center= -2.9D-01, -4.0D-01, 2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.917698 2 C s 101 -12.736115 4 C s 68 -10.317983 3 C s 72 -9.266709 3 C s 130 8.376927 5 C s 45 6.829897 2 C py 73 6.378760 3 C px 242 5.809201 9 N s 188 -4.932927 7 C s 39 4.837541 2 C s Vector 137 Occ=0.000000D+00 E= 8.303113D-01 MO Center= -2.3D-01, -8.2D-01, 9.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 19.817230 8 C s 68 -13.135784 3 C s 43 12.328238 2 C s 97 11.386717 4 C s 130 -10.456353 5 C s 188 -10.346563 7 C s 72 -8.092460 3 C s 189 7.028183 7 C px 127 6.851178 5 C px 103 -6.792575 4 C py Vector 138 Occ=0.000000D+00 E= 8.449365D-01 MO Center= 3.7D-01, 7.4D-01, -3.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.848662 4 C s 130 -7.321033 5 C s 217 6.453722 8 C s 188 -4.609274 7 C s 104 4.071422 4 C pz 73 -3.825613 3 C px 103 -3.619975 4 C py 128 3.493329 5 C py 184 3.404908 7 C s 189 3.288366 7 C px Vector 139 Occ=0.000000D+00 E= 8.938106D-01 MO Center= -8.1D-02, 8.3D-01, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 15.932320 8 C s 130 -10.692965 5 C s 246 -6.775131 9 N s 74 6.121539 3 C py 40 6.017264 2 C px 242 5.477886 9 N s 43 5.272680 2 C s 189 5.292204 7 C px 98 -4.624437 4 C px 188 -4.210776 7 C s Vector 140 Occ=0.000000D+00 E= 8.986667D-01 MO Center= -4.6D-01, 3.7D-01, 1.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.893487 4 C s 188 -13.869110 7 C s 130 -12.442044 5 C s 98 11.689574 4 C px 69 11.272298 3 C px 217 11.138343 8 C s 41 9.427678 2 C py 128 -9.137815 5 C py 184 -6.912857 7 C s 246 -6.937104 9 N s Vector 141 Occ=0.000000D+00 E= 9.087508D-01 MO Center= -1.8D-01, -3.2D-01, 7.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 -7.936442 5 C py 68 7.762495 3 C s 99 -6.132254 4 C py 126 -6.033021 5 C s 98 5.986324 4 C px 101 5.893225 4 C s 130 -5.255243 5 C s 97 4.800639 4 C s 188 -4.766910 7 C s 213 -3.812465 8 C s Vector 142 Occ=0.000000D+00 E= 9.320419D-01 MO Center= -5.9D-01, -3.7D-01, 3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.413264 4 C s 97 10.321637 4 C s 242 -7.643952 9 N s 188 -7.384897 7 C s 217 6.103594 8 C s 184 -5.689133 7 C s 103 -4.794573 4 C py 246 -4.610503 9 N s 41 -4.398597 2 C py 69 -4.067235 3 C px Vector 143 Occ=0.000000D+00 E= 9.437359D-01 MO Center= 2.9D-01, -1.1D-01, -1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -7.415112 5 C s 101 7.011217 4 C s 217 5.719446 8 C s 43 -5.457549 2 C s 242 4.743986 9 N s 184 4.304012 7 C s 39 -4.211438 2 C s 128 4.180684 5 C py 103 -4.109879 4 C py 127 4.054129 5 C px Vector 144 Occ=0.000000D+00 E= 9.493923D-01 MO Center= -2.0D-01, -9.8D-02, 3.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 19.802606 5 C s 43 18.996644 2 C s 101 -16.524729 4 C s 217 -10.078164 8 C s 127 8.384813 5 C px 159 -7.047533 6 O s 40 -6.366840 2 C px 14 -5.858207 1 O s 242 5.817973 9 N s 218 -5.546625 8 C px Vector 145 Occ=0.000000D+00 E= 9.746022D-01 MO Center= -1.5D-01, -1.5D-01, 6.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.678591 4 C s 188 -13.349437 7 C s 242 9.582546 9 N s 213 6.940290 8 C s 99 -6.841147 4 C py 184 -6.630751 7 C s 132 -6.379796 5 C py 130 -5.791686 5 C s 217 5.285935 8 C s 97 -5.075193 4 C s Vector 146 Occ=0.000000D+00 E= 9.966336D-01 MO Center= 2.0D-01, 5.4D-03, 1.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.238831 9 N s 213 8.894560 8 C s 188 -5.836103 7 C s 99 -5.517601 4 C py 43 5.430537 2 C s 97 -5.219637 4 C s 72 -4.994109 3 C s 184 -4.900901 7 C s 186 -4.567086 7 C py 130 4.399595 5 C s Vector 147 Occ=0.000000D+00 E= 1.012748D+00 MO Center= 1.3D-01, 1.7D-01, 9.1D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.351068 4 C s 217 -5.131549 8 C s 275 4.205034 10 O s 242 4.093984 9 N s 184 4.070823 7 C s 271 -3.911099 10 O s 126 -3.818274 5 C s 99 -3.733138 4 C py 188 -3.616225 7 C s 132 -3.561594 5 C py Vector 148 Occ=0.000000D+00 E= 1.022799D+00 MO Center= -1.7D-01, 1.1D-01, 7.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.247012 3 C s 99 6.829455 4 C py 130 5.905241 5 C s 217 -5.848983 8 C s 242 -5.872117 9 N s 126 5.816810 5 C s 43 5.173788 2 C s 39 -5.077125 2 C s 246 -4.716051 9 N s 70 -4.306655 3 C py Vector 149 Occ=0.000000D+00 E= 1.042494D+00 MO Center= -2.7D-01, -2.4D-01, 2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -15.573228 8 C s 97 14.441034 4 C s 184 12.039327 7 C s 39 11.371041 2 C s 126 -10.632737 5 C s 68 -10.350923 3 C s 188 8.247598 7 C s 40 6.101699 2 C px 186 5.859884 7 C py 215 -5.860398 8 C py Vector 150 Occ=0.000000D+00 E= 1.047108D+00 MO Center= -1.0D-01, -5.3D-01, 9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.152279 3 C s 188 9.214552 7 C s 101 -8.732945 4 C s 184 -8.557200 7 C s 132 8.096965 5 C py 98 6.468523 4 C px 127 -6.346228 5 C px 242 -5.769546 9 N s 40 -5.498100 2 C px 130 -5.365681 5 C s Vector 151 Occ=0.000000D+00 E= 1.060921D+00 MO Center= -2.3D-01, 9.9D-01, -4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 11.831294 8 C s 246 10.401702 9 N s 275 -9.810009 10 O s 184 8.410547 7 C s 68 -8.313830 3 C s 213 -7.762819 8 C s 39 7.369424 2 C s 72 -6.734481 3 C s 126 -6.722613 5 C s 130 -6.547828 5 C s Vector 152 Occ=0.000000D+00 E= 1.072088D+00 MO Center= 4.9D-01, 2.8D-01, -3.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.857068 4 C s 213 -5.016332 8 C s 242 -4.263736 9 N s 184 4.161843 7 C s 246 -3.669089 9 N s 275 2.839055 10 O s 68 -2.510670 3 C s 14 2.350535 1 O s 40 2.120856 2 C px 186 2.123934 7 C py Vector 153 Occ=0.000000D+00 E= 1.083547D+00 MO Center= 3.1D-01, -9.5D-02, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.016206 7 C s 126 -6.548195 5 C s 39 6.061109 2 C s 43 6.054854 2 C s 68 -4.730333 3 C s 188 -4.047835 7 C s 70 3.595921 3 C py 72 -3.409816 3 C s 242 3.211936 9 N s 41 2.887612 2 C py Vector 154 Occ=0.000000D+00 E= 1.084770D+00 MO Center= -5.7D-02, 3.1D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.592775 4 C s 68 9.562724 3 C s 188 -8.171608 7 C s 39 -7.397129 2 C s 242 -6.609988 9 N s 43 -6.574569 2 C s 132 -6.040074 5 C py 184 -6.056764 7 C s 98 5.763081 4 C px 73 -4.895388 3 C px Vector 155 Occ=0.000000D+00 E= 1.099163D+00 MO Center= 7.4D-01, 3.6D-01, -4.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.387260 4 C s 188 -9.919188 7 C s 43 -8.300281 2 C s 132 -8.194782 5 C py 68 -6.970034 3 C s 213 -5.925481 8 C s 103 -4.933932 4 C py 39 4.483685 2 C s 189 -3.794170 7 C px 98 -3.715938 4 C px Vector 156 Occ=0.000000D+00 E= 1.107298D+00 MO Center= 1.5D-01, 1.6D-02, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.825171 2 C s 184 19.205757 7 C s 68 -18.522163 3 C s 213 -16.594303 8 C s 126 -16.259810 5 C s 97 11.096325 4 C s 70 8.319521 3 C py 127 8.305434 5 C px 101 7.849567 4 C s 40 7.640750 2 C px Vector 157 Occ=0.000000D+00 E= 1.112732D+00 MO Center= -4.3D-01, 8.3D-02, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.671081 4 C s 217 11.606535 8 C s 43 -8.547349 2 C s 130 -8.470395 5 C s 126 7.783485 5 C s 99 5.297338 4 C py 103 -4.863099 4 C py 213 4.566278 8 C s 68 4.514054 3 C s 242 -4.367139 9 N s Vector 158 Occ=0.000000D+00 E= 1.117717D+00 MO Center= 8.9D-01, -9.9D-02, -3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.050462 4 C s 188 -8.109561 7 C s 126 -7.714926 5 C s 132 -7.305199 5 C py 246 6.944225 9 N s 97 6.385003 4 C s 43 -5.176933 2 C s 314 -4.983115 12 O s 103 -4.245273 4 C py 189 -4.209916 7 C px Vector 159 Occ=0.000000D+00 E= 1.126044D+00 MO Center= 6.2D-01, -3.4D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.103998 5 C s 130 8.287835 5 C s 184 -7.226249 7 C s 314 6.551722 12 O s 97 -5.335166 4 C s 72 -5.164995 3 C s 101 -5.040076 4 C s 68 4.612308 3 C s 242 -4.586230 9 N s 43 4.355266 2 C s Vector 160 Occ=0.000000D+00 E= 1.133649D+00 MO Center= 1.9D-01, 3.3D-01, -3.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.001880 2 C s 188 -10.933993 7 C s 130 9.288431 5 C s 275 -9.031419 10 O s 126 -6.882680 5 C s 68 6.570506 3 C s 314 5.922462 12 O s 72 -5.724816 3 C s 97 5.353351 4 C s 98 5.303818 4 C px Vector 161 Occ=0.000000D+00 E= 1.146586D+00 MO Center= 3.9D-01, 6.1D-01, -3.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.635684 12 O s 68 10.646839 3 C s 39 -10.488191 2 C s 246 -10.452474 9 N s 217 -9.087469 8 C s 45 -8.806825 2 C py 184 -8.731053 7 C s 247 -8.717756 9 N px 73 -8.560496 3 C px 72 7.927006 3 C s Vector 162 Occ=0.000000D+00 E= 1.156575D+00 MO Center= -1.2D+00, -3.4D-01, 2.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.962308 7 C s 68 -10.221934 3 C s 126 -10.178407 5 C s 101 9.392238 4 C s 217 -8.319882 8 C s 39 7.208661 2 C s 73 -6.426025 3 C px 314 6.360814 12 O s 72 5.972389 3 C s 213 -5.544833 8 C s Vector 163 Occ=0.000000D+00 E= 1.170803D+00 MO Center= 5.8D-02, -2.9D-01, 2.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.309336 5 C s 39 -10.874413 2 C s 213 9.105465 8 C s 97 -8.085813 4 C s 99 4.493887 4 C py 40 -4.044911 2 C px 184 -4.003462 7 C s 70 -3.307299 3 C py 128 3.283934 5 C py 275 3.191449 10 O s Vector 164 Occ=0.000000D+00 E= 1.181278D+00 MO Center= -2.1D-01, -3.5D-01, 3.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.029318 4 C s 39 10.151069 2 C s 184 10.160495 7 C s 217 -8.902389 8 C s 188 -7.584752 7 C s 132 -7.212101 5 C py 126 -5.875323 5 C s 72 5.194899 3 C s 43 -5.031045 2 C s 246 -4.387554 9 N s Vector 165 Occ=0.000000D+00 E= 1.185811D+00 MO Center= 8.3D-01, -1.2D-01, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.347911 4 C s 97 -15.653457 4 C s 188 -12.847436 7 C s 314 12.050305 12 O s 68 11.751551 3 C s 217 -11.187990 8 C s 39 -10.954037 2 C s 213 10.919002 8 C s 132 -10.198655 5 C py 246 -9.962436 9 N s Vector 166 Occ=0.000000D+00 E= 1.200175D+00 MO Center= -2.1D-01, 4.6D-02, 9.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.861770 2 C s 184 13.156599 7 C s 101 -12.038297 4 C s 97 9.459064 4 C s 68 -8.989459 3 C s 130 8.714163 5 C s 73 6.519044 3 C px 72 -6.433675 3 C s 74 5.627651 3 C py 188 -5.613899 7 C s Vector 167 Occ=0.000000D+00 E= 1.216904D+00 MO Center= -3.5D-01, -2.5D-01, 1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.283940 3 C s 45 9.759493 2 C py 72 -8.057546 3 C s 101 -7.361532 4 C s 98 5.811531 4 C px 130 5.646308 5 C s 188 5.503887 7 C s 217 5.500545 8 C s 73 5.071284 3 C px 218 -4.996125 8 C px Vector 168 Occ=0.000000D+00 E= 1.230522D+00 MO Center= -6.0D-02, 4.6D-02, -2.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.940038 3 C s 314 -10.008732 12 O s 275 9.093705 10 O s 217 -8.835735 8 C s 45 -8.605791 2 C py 247 6.587052 9 N px 68 -6.455432 3 C s 219 -5.478463 8 C py 102 -5.347503 4 C px 271 -5.013403 10 O s Vector 169 Occ=0.000000D+00 E= 1.238333D+00 MO Center= -7.8D-01, -5.3D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 20.889986 8 C s 188 -14.085053 7 C s 213 -12.905758 8 C s 72 -10.130672 3 C s 130 -9.997372 5 C s 45 9.028025 2 C py 97 8.914143 4 C s 101 8.083036 4 C s 43 7.943078 2 C s 102 7.739450 4 C px Vector 170 Occ=0.000000D+00 E= 1.246388D+00 MO Center= -4.6D-01, -9.2D-02, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 14.650007 8 C s 246 11.275258 9 N s 275 -11.048190 10 O s 68 10.349722 3 C s 97 -9.674509 4 C s 39 -9.447171 2 C s 40 -7.867445 2 C px 271 6.934852 10 O s 184 -5.639573 7 C s 218 5.432295 8 C px Vector 171 Occ=0.000000D+00 E= 1.254745D+00 MO Center= -7.5D-01, -4.0D-01, 3.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -22.495932 3 C s 45 20.851812 2 C py 217 16.288230 8 C s 73 14.167649 3 C px 132 -13.295358 5 C py 219 12.324825 8 C py 218 -11.914852 8 C px 74 10.816402 3 C py 188 -10.302997 7 C s 189 -10.281392 7 C px Vector 172 Occ=0.000000D+00 E= 1.262514D+00 MO Center= -5.4D-01, 1.3D-01, 1.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 19.224526 3 C s 213 17.611876 8 C s 97 -13.946188 4 C s 184 -14.012398 7 C s 40 -12.426809 2 C px 246 -10.908722 9 N s 126 10.605890 5 C s 101 9.622475 4 C s 10 -9.534007 1 O s 70 -7.642818 3 C py Vector 173 Occ=0.000000D+00 E= 1.267324D+00 MO Center= -1.7D-01, -1.0D+00, 2.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.653541 8 C s 130 8.554112 5 C s 97 -8.006085 4 C s 126 -7.714491 5 C s 72 -5.762535 3 C s 101 -5.246196 4 C s 184 -5.089517 7 C s 155 4.770827 6 O s 185 4.654899 7 C px 45 4.580692 2 C py Vector 174 Occ=0.000000D+00 E= 1.285628D+00 MO Center= -1.6D-01, -3.7D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.479813 4 C s 130 -7.893989 5 C s 188 -7.297976 7 C s 217 7.122418 8 C s 68 -6.928965 3 C s 184 6.851719 7 C s 213 -6.370253 8 C s 39 5.692841 2 C s 127 4.026229 5 C px 275 -3.821605 10 O s Vector 175 Occ=0.000000D+00 E= 1.300928D+00 MO Center= -8.1D-03, -4.0D-01, 4.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.233420 5 C s 39 -12.244364 2 C s 130 -11.416891 5 C s 97 -10.772247 4 C s 217 10.099488 8 C s 99 9.864055 4 C py 132 9.606925 5 C py 184 -9.639031 7 C s 189 8.876784 7 C px 275 -8.659459 10 O s Vector 176 Occ=0.000000D+00 E= 1.318694D+00 MO Center= 4.9D-01, 1.7D-01, -2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -14.560207 9 N s 97 13.977401 4 C s 310 -9.272561 12 O s 314 8.879660 12 O s 103 5.208940 4 C py 128 -4.627270 5 C py 188 4.579570 7 C s 10 -4.433145 1 O s 243 4.014027 9 N px 185 -3.583813 7 C px Vector 177 Occ=0.000000D+00 E= 1.328018D+00 MO Center= -6.2D-01, -1.1D-01, 2.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -23.130809 3 C s 39 22.832126 2 C s 70 10.428672 3 C py 43 -10.345364 2 C s 40 10.017780 2 C px 213 -10.013265 8 C s 97 9.458374 4 C s 188 8.853596 7 C s 130 -8.421094 5 C s 72 8.260363 3 C s Vector 178 Occ=0.000000D+00 E= 1.333025D+00 MO Center= 1.2D-01, -6.7D-01, 1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.242273 7 C s 39 14.515348 2 C s 213 -14.005837 8 C s 130 -9.676275 5 C s 217 8.695727 8 C s 101 8.642095 4 C s 127 8.067052 5 C px 155 -6.883909 6 O s 43 -6.463152 2 C s 186 6.249276 7 C py Vector 179 Occ=0.000000D+00 E= 1.339327D+00 MO Center= -3.0D-01, -1.0D+00, 2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -15.386789 3 C s 45 14.203447 2 C py 72 -13.871471 3 C s 217 12.736182 8 C s 184 -10.734580 7 C s 188 10.186356 7 C s 218 -9.499933 8 C px 73 9.230974 3 C px 219 9.146625 8 C py 101 -8.535099 4 C s Vector 180 Occ=0.000000D+00 E= 1.367866D+00 MO Center= -1.8D-01, 2.9D-01, -2.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.020491 4 C s 68 -14.111711 3 C s 184 10.502610 7 C s 246 -9.466949 9 N s 314 9.113854 12 O s 127 8.217748 5 C px 43 6.655017 2 C s 310 -6.653279 12 O s 155 -6.400154 6 O s 10 4.968306 1 O s Vector 181 Occ=0.000000D+00 E= 1.376009D+00 MO Center= 1.3D-01, 4.9D-01, -1.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.799463 4 C s 246 -10.316492 9 N s 130 9.165678 5 C s 217 -6.586255 8 C s 126 -5.250325 5 C s 310 -5.102500 12 O s 184 4.947234 7 C s 101 4.843370 4 C s 188 -4.698247 7 C s 132 -4.550041 5 C py Vector 182 Occ=0.000000D+00 E= 1.392045D+00 MO Center= -2.7D-01, -9.3D-01, 3.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.185338 4 C s 184 -12.922758 7 C s 126 8.451239 5 C s 130 6.975430 5 C s 214 6.064735 8 C px 69 -5.829132 3 C px 219 5.824729 8 C py 217 -5.260443 8 C s 68 -5.101065 3 C s 98 -4.906611 4 C px Vector 183 Occ=0.000000D+00 E= 1.397815D+00 MO Center= -4.0D-01, -3.7D-01, 2.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.613729 4 C s 188 -8.312122 7 C s 126 7.359999 5 C s 68 -7.285280 3 C s 45 -6.131756 2 C py 98 -5.584983 4 C px 218 5.560868 8 C px 73 -4.873719 3 C px 314 4.739344 12 O s 41 4.618691 2 C py Vector 184 Occ=0.000000D+00 E= 1.407354D+00 MO Center= -2.0D-01, -2.9D-01, 3.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.008510 7 C s 99 -8.763574 4 C py 101 -8.780407 4 C s 126 -7.187125 5 C s 127 6.305498 5 C px 185 -5.761975 7 C px 43 5.581677 2 C s 213 -5.295807 8 C s 219 -5.163233 8 C py 155 -4.846182 6 O s Vector 185 Occ=0.000000D+00 E= 1.444011D+00 MO Center= -2.7D-01, -2.0D-01, 1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.543267 4 C s 213 10.609422 8 C s 126 -8.129697 5 C s 39 -5.981865 2 C s 10 -5.799480 1 O s 40 -5.285108 2 C px 45 5.081381 2 C py 218 -4.879953 8 C px 248 4.162889 9 N py 93 -3.825659 4 C s Vector 186 Occ=0.000000D+00 E= 1.453149D+00 MO Center= -1.2D-01, -6.9D-01, 1.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.950754 4 C s 98 -11.283298 4 C px 126 -9.705801 5 C s 127 9.526894 5 C px 69 -9.275760 3 C px 155 -8.297801 6 O s 68 -8.242091 3 C s 101 -7.871906 4 C s 217 -7.570644 8 C s 186 6.561686 7 C py Vector 187 Occ=0.000000D+00 E= 1.454897D+00 MO Center= -7.9D-01, -6.2D-01, 4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.979169 4 C s 213 12.140748 8 C s 39 -11.562120 2 C s 188 -10.395352 7 C s 126 -8.397168 5 C s 41 8.346514 2 C py 99 -7.813392 4 C py 127 6.467865 5 C px 155 -6.157587 6 O s 215 6.079054 8 C py Vector 188 Occ=0.000000D+00 E= 1.490173D+00 MO Center= 1.2D-01, 4.6D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.893479 3 C s 41 -7.972171 2 C py 184 7.343076 7 C s 213 -6.825160 8 C s 69 -6.210522 3 C px 39 -5.669913 2 C s 215 -4.895432 8 C py 242 -4.765843 9 N s 246 4.279230 9 N s 186 4.183858 7 C py Vector 189 Occ=0.000000D+00 E= 1.499464D+00 MO Center= -3.4D-01, -9.3D-01, 3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -14.445369 4 C s 68 13.288793 3 C s 39 -9.884798 2 C s 126 9.902322 5 C s 213 8.341211 8 C s 184 -8.070484 7 C s 98 5.095455 4 C px 69 4.907098 3 C px 186 -4.158345 7 C py 188 -4.070914 7 C s Vector 190 Occ=0.000000D+00 E= 1.511142D+00 MO Center= 2.3D-01, -1.6D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 8.463414 5 C py 43 -7.477952 2 C s 39 -7.317737 2 C s 97 -6.693399 4 C s 242 6.304165 9 N s 98 -6.201872 4 C px 185 4.935343 7 C px 10 -4.898608 1 O s 184 4.846597 7 C s 214 4.760621 8 C px Vector 191 Occ=0.000000D+00 E= 1.531119D+00 MO Center= -1.4D-01, 1.0D+00, -5.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 24.340974 3 C s 39 -20.871455 2 C s 97 -13.061061 4 C s 213 12.762667 8 C s 184 -12.532707 7 C s 70 -9.947578 3 C py 126 9.703036 5 C s 99 8.956230 4 C py 40 -7.829994 2 C px 242 -7.778437 9 N s Vector 192 Occ=0.000000D+00 E= 1.533305D+00 MO Center= 1.4D-01, -5.4D-01, 1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 32.088182 7 C s 213 -28.814730 8 C s 126 -27.453825 5 C s 97 25.959854 4 C s 68 -24.285174 3 C s 39 22.701950 2 C s 127 11.414432 5 C px 155 -9.162958 6 O s 186 8.564299 7 C py 101 7.729490 4 C s Vector 193 Occ=0.000000D+00 E= 1.560123D+00 MO Center= -1.1D-01, -9.1D-01, 2.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 13.448933 8 C s 101 12.154540 4 C s 188 -12.127672 7 C s 184 10.859034 7 C s 213 -9.012025 8 C s 190 -7.939827 7 C py 39 7.876595 2 C s 103 -7.763147 4 C py 74 6.793567 3 C py 102 6.084692 4 C px Vector 194 Occ=0.000000D+00 E= 1.600450D+00 MO Center= -5.6D-01, -1.5D+00, 5.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.455316 5 C s 101 -9.478837 4 C s 130 8.949643 5 C s 213 8.916233 8 C s 184 -8.771846 7 C s 217 -7.922112 8 C s 188 7.256923 7 C s 99 6.252452 4 C py 242 -6.245441 9 N s 127 -6.060341 5 C px Vector 195 Occ=0.000000D+00 E= 1.644357D+00 MO Center= -1.6D-01, 6.6D-01, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.655719 7 C s 97 -9.264363 4 C s 101 -8.944058 4 C s 126 7.215551 5 C s 213 6.908261 8 C s 70 -5.853812 3 C py 39 -4.953617 2 C s 132 4.837961 5 C py 184 -4.718157 7 C s 99 4.368408 4 C py Vector 196 Occ=0.000000D+00 E= 1.665345D+00 MO Center= 1.2D-01, 7.1D-02, -4.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -5.947844 9 N s 39 5.861831 2 C s 130 5.800365 5 C s 68 -5.735706 3 C s 99 5.415492 4 C py 40 4.292869 2 C px 218 -4.192290 8 C px 188 4.027937 7 C s 101 -3.937125 4 C s 126 3.836983 5 C s Vector 197 Occ=0.000000D+00 E= 1.684229D+00 MO Center= 1.9D-01, 2.1D-01, -2.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 10.307939 4 C py 101 8.005157 4 C s 68 7.180478 3 C s 126 6.809284 5 C s 246 -6.060442 9 N s 242 -5.785595 9 N s 128 5.595371 5 C py 127 -5.465105 5 C px 188 -5.241769 7 C s 214 4.717975 8 C px Vector 198 Occ=0.000000D+00 E= 1.706611D+00 MO Center= -2.1D-01, -6.7D-01, 1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.492710 2 C s 68 -6.066202 3 C s 39 5.772725 2 C s 101 -5.734652 4 C s 242 5.345672 9 N s 130 5.092525 5 C s 99 -4.499646 4 C py 184 4.056305 7 C s 70 3.374765 3 C py 127 3.133438 5 C px Vector 199 Occ=0.000000D+00 E= 1.711262D+00 MO Center= -1.8D-01, -3.2D-01, 9.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 5.715417 4 C py 126 4.112387 5 C s 72 -3.795679 3 C s 45 3.731509 2 C py 188 -3.601366 7 C s 68 3.402595 3 C s 132 -3.322724 5 C py 190 -3.250228 7 C py 128 3.014491 5 C py 219 2.996871 8 C py Vector 200 Occ=0.000000D+00 E= 1.735634D+00 MO Center= -1.5D-01, 1.9D-01, -3.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.931445 3 C s 130 6.075253 5 C s 97 -5.803898 4 C s 217 -4.726808 8 C s 243 -4.330368 9 N px 310 3.711784 12 O s 189 -3.570457 7 C px 99 -3.542168 4 C py 101 -3.202733 4 C s 218 -3.001517 8 C px Vector 201 Occ=0.000000D+00 E= 1.769922D+00 MO Center= -5.7D-01, -5.5D-01, 3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.201520 9 N s 213 5.047961 8 C s 99 -4.965202 4 C py 97 -3.795943 4 C s 40 -3.391185 2 C px 217 -3.363467 8 C s 244 -3.310521 9 N py 10 -3.150183 1 O s 188 3.087634 7 C s 101 -2.906330 4 C s Vector 202 Occ=0.000000D+00 E= 1.802110D+00 MO Center= -2.8D-02, -2.3D-01, 7.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.566548 9 N s 188 -5.924549 7 C s 101 5.570829 4 C s 98 -3.385131 4 C px 45 -2.931731 2 C py 72 2.542552 3 C s 244 -2.363862 9 N py 218 2.166530 8 C px 97 -2.050407 4 C s 82 2.035967 3 C dxx Vector 203 Occ=0.000000D+00 E= 1.809252D+00 MO Center= -3.7D-02, 5.0D-01, -4.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 9.981816 4 C px 68 9.327695 3 C s 242 -8.223421 9 N s 217 -6.651257 8 C s 97 -6.424411 4 C s 69 6.347815 3 C px 72 6.173858 3 C s 184 -6.168802 7 C s 45 -5.306258 2 C py 73 -4.568354 3 C px Vector 204 Occ=0.000000D+00 E= 1.864588D+00 MO Center= 2.2D-01, 4.5D-01, -2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.197281 9 N s 99 -6.403371 4 C py 68 5.274206 3 C s 126 -5.131527 5 C s 98 4.038524 4 C px 243 -3.981174 9 N px 69 3.431463 3 C px 217 2.900276 8 C s 130 -2.817935 5 C s 128 -2.648351 5 C py Vector 205 Occ=0.000000D+00 E= 1.875447D+00 MO Center= 2.0D-01, 9.7D-01, -3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.785602 9 N s 217 4.465282 8 C s 101 4.037557 4 C s 99 -3.709565 4 C py 188 -3.369110 7 C s 130 -3.079232 5 C s 112 -2.823676 4 C dxy 243 -2.795932 9 N px 126 -2.307503 5 C s 244 -2.268870 9 N py Vector 206 Occ=0.000000D+00 E= 1.924818D+00 MO Center= 4.4D-02, 7.2D-02, 1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.392186 7 C s 213 -6.598404 8 C s 97 5.677863 4 C s 126 -4.067558 5 C s 127 3.422214 5 C px 68 -3.188314 3 C s 39 2.952292 2 C s 185 -2.907102 7 C px 214 -2.866008 8 C px 40 2.833199 2 C px Vector 207 Occ=0.000000D+00 E= 1.942855D+00 MO Center= 2.7D-01, 3.0D-01, -1.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 12.537941 9 N s 101 7.370386 4 C s 184 7.113876 7 C s 99 -5.872590 4 C py 213 -4.858100 8 C s 244 -4.407701 9 N py 188 -3.896015 7 C s 127 3.708405 5 C px 68 -3.675381 3 C s 214 -3.618533 8 C px Vector 208 Occ=0.000000D+00 E= 1.968301D+00 MO Center= 1.9D-01, -2.3D-02, -5.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -6.891788 9 N s 97 6.585595 4 C s 217 -6.562007 8 C s 213 -6.480080 8 C s 184 5.037571 7 C s 68 -4.666741 3 C s 101 -4.674455 4 C s 188 4.559976 7 C s 185 -4.481066 7 C px 214 -3.712039 8 C px Vector 209 Occ=0.000000D+00 E= 2.019974D+00 MO Center= -4.4D-02, -2.6D-02, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.886883 9 N s 101 4.201815 4 C s 132 -3.360864 5 C py 43 -2.926071 2 C s 189 -2.925559 7 C px 143 2.859339 5 C dyy 45 2.599572 2 C py 246 -2.499595 9 N s 155 -2.435862 6 O s 219 2.442289 8 C py Vector 210 Occ=0.000000D+00 E= 2.030024D+00 MO Center= 6.1D-01, 3.4D-01, -2.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.259208 4 C s 188 -2.772463 7 C s 217 2.453029 8 C s 246 -2.443383 9 N s 132 -2.059730 5 C py 72 -1.776945 3 C s 45 1.754746 2 C py 102 1.746179 4 C px 99 1.633502 4 C py 244 1.444094 9 N py Vector 211 Occ=0.000000D+00 E= 2.072075D+00 MO Center= -5.8D-01, 5.9D-01, 2.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.158667 9 N s 101 7.856054 4 C s 68 6.397263 3 C s 97 -5.183876 4 C s 69 3.832256 3 C px 43 -3.669389 2 C s 188 -3.524138 7 C s 99 -3.258677 4 C py 246 -3.010096 9 N s 98 2.945596 4 C px Vector 212 Occ=0.000000D+00 E= 2.081146D+00 MO Center= -7.8D-01, -3.3D-01, 3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.041636 4 C s 68 6.267133 3 C s 242 5.323139 9 N s 64 5.275764 3 C s 209 4.969871 8 C s 331 -4.715546 13 H s 53 -4.648694 2 C dxx 85 4.646449 3 C dyy 184 -4.559756 7 C s 213 4.527019 8 C s Vector 213 Occ=0.000000D+00 E= 2.129932D+00 MO Center= -6.5D-02, 1.6D-01, -1.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.940028 9 N s 188 -3.450028 7 C s 132 -3.421316 5 C py 101 2.964792 4 C s 45 2.600010 2 C py 72 -2.591606 3 C s 271 -2.543520 10 O s 102 2.003636 4 C px 140 -1.936988 5 C dxx 99 -1.845879 4 C py Vector 214 Occ=0.000000D+00 E= 2.141999D+00 MO Center= -1.5D-01, 3.0D-01, -4.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.064759 9 N s 99 -4.321811 4 C py 180 3.613581 7 C s 140 -3.593723 5 C dxx 201 3.462294 7 C dyy 39 3.399045 2 C s 184 3.354829 7 C s 341 -3.362387 14 H s 188 -3.331026 7 C s 238 -3.006414 9 N s Vector 215 Occ=0.000000D+00 E= 2.189637D+00 MO Center= -1.8D-01, 4.1D-02, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.950531 2 C s 271 3.595009 10 O s 53 -3.552183 2 C dxx 68 -3.556196 3 C s 242 -2.970179 9 N s 351 -2.954544 15 H s 101 -2.846262 4 C s 98 -2.452461 4 C px 97 2.308975 4 C s 228 2.313121 8 C dxy Vector 216 Occ=0.000000D+00 E= 2.227189D+00 MO Center= 4.0D-04, -3.9D-01, 5.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 -5.974080 15 H s 341 5.731307 14 H s 180 -4.907325 7 C s 209 4.873754 8 C s 201 -4.763519 7 C dyy 199 4.720164 7 C dxy 184 4.233408 7 C s 213 -3.855629 8 C s 230 3.853413 8 C dyy 331 3.852580 13 H s Vector 217 Occ=0.000000D+00 E= 2.236366D+00 MO Center= 8.1D-01, 6.5D-01, -4.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.450656 5 C s 184 -4.683485 7 C s 242 -4.103266 9 N s 99 4.078887 4 C py 271 3.223650 10 O s 213 3.179456 8 C s 246 -3.127335 9 N s 331 -2.796531 13 H s 127 -2.494759 5 C px 72 2.470743 3 C s Vector 218 Occ=0.000000D+00 E= 2.284018D+00 MO Center= 1.9D-01, 2.2D+00, -3.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 292 6.705944 11 H s 271 -6.049271 10 O s 242 4.963295 9 N s 43 -3.453756 2 C s 274 -3.270509 10 O pz 246 3.073972 9 N s 272 3.049720 10 O px 99 -2.952520 4 C py 68 -2.805625 3 C s 72 2.755261 3 C s Vector 219 Occ=0.000000D+00 E= 2.387887D+00 MO Center= 2.4D-01, 1.1D+00, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.574977 10 O s 217 7.158875 8 C s 188 -6.163158 7 C s 184 -5.350447 7 C s 199 -5.350010 7 C dxy 341 -5.361691 14 H s 228 -5.322393 8 C dxy 351 5.119715 15 H s 213 5.006877 8 C s 331 4.401125 13 H s Vector 220 Occ=0.000000D+00 E= 2.424086D+00 MO Center= 3.5D-01, 1.3D-01, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.005547 9 N s 97 4.248955 4 C s 127 4.144201 5 C px 155 -3.967481 6 O s 246 -3.804086 9 N s 310 -3.736693 12 O s 83 -3.394882 3 C dxy 112 -3.190406 4 C dxy 101 3.055004 4 C s 68 -2.441642 3 C s Vector 221 Occ=0.000000D+00 E= 2.521637D+00 MO Center= 6.8D-01, 7.2D-01, -4.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.203556 12 O s 184 4.703808 7 C s 213 -4.103329 8 C s 101 3.891991 4 C s 199 3.557649 7 C dxy 243 -3.541293 9 N px 341 3.494836 14 H s 228 3.360141 8 C dxy 68 -3.338656 3 C s 311 -3.348526 12 O px Vector 222 Occ=0.000000D+00 E= 2.551866D+00 MO Center= 2.2D-01, 4.1D-01, -2.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.167897 3 C s 242 -6.503388 9 N s 310 5.464832 12 O s 184 -4.747949 7 C s 98 4.657063 4 C px 97 -4.110723 4 C s 130 3.572443 5 C s 243 -3.337699 9 N px 43 3.092250 2 C s 213 2.997313 8 C s Vector 223 Occ=0.000000D+00 E= 2.577197D+00 MO Center= -2.8D-01, -9.2D-02, 7.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.130053 1 O s 101 -5.931104 4 C s 217 -4.945657 8 C s 155 -4.821085 6 O s 310 3.716431 12 O s 130 3.599072 5 C s 43 3.553002 2 C s 242 -3.489213 9 N s 40 3.229810 2 C px 11 2.936449 1 O px Vector 224 Occ=0.000000D+00 E= 2.580393D+00 MO Center= -6.0D-01, 3.6D-01, 1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.987493 1 O s 40 4.303112 2 C px 53 -3.874086 2 C dxx 11 3.792571 1 O px 68 -3.805329 3 C s 35 -2.885026 2 C s 99 2.568724 4 C py 213 -2.400611 8 C s 292 -2.059718 11 H s 331 -2.050225 13 H s Vector 225 Occ=0.000000D+00 E= 2.608724D+00 MO Center= 1.4D+00, -6.8D-01, -4.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -10.060728 6 O s 101 9.628762 4 C s 188 -7.794943 7 C s 127 6.928379 5 C px 184 5.408992 7 C s 132 -4.659445 5 C py 156 4.264167 6 O px 242 4.282097 9 N s 99 -4.014156 4 C py 97 3.958700 4 C s Vector 226 Occ=0.000000D+00 E= 2.633287D+00 MO Center= -4.3D-01, -6.4D-01, 3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 10.078214 8 C s 184 -8.444585 7 C s 341 -7.608230 14 H s 228 -7.562029 8 C dxy 199 -7.052001 7 C dxy 351 7.052921 15 H s 217 -6.259457 8 C s 10 -5.572745 1 O s 188 5.567434 7 C s 201 5.344223 7 C dyy Vector 227 Occ=0.000000D+00 E= 2.649501D+00 MO Center= -6.6D-01, -4.3D-01, 3.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 7.563692 8 C s 72 -4.583873 3 C s 45 3.976069 2 C py 43 3.618212 2 C s 73 3.048945 3 C px 54 2.993429 2 C dxy 74 2.881341 3 C py 213 -2.617787 8 C s 331 2.620682 13 H s 130 -2.432505 5 C s Vector 228 Occ=0.000000D+00 E= 2.691752D+00 MO Center= 6.9D-01, 4.1D-02, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.427107 7 C s 217 7.021873 8 C s 132 5.297891 5 C py 130 -5.220966 5 C s 155 -5.121531 6 O s 101 -5.073744 4 C s 43 -4.945042 2 C s 141 -4.936534 5 C dxy 114 -4.362818 4 C dyy 102 -3.640023 4 C px Vector 229 Occ=0.000000D+00 E= 2.765403D+00 MO Center= -1.8D-01, 1.2D+00, 5.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.299104 2 C s 188 -4.624461 7 C s 74 4.097868 3 C py 184 3.802209 7 C s 83 -3.382660 3 C dxy 72 -2.987711 3 C s 103 -2.982127 4 C py 213 -2.820600 8 C s 242 2.773390 9 N s 112 -2.565767 4 C dxy Vector 230 Occ=0.000000D+00 E= 2.815919D+00 MO Center= -4.2D-01, -1.4D+00, 5.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.929786 7 C s 213 -1.874702 8 C s 126 -1.705489 5 C s 43 -1.338558 2 C s 99 -1.200555 4 C py 39 1.166960 2 C s 331 -1.168625 13 H s 243 -1.137083 9 N px 341 1.121618 14 H s 155 -1.110262 6 O s Vector 231 Occ=0.000000D+00 E= 2.859729D+00 MO Center= -2.6D-01, -9.7D-01, 3.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.455925 8 C s 184 -1.898194 7 C s 43 -1.590859 2 C s 39 -1.454140 2 C s 53 1.405046 2 C dxx 10 -1.345677 1 O s 351 1.325000 15 H s 331 1.301137 13 H s 83 1.227019 3 C dxy 217 1.226567 8 C s Vector 232 Occ=0.000000D+00 E= 2.890102D+00 MO Center= -1.0D-01, -1.1D+00, 2.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.165252 4 C s 341 3.744679 14 H s 68 3.536308 3 C s 72 2.853036 3 C s 40 -2.737519 2 C px 10 -2.409501 1 O s 184 2.369777 7 C s 186 2.244996 7 C py 127 1.973210 5 C px 43 -1.768890 2 C s Vector 233 Occ=0.000000D+00 E= 2.908194D+00 MO Center= -3.6D-01, -6.6D-01, 2.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.822237 6 O s 127 -2.682342 5 C px 10 2.636140 1 O s 351 -2.633958 15 H s 97 -2.539056 4 C s 188 -2.380491 7 C s 53 -1.856898 2 C dxx 40 1.838379 2 C px 83 -1.737545 3 C dxy 73 -1.728044 3 C px Vector 234 Occ=0.000000D+00 E= 2.943887D+00 MO Center= -5.1D-01, -1.9D-01, 2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.096692 3 C s 97 -3.532514 4 C s 217 -3.333320 8 C s 101 -2.512688 4 C s 331 2.401825 13 H s 70 -2.368922 3 C py 246 2.330591 9 N s 39 -2.314676 2 C s 126 2.078379 5 C s 184 -2.014189 7 C s Vector 235 Occ=0.000000D+00 E= 2.980827D+00 MO Center= -5.6D-01, -1.1D+00, 5.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 4.125932 8 C s 351 4.043961 15 H s 72 -3.222869 3 C s 43 3.202042 2 C s 97 3.065223 4 C s 45 2.538754 2 C py 213 2.454300 8 C s 214 2.242761 8 C px 101 -2.183232 4 C s 331 -1.999205 13 H s Vector 236 Occ=0.000000D+00 E= 3.025097D+00 MO Center= -1.2D+00, -7.1D-02, 4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.026631 3 C s 101 -5.896592 4 C s 43 4.893828 2 C s 70 -4.727603 3 C py 331 4.539916 13 H s 72 -3.455899 3 C s 242 -3.253106 9 N s 130 3.207806 5 C s 45 3.147991 2 C py 213 -3.122488 8 C s Vector 237 Occ=0.000000D+00 E= 3.081202D+00 MO Center= -4.7D-01, -7.2D-01, 3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.080620 3 C s 242 -1.769952 9 N s 100 -1.316977 4 C pz 69 1.286607 3 C px 98 1.205582 4 C px 97 -1.105209 4 C s 74 -1.054243 3 C py 43 -1.002353 2 C s 73 -0.993838 3 C px 70 -0.908735 3 C py Vector 238 Occ=0.000000D+00 E= 3.127827D+00 MO Center= -4.0D-01, -7.5D-01, 3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.259800 10 O s 101 4.039235 4 C s 271 -3.286851 10 O s 246 -2.888963 9 N s 43 -1.865981 2 C s 132 -1.439377 5 C py 188 -1.364231 7 C s 72 1.349219 3 C s 248 -1.270507 9 N py 184 1.057890 7 C s Vector 239 Occ=0.000000D+00 E= 3.169566D+00 MO Center= -5.7D-03, -8.5D-01, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.200635 4 C s 184 3.842062 7 C s 213 -3.309625 8 C s 217 2.809809 8 C s 242 -2.523639 9 N s 246 2.252131 9 N s 130 -2.208995 5 C s 43 -1.928510 2 C s 68 -1.837071 3 C s 314 -1.803721 12 O s Vector 240 Occ=0.000000D+00 E= 3.184690D+00 MO Center= -2.9D-01, -7.6D-01, 2.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.144306 4 C s 155 -7.282439 6 O s 130 -7.181897 5 C s 10 -6.378563 1 O s 43 -6.155573 2 C s 217 4.922324 8 C s 126 -4.638933 5 C s 184 4.407409 7 C s 314 4.278714 12 O s 127 4.045536 5 C px Vector 241 Occ=0.000000D+00 E= 3.192035D+00 MO Center= -4.2D-01, -8.3D-01, 3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.818008 1 O s 246 -2.950763 9 N s 314 2.720578 12 O s 217 -2.630135 8 C s 130 2.500409 5 C s 43 2.475928 2 C s 14 -1.836995 1 O s 101 -1.844269 4 C s 219 -1.755978 8 C py 310 -1.727488 12 O s Vector 242 Occ=0.000000D+00 E= 3.214886D+00 MO Center= -7.0D-01, -2.1D-01, 3.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 7.026227 8 C s 10 -5.207728 1 O s 246 5.186150 9 N s 130 -4.764800 5 C s 213 4.741124 8 C s 275 -4.243664 10 O s 271 4.072911 10 O s 184 -3.479049 7 C s 68 3.413815 3 C s 314 -2.765834 12 O s Vector 243 Occ=0.000000D+00 E= 3.222849D+00 MO Center= 5.8D-01, -4.4D-01, -1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.654740 12 O s 101 8.904944 4 C s 246 -8.843994 9 N s 155 -8.026418 6 O s 184 7.099579 7 C s 310 -6.513610 12 O s 130 -5.571142 5 C s 39 5.162775 2 C s 68 -4.956780 3 C s 97 4.656824 4 C s Vector 244 Occ=0.000000D+00 E= 3.239143D+00 MO Center= -1.5D-01, 1.2D+00, -1.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.648857 10 O s 271 -9.203619 10 O s 314 -6.891287 12 O s 43 -5.951941 2 C s 68 5.963835 3 C s 10 -5.449589 1 O s 247 5.171182 9 N px 310 4.786551 12 O s 101 4.315556 4 C s 213 4.244703 8 C s Vector 245 Occ=0.000000D+00 E= 3.257766D+00 MO Center= 5.7D-01, -1.2D-01, -2.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.937283 7 C s 155 -10.350918 6 O s 213 -10.171547 8 C s 68 -9.500333 3 C s 97 9.252385 4 C s 314 -8.474209 12 O s 310 8.064608 12 O s 10 8.004491 1 O s 126 -7.555345 5 C s 246 7.017456 9 N s Vector 246 Occ=0.000000D+00 E= 3.311884D+00 MO Center= -2.2D-01, -1.0D+00, 3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.171757 6 O s 10 4.982879 1 O s 39 4.010093 2 C s 40 3.863294 2 C px 127 -3.728613 5 C px 68 -3.661835 3 C s 101 3.571676 4 C s 310 -3.359054 12 O s 314 3.336955 12 O s 246 -2.587475 9 N s Vector 247 Occ=0.000000D+00 E= 3.336065D+00 MO Center= -2.6D-01, -7.0D-01, 2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.285712 4 C s 275 3.118303 10 O s 213 -2.657508 8 C s 126 -2.625183 5 C s 314 -2.598319 12 O s 98 -2.357310 4 C px 69 -2.029009 3 C px 247 1.998973 9 N px 248 -1.958897 9 N py 155 -1.948428 6 O s Vector 248 Occ=0.000000D+00 E= 3.342890D+00 MO Center= -6.6D-01, -6.1D-01, 3.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.774968 12 O s 97 2.594517 4 C s 213 -2.390547 8 C s 246 -2.066563 9 N s 310 -1.990962 12 O s 68 1.831770 3 C s 43 -1.760933 2 C s 155 -1.760808 6 O s 73 -1.623457 3 C px 271 1.467860 10 O s Vector 249 Occ=0.000000D+00 E= 3.368263D+00 MO Center= -5.0D-01, -9.3D-01, 4.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.107050 4 C s 43 -3.173063 2 C s 213 -2.493937 8 C s 217 2.375154 8 C s 246 -2.110686 9 N s 101 2.061730 4 C s 130 -1.886172 5 C s 242 -1.857056 9 N s 184 -1.671984 7 C s 188 1.285500 7 C s Vector 250 Occ=0.000000D+00 E= 3.370403D+00 MO Center= -5.4D-01, -8.3D-01, 4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.843076 2 C s 68 -4.750385 3 C s 101 -4.667897 4 C s 246 4.166119 9 N s 97 -3.666817 4 C s 275 -3.468759 10 O s 271 3.435851 10 O s 184 2.926252 7 C s 155 2.816491 6 O s 213 2.445774 8 C s Vector 251 Occ=0.000000D+00 E= 3.408535D+00 MO Center= -1.2D-02, -3.9D-01, 8.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.400678 3 C s 97 -6.104955 4 C s 213 5.501376 8 C s 10 -4.542720 1 O s 40 -4.539774 2 C px 246 4.118269 9 N s 217 4.078534 8 C s 69 3.641893 3 C px 188 -3.633841 7 C s 310 3.427338 12 O s Vector 252 Occ=0.000000D+00 E= 3.410078D+00 MO Center= -4.9D-01, -6.7D-01, 3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -7.728721 8 C s 68 7.189679 3 C s 130 4.625110 5 C s 242 -4.624377 9 N s 70 -4.446534 3 C py 246 -4.448128 9 N s 39 -4.363983 2 C s 101 -3.973981 4 C s 103 3.926957 4 C py 72 3.333637 3 C s Vector 253 Occ=0.000000D+00 E= 3.426019D+00 MO Center= -2.4D-01, -7.3D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.347945 7 C s 72 3.278776 3 C s 219 -2.939691 8 C py 45 -2.757901 2 C py 132 2.694813 5 C py 190 2.466780 7 C py 184 2.435299 7 C s 74 -2.328232 3 C py 155 -2.314508 6 O s 102 -2.301949 4 C px Vector 254 Occ=0.000000D+00 E= 3.444906D+00 MO Center= -1.1D+00, -6.0D-01, 5.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 8.694543 5 C s 217 -6.465074 8 C s 101 -6.260786 4 C s 43 4.015897 2 C s 213 3.312436 8 C s 97 -3.294273 4 C s 218 -3.255722 8 C px 68 3.175191 3 C s 53 -2.619741 2 C dxx 351 -2.448154 15 H s Vector 255 Occ=0.000000D+00 E= 3.465183D+00 MO Center= -5.3D-01, -5.8D-01, 3.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.632933 4 C s 188 -4.549767 7 C s 97 3.956549 4 C s 246 -3.527707 9 N s 314 3.222536 12 O s 99 -3.156131 4 C py 127 3.073610 5 C px 132 -2.690223 5 C py 155 -2.622073 6 O s 102 2.526371 4 C px Vector 256 Occ=0.000000D+00 E= 3.498777D+00 MO Center= -4.3D-02, -5.5D-01, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.314775 2 C s 126 -5.217045 5 C s 43 -5.103061 2 C s 188 4.318972 7 C s 40 3.010966 2 C px 215 -2.768231 8 C py 217 -2.760860 8 C s 213 -2.652274 8 C s 68 -2.457974 3 C s 72 2.079666 3 C s Vector 257 Occ=0.000000D+00 E= 3.504687D+00 MO Center= -3.2D-01, -6.0D-01, 2.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.543150 5 C s 43 4.492032 2 C s 188 -3.868387 7 C s 246 -2.982658 9 N s 102 2.832305 4 C px 184 -2.841149 7 C s 68 -2.428447 3 C s 98 -2.422111 4 C px 97 2.256257 4 C s 213 2.259903 8 C s Vector 258 Occ=0.000000D+00 E= 3.530447D+00 MO Center= -2.4D-01, -1.1D+00, 3.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.699005 2 C s 213 -5.510017 8 C s 184 5.207610 7 C s 217 -4.914696 8 C s 68 -4.239658 3 C s 186 3.755810 7 C py 126 -3.303498 5 C s 101 -3.098117 4 C s 130 2.781348 5 C s 97 2.709457 4 C s Vector 259 Occ=0.000000D+00 E= 3.545281D+00 MO Center= -3.2D-01, -8.2D-01, 3.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.631250 7 C s 126 6.186015 5 C s 213 5.545546 8 C s 101 5.226349 4 C s 39 -4.584713 2 C s 217 4.489055 8 C s 186 -4.270497 7 C py 188 -4.166818 7 C s 219 3.487628 8 C py 190 -3.100763 7 C py Vector 260 Occ=0.000000D+00 E= 3.551551D+00 MO Center= -4.4D-01, -9.5D-01, 3.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.714114 7 C s 213 -6.695312 8 C s 39 6.518910 2 C s 68 -5.941494 3 C s 188 -4.181494 7 C s 126 -3.961727 5 C s 70 3.910195 3 C py 43 3.162302 2 C s 99 -3.159214 4 C py 242 3.115489 9 N s Vector 261 Occ=0.000000D+00 E= 3.564827D+00 MO Center= -8.3D-02, -2.6D-01, 6.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.105549 2 C s 68 -6.313932 3 C s 184 5.852094 7 C s 126 -4.752124 5 C s 127 3.797374 5 C px 246 3.621548 9 N s 213 -3.575512 8 C s 155 -3.369379 6 O s 101 3.215890 4 C s 186 3.096032 7 C py Vector 262 Occ=0.000000D+00 E= 3.600157D+00 MO Center= -1.2D-01, -6.3D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.602009 2 C s 101 -6.635650 4 C s 68 -6.196416 3 C s 213 -5.669985 8 C s 188 4.189756 7 C s 97 3.524933 4 C s 126 3.230814 5 C s 199 -3.136735 7 C dxy 132 3.037036 5 C py 215 -3.029052 8 C py Vector 263 Occ=0.000000D+00 E= 3.621451D+00 MO Center= -3.1D-01, -8.2D-01, 2.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.460238 5 C s 213 4.569596 8 C s 99 4.128729 4 C py 97 -3.657965 4 C s 184 -3.086706 7 C s 39 -2.719859 2 C s 70 -2.611636 3 C py 40 -2.528099 2 C px 128 2.534444 5 C py 130 2.426964 5 C s Vector 264 Occ=0.000000D+00 E= 3.626553D+00 MO Center= -4.2D-01, -9.1D-01, 3.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.399305 5 C s 97 -8.234865 4 C s 184 -6.853128 7 C s 68 4.078261 3 C s 213 3.567795 8 C s 99 3.110275 4 C py 186 -3.038222 7 C py 56 2.597570 2 C dyy 127 -2.522721 5 C px 228 2.391618 8 C dxy Vector 265 Occ=0.000000D+00 E= 3.633292D+00 MO Center= -4.7D-01, -1.1D+00, 4.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.581214 2 C s 213 -5.033866 8 C s 128 -2.950426 5 C py 43 -2.717314 2 C s 188 2.394936 7 C s 184 -2.258259 7 C s 215 -2.202210 8 C py 41 -1.965188 2 C py 40 1.818342 2 C px 185 -1.776758 7 C px Vector 266 Occ=0.000000D+00 E= 3.670190D+00 MO Center= -5.4D-01, -1.9D-01, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.364793 8 C s 97 6.172687 4 C s 68 -5.846106 3 C s 126 -5.866502 5 C s 39 5.501443 2 C s 184 5.210805 7 C s 99 -3.114715 4 C py 70 2.954300 3 C py 40 2.763773 2 C px 127 2.394877 5 C px Vector 267 Occ=0.000000D+00 E= 3.722327D+00 MO Center= -2.2D-01, -5.5D-01, 2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.828168 4 C s 68 -6.676393 3 C s 130 6.163981 5 C s 126 -5.654200 5 C s 217 -4.852262 8 C s 39 4.464163 2 C s 127 4.255049 5 C px 184 3.628042 7 C s 186 3.574196 7 C py 180 -3.370320 7 C s Vector 268 Occ=0.000000D+00 E= 3.735702D+00 MO Center= -3.9D-01, -2.8D-01, 2.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.455115 4 C s 126 -2.482833 5 C s 99 -2.378704 4 C py 127 2.381280 5 C px 188 -2.283806 7 C s 184 2.100112 7 C s 155 -1.720152 6 O s 113 1.602245 4 C dxz 200 -1.592927 7 C dxz 242 1.367234 9 N s Vector 269 Occ=0.000000D+00 E= 3.748695D+00 MO Center= -3.7D-01, -5.3D-01, 2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.519125 4 C s 127 2.399935 5 C px 184 2.380372 7 C s 99 -2.350966 4 C py 126 -2.339780 5 C s 341 -2.206914 14 H s 213 -2.016322 8 C s 242 1.959024 9 N s 111 -1.921900 4 C dxx 201 1.697064 7 C dyy Vector 270 Occ=0.000000D+00 E= 3.759498D+00 MO Center= -6.9D-01, -2.2D-01, 3.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -4.855286 3 C s 39 4.810249 2 C s 217 4.271810 8 C s 40 4.078678 2 C px 70 3.519054 3 C py 45 3.165387 2 C py 72 -3.153478 3 C s 219 2.863982 8 C py 213 -2.781833 8 C s 97 2.371730 4 C s Vector 271 Occ=0.000000D+00 E= 3.822659D+00 MO Center= -2.2D-02, -7.6D-02, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.925937 5 C s 39 -3.997452 2 C s 68 3.848540 3 C s 126 3.775206 5 C s 199 3.103798 7 C dxy 219 2.880912 8 C py 97 -2.798355 4 C s 189 -2.718948 7 C px 218 -2.720414 8 C px 185 2.653554 7 C px Vector 272 Occ=0.000000D+00 E= 3.844349D+00 MO Center= -4.7D-02, 3.0D-01, -3.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.402371 8 C s 184 6.278081 7 C s 126 -5.906570 5 C s 39 5.573602 2 C s 97 4.811553 4 C s 83 3.554974 3 C dxy 68 -3.493645 3 C s 112 3.055101 4 C dxy 188 2.912220 7 C s 215 -2.203080 8 C py Vector 273 Occ=0.000000D+00 E= 3.872043D+00 MO Center= -2.7D-01, 1.4D+00, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 7.692246 8 C s 126 6.785964 5 C s 39 -6.305952 2 C s 184 -5.803238 7 C s 213 5.239076 8 C s 130 -4.323602 5 C s 68 4.100931 3 C s 99 3.563972 4 C py 101 3.379123 4 C s 83 -3.305705 3 C dxy Vector 274 Occ=0.000000D+00 E= 3.909949D+00 MO Center= -2.8D-01, -1.8D-01, 2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -13.090570 5 C s 39 12.803804 2 C s 97 11.784058 4 C s 68 -10.236301 3 C s 213 -9.218754 8 C s 184 9.011690 7 C s 199 -5.789824 7 C dxy 228 -5.413782 8 C dxy 70 4.808294 3 C py 99 -4.748206 4 C py Vector 275 Occ=0.000000D+00 E= 3.954934D+00 MO Center= -4.2D-01, -2.5D+00, 9.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 1.782842 8 C s 130 -1.306105 5 C s 101 1.177340 4 C s 213 -1.069283 8 C s 68 -1.041895 3 C s 97 1.014769 4 C s 99 0.966953 4 C py 43 -0.958636 2 C s 184 0.927287 7 C s 242 -0.791064 9 N s Vector 276 Occ=0.000000D+00 E= 3.974308D+00 MO Center= -4.6D-01, -4.0D-01, 2.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.490252 3 C s 213 5.489833 8 C s 184 -5.289662 7 C s 97 -4.825561 4 C s 64 -2.813692 3 C s 180 2.721434 7 C s 209 -2.535748 8 C s 99 -2.433173 4 C py 72 2.331136 3 C s 83 2.233391 3 C dxy Vector 277 Occ=0.000000D+00 E= 4.015972D+00 MO Center= -3.5D-01, -2.5D+00, 8.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 1.392587 8 C s 130 -1.117932 5 C s 68 1.032892 3 C s 132 0.784334 5 C py 346 -0.733284 14 H pz 356 0.709558 15 H pz 331 0.695246 13 H s 349 0.697252 14 H pz 201 0.672466 7 C dyy 188 0.626013 7 C s Vector 278 Occ=0.000000D+00 E= 4.022399D+00 MO Center= -5.3D-01, -3.0D-01, 3.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 3.624838 8 C s 213 -2.611548 8 C s 209 2.081009 8 C s 72 -1.994682 3 C s 43 -1.984166 2 C s 45 1.989019 2 C py 331 1.802749 13 H s 219 1.696976 8 C py 114 -1.659343 4 C dyy 130 -1.519302 5 C s Vector 279 Occ=0.000000D+00 E= 4.045509D+00 MO Center= -6.5D-01, -8.7D-01, 4.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.088504 3 C s 130 3.260868 5 C s 217 -3.068870 8 C s 101 -2.683796 4 C s 341 -2.644825 14 H s 184 -2.526284 7 C s 351 -2.435180 15 H s 39 -2.003751 2 C s 199 -1.937290 7 C dxy 43 1.801112 2 C s Vector 280 Occ=0.000000D+00 E= 4.068592D+00 MO Center= -8.9D-01, 3.2D-01, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -10.113703 8 C s 184 9.821369 7 C s 97 8.898418 4 C s 68 -8.426829 3 C s 126 -6.878211 5 C s 39 6.234882 2 C s 127 3.826175 5 C px 351 -3.684845 15 H s 99 -3.438367 4 C py 40 3.242864 2 C px Vector 281 Occ=0.000000D+00 E= 4.103112D+00 MO Center= -6.8D-01, -3.4D-01, 3.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.296392 5 C s 184 -4.850044 7 C s 213 4.360502 8 C s 331 -4.066943 13 H s 218 -3.499335 8 C px 85 3.402115 3 C dyy 126 3.418489 5 C s 72 -3.155977 3 C s 189 -3.107795 7 C px 351 3.059613 15 H s Vector 282 Occ=0.000000D+00 E= 4.123174D+00 MO Center= -3.5D-01, 2.1D-01, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.813308 7 C s 39 4.545529 2 C s 213 -4.515952 8 C s 209 3.138507 8 C s 126 -3.068257 5 C s 217 2.889808 8 C s 68 -2.782281 3 C s 180 -2.778557 7 C s 35 -2.412043 2 C s 198 -2.376107 7 C dxx Vector 283 Occ=0.000000D+00 E= 4.161698D+00 MO Center= -3.4D-01, 3.2D-01, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.170329 8 C s 101 -4.073593 4 C s 39 -3.718213 2 C s 184 -3.207697 7 C s 35 3.037442 2 C s 180 2.768992 7 C s 56 2.641690 2 C dyy 228 2.593892 8 C dxy 209 -2.498863 8 C s 112 -2.463046 4 C dxy Vector 284 Occ=0.000000D+00 E= 4.191079D+00 MO Center= 6.8D-02, 4.3D-01, 9.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.628474 7 C s 213 -5.916981 8 C s 97 5.021384 4 C s 126 -4.667830 5 C s 180 -3.422633 7 C s 68 -3.039804 3 C s 39 2.970663 2 C s 209 2.839258 8 C s 64 2.613637 3 C s 101 2.614760 4 C s Vector 285 Occ=0.000000D+00 E= 4.197288D+00 MO Center= -3.0D-01, 5.7D-01, 1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.518340 5 C s 184 -6.459947 7 C s 68 6.337535 3 C s 39 -5.588738 2 C s 213 4.698968 8 C s 97 -3.652427 4 C s 112 -3.093317 4 C dxy 217 -3.054823 8 C s 70 -3.015109 3 C py 64 -2.945364 3 C s Vector 286 Occ=0.000000D+00 E= 4.208106D+00 MO Center= -1.9D-01, 1.4D-01, 1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.581635 5 C s 213 4.297925 8 C s 68 3.867378 3 C s 101 -3.558396 4 C s 217 -3.447733 8 C s 39 -3.250498 2 C s 351 -2.430889 15 H s 126 -2.309386 5 C s 218 -2.266414 8 C px 98 2.148291 4 C px Vector 287 Occ=0.000000D+00 E= 4.255643D+00 MO Center= -4.4D-01, -4.9D-02, 1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.902079 3 C s 43 5.602539 2 C s 188 -5.189890 7 C s 97 -4.639010 4 C s 39 -4.157323 2 C s 199 -3.573787 7 C dxy 341 -2.849626 14 H s 184 2.516361 7 C s 228 -2.474814 8 C dxy 103 -2.005010 4 C py Vector 288 Occ=0.000000D+00 E= 4.303608D+00 MO Center= -6.3D-01, -2.1D+00, 8.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.905911 7 C px 214 5.683485 8 C px 184 -5.058069 7 C s 97 -4.863248 4 C s 213 4.804970 8 C s 128 3.986196 5 C py 41 -3.553626 2 C py 341 -3.179183 14 H s 43 -3.149508 2 C s 68 3.055383 3 C s Vector 289 Occ=0.000000D+00 E= 4.377326D+00 MO Center= -1.1D-01, -1.3D-01, 1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.543208 2 C s 68 -5.234759 3 C s 56 -3.786800 2 C dyy 83 3.768997 3 C dxy 213 -3.626103 8 C s 101 3.501751 4 C s 40 3.287443 2 C px 97 3.222416 4 C s 35 -3.052776 2 C s 209 2.427214 8 C s Vector 290 Occ=0.000000D+00 E= 4.425711D+00 MO Center= -8.9D-01, 5.2D-01, 8.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 6.142542 3 C px 97 -6.110674 4 C s 98 5.761741 4 C px 41 4.986289 2 C py 101 4.980550 4 C s 214 -4.496154 8 C px 128 -4.198775 5 C py 39 3.794065 2 C s 130 -3.776020 5 C s 185 -3.702794 7 C px Vector 291 Occ=0.000000D+00 E= 4.489938D+00 MO Center= -9.2D-02, -5.6D-01, 1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.927114 5 C s 97 6.311193 4 C s 112 6.221918 4 C dxy 143 6.006289 5 C dyy 39 5.590108 2 C s 180 -5.466033 7 C s 209 5.362648 8 C s 111 -5.249906 4 C dxx 56 -5.134107 2 C dyy 198 -4.910946 7 C dxx Vector 292 Occ=0.000000D+00 E= 4.572747D+00 MO Center= -4.9D-01, -7.3D-01, 3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.940403 3 C s 101 4.430696 4 C s 184 -3.982819 7 C s 331 -3.624770 13 H s 83 -3.527596 3 C dxy 351 2.635927 15 H s 188 -2.501367 7 C s 242 -2.396157 9 N s 39 -2.170010 2 C s 246 -2.007182 9 N s Vector 293 Occ=0.000000D+00 E= 4.763642D+00 MO Center= -3.4D-01, -6.7D-01, 2.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 341 -4.370321 14 H s 351 4.204841 15 H s 101 4.011062 4 C s 199 -3.840122 7 C dxy 228 -3.554540 8 C dxy 231 3.171857 8 C dyz 201 3.036110 7 C dyy 188 -2.986789 7 C s 97 2.341997 4 C s 213 -2.126937 8 C s Vector 294 Occ=0.000000D+00 E= 4.821008D+00 MO Center= 4.8D-01, 6.7D-01, -3.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 3.337568 9 N s 114 3.147832 4 C dyy 93 2.717972 4 C s 242 -2.518093 9 N s 314 -2.519553 12 O s 43 2.091236 2 C s 85 -2.062433 3 C dyy 331 1.984060 13 H s 188 -1.908487 7 C s 111 1.733655 4 C dxx Vector 295 Occ=0.000000D+00 E= 4.871842D+00 MO Center= -4.9D-02, -1.2D+00, 3.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 4.417838 8 C s 242 -2.397191 9 N s 45 2.333435 2 C py 72 -2.182828 3 C s 103 -2.141693 4 C py 126 1.934032 5 C s 74 1.736992 3 C py 43 1.701710 2 C s 246 1.671608 9 N s 73 1.594161 3 C px Vector 296 Occ=0.000000D+00 E= 4.898811D+00 MO Center= 7.6D-01, 9.7D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.639027 4 C s 43 -2.618285 2 C s 68 2.354908 3 C s 72 2.234173 3 C s 242 -2.225754 9 N s 184 -1.997203 7 C s 73 -1.966993 3 C px 45 -1.743547 2 C py 127 -1.558379 5 C px 98 1.521683 4 C px Vector 297 Occ=0.000000D+00 E= 4.967193D+00 MO Center= 8.3D-01, 1.3D+00, -5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.295271 4 C s 188 -2.298922 7 C s 126 -2.135136 5 C s 43 -1.858976 2 C s 132 -1.685316 5 C py 271 -1.572481 10 O s 331 -1.553085 13 H s 115 1.470186 4 C dyz 83 -1.368331 3 C dxy 254 -1.154116 9 N dyz Vector 298 Occ=0.000000D+00 E= 4.999162D+00 MO Center= 4.2D-01, 1.9D+00, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.657227 2 C s 101 -3.311691 4 C s 74 2.844862 3 C py 130 2.721880 5 C s 188 -2.634044 7 C s 72 -2.344184 3 C s 73 2.284474 3 C px 83 -1.797219 3 C dxy 68 1.780838 3 C s 184 -1.767376 7 C s Vector 299 Occ=0.000000D+00 E= 5.008491D+00 MO Center= -9.1D-02, -1.2D-01, 7.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.944780 2 C py 132 -3.518179 5 C py 72 -3.360489 3 C s 217 3.357894 8 C s 101 2.815117 4 C s 188 -2.739918 7 C s 218 -2.283071 8 C px 189 -2.145699 7 C px 73 1.922031 3 C px 37 1.720876 2 C py Vector 300 Occ=0.000000D+00 E= 5.030081D+00 MO Center= 1.2D+00, 1.1D+00, -7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.802330 2 C s 126 2.536947 5 C s 130 2.073223 5 C s 99 2.042770 4 C py 188 -1.890695 7 C s 72 -1.763985 3 C s 132 -1.517913 5 C py 39 -1.492209 2 C s 112 -1.496752 4 C dxy 184 -1.484649 7 C s Vector 301 Occ=0.000000D+00 E= 5.055739D+00 MO Center= 8.2D-01, -2.5D-01, -3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.225088 4 C s 188 -3.507282 7 C s 132 -2.373799 5 C py 68 2.045472 3 C s 213 1.919464 8 C s 184 -1.443513 7 C s 39 -1.275503 2 C s 191 1.193698 7 C pz 190 -1.184763 7 C py 72 1.121918 3 C s Vector 302 Occ=0.000000D+00 E= 5.059404D+00 MO Center= 3.1D-01, 1.3D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.974597 4 C s 217 -3.162330 8 C s 188 -2.926546 7 C s 72 2.774939 3 C s 43 -2.555602 2 C s 45 -2.456798 2 C py 73 -2.127055 3 C px 132 -1.710296 5 C py 103 -1.173479 4 C py 133 1.175293 5 C pz Vector 303 Occ=0.000000D+00 E= 5.099149D+00 MO Center= -5.4D-01, 4.2D-01, 6.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.543910 5 C s 73 3.745994 3 C px 72 -3.481762 3 C s 45 3.375820 2 C py 101 -2.854835 4 C s 189 -2.768474 7 C px 218 -2.776332 8 C px 219 1.961431 8 C py 314 -1.904750 12 O s 46 -1.877183 2 C pz Vector 304 Occ=0.000000D+00 E= 5.101112D+00 MO Center= -8.2D-01, 2.2D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.155289 2 C py 72 -2.715265 3 C s 130 2.544842 5 C s 73 2.439577 3 C px 218 -2.338953 8 C px 112 2.135115 4 C dxy 314 -1.889526 12 O s 189 -1.848375 7 C px 242 1.773399 9 N s 101 -1.671486 4 C s Vector 305 Occ=0.000000D+00 E= 5.204873D+00 MO Center= -4.8D-01, -2.1D+00, 7.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.498769 7 C dxy 228 3.109758 8 C dxy 130 1.972135 5 C s 180 -1.970277 7 C s 68 1.927250 3 C s 217 -1.931692 8 C s 341 1.927524 14 H s 209 1.905475 8 C s 351 -1.909295 15 H s 210 1.896568 8 C px Vector 306 Occ=0.000000D+00 E= 5.321333D+00 MO Center= 2.6D-01, 9.4D-01, -3.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.485629 4 C s 188 -3.297073 7 C s 242 -3.211898 9 N s 217 -3.169122 8 C s 132 -2.352728 5 C py 45 -1.683592 2 C py 112 -1.583823 4 C dxy 130 1.562136 5 C s 246 1.535209 9 N s 310 1.537614 12 O s Vector 307 Occ=0.000000D+00 E= 5.335797D+00 MO Center= 5.7D-01, 3.2D-01, -3.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.222751 4 C s 188 -3.138997 7 C s 45 -2.622235 2 C py 72 2.292580 3 C s 217 -2.263448 8 C s 99 1.735191 4 C py 246 -1.699001 9 N s 128 1.643908 5 C py 132 -1.446946 5 C py 218 1.335655 8 C px Vector 308 Occ=0.000000D+00 E= 5.380953D+00 MO Center= 7.9D-01, 1.4D+00, -5.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.479622 9 N s 68 -4.052419 3 C s 99 -3.328478 4 C py 101 2.756974 4 C s 184 2.546926 7 C s 39 2.519001 2 C s 126 -2.446057 5 C s 98 -2.311858 4 C px 127 2.309095 5 C px 188 -2.257494 7 C s Vector 309 Occ=0.000000D+00 E= 5.478184D+00 MO Center= -9.7D-01, -3.8D-01, 4.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 5.031603 2 C py 72 -4.752243 3 C s 242 -4.225195 9 N s 41 -4.165190 2 C py 99 4.131451 4 C py 130 3.981218 5 C s 218 -3.585483 8 C px 132 -3.229778 5 C py 70 -3.053262 3 C py 189 -3.024104 7 C px Vector 310 Occ=0.000000D+00 E= 5.546004D+00 MO Center= 1.0D+00, 6.2D-01, -5.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.505400 9 N s 112 3.181437 4 C dxy 101 3.103772 4 C s 128 3.110365 5 C py 184 3.114716 7 C s 126 -2.994248 5 C s 98 -2.970779 4 C px 114 -2.628739 4 C dyy 141 -2.630413 5 C dxy 68 -2.389941 3 C s Vector 311 Occ=0.000000D+00 E= 5.740675D+00 MO Center= 4.7D-01, 1.9D+00, -4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -3.017443 9 N dxy 112 2.768949 4 C dxy 98 2.081867 4 C px 244 1.570966 9 N py 69 1.555863 3 C px 269 1.486639 10 O py 111 -1.435601 4 C dxx 115 -1.422982 4 C dyz 94 1.387329 4 C px 72 1.380279 3 C s Vector 312 Occ=0.000000D+00 E= 6.030095D+00 MO Center= 3.2D-01, 2.3D+00, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 1.835160 8 C s 257 1.690182 9 N dxy 111 1.640688 4 C dxx 292 1.538865 11 H s 72 -1.509257 3 C s 64 -1.450018 3 C s 268 1.382810 10 O px 45 1.245064 2 C py 270 -1.240841 10 O pz 113 -1.160040 4 C dxz Vector 313 Occ=0.000000D+00 E= 6.291976D+00 MO Center= -2.1D+00, -6.2D-01, 8.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 2.799225 2 C dxx 130 -2.716259 5 C s 36 -2.285382 2 C px 83 2.270427 3 C dxy 7 -2.136347 1 O px 55 -2.008632 2 C dxz 228 -1.819436 8 C dxy 331 1.805029 13 H s 217 1.777188 8 C s 351 1.713794 15 H s Vector 314 Occ=0.000000D+00 E= 6.338774D+00 MO Center= 1.3D+00, -7.6D-01, -4.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.340310 2 C s 97 3.133983 4 C s 68 -3.069826 3 C s 199 -2.843709 7 C dxy 140 -2.755909 5 C dxx 184 2.649650 7 C s 341 -2.399034 14 H s 213 -2.335333 8 C s 142 2.269665 5 C dxz 123 -2.186852 5 C px Vector 315 Occ=0.000000D+00 E= 6.415572D+00 MO Center= 1.5D+00, 1.2D+00, -9.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.035567 4 C dxy 68 -2.242109 3 C s 101 -2.112957 4 C s 239 1.988808 9 N px 184 1.892466 7 C s 307 1.900594 12 O px 83 1.852903 3 C dxy 188 1.746540 7 C s 39 1.665119 2 C s 97 1.638707 4 C s Vector 316 Occ=0.000000D+00 E= 6.741412D+00 MO Center= 1.9D+00, 1.6D+00, -1.2D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 322 1.660764 12 O dyz 68 1.259378 3 C s 319 0.850039 12 O dxy 101 -0.835504 4 C s 328 -0.832957 12 O dyz 98 0.780970 4 C px 184 -0.676190 7 C s 97 -0.594725 4 C s 130 0.596930 5 C s 275 0.546619 10 O s Vector 317 Occ=0.000000D+00 E= 6.794578D+00 MO Center= 1.7D+00, -7.5D-01, -6.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.345306 6 O dyz 246 -0.974591 9 N s 217 -0.921474 8 C s 173 -0.701959 6 O dyz 101 0.685064 4 C s 164 0.653855 6 O dxy 130 0.595123 5 C s 132 -0.505700 5 C py 188 -0.488440 7 C s 168 -0.470622 6 O dzz Vector 318 Occ=0.000000D+00 E= 6.809311D+00 MO Center= 1.9D+00, 1.2D+00, -1.1D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.532988 4 C s 246 -2.371210 9 N s 188 -2.081093 7 C s 68 1.790372 3 C s 98 1.344075 4 C px 132 -1.042911 5 C py 126 -0.946734 5 C s 321 0.910872 12 O dyy 72 0.865221 3 C s 43 -0.831734 2 C s Vector 319 Occ=0.000000D+00 E= 6.835901D+00 MO Center= -2.6D+00, -6.1D-01, 1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.414591 1 O dyz 28 -0.742461 1 O dyz 21 0.566273 1 O dyy 23 -0.520568 1 O dzz 19 0.500278 1 O dxy 57 0.488692 2 C dyz 217 0.437895 8 C s 167 -0.428860 6 O dyz 20 -0.307616 1 O dxz 27 -0.306938 1 O dyy Vector 320 Occ=0.000000D+00 E= 6.867370D+00 MO Center= 3.3D-01, 5.1D-01, -2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -0.853962 2 C s 283 0.843398 10 O dyz 39 0.815009 2 C s 101 0.811876 4 C s 280 0.724908 10 O dxy 143 0.675584 5 C dyy 246 -0.671418 9 N s 68 -0.647539 3 C s 217 -0.647164 8 C s 111 -0.636765 4 C dxx Vector 321 Occ=0.000000D+00 E= 6.878384D+00 MO Center= 6.2D-01, 1.4D+00, -4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.444983 2 C s 213 -1.029642 8 C s 68 -0.997734 3 C s 280 0.997005 10 O dxy 283 0.972530 10 O dyz 70 0.959250 3 C py 130 -0.872005 5 C s 217 0.738832 8 C s 286 -0.671100 10 O dxy 40 0.645295 2 C px Vector 322 Occ=0.000000D+00 E= 6.896493D+00 MO Center= 7.8D-01, 2.1D+00, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 1.446215 9 N s 242 1.361161 9 N s 126 -1.262739 5 C s 99 -0.998331 4 C py 184 0.889901 7 C s 127 0.798927 5 C px 284 0.781678 10 O dzz 279 -0.770202 10 O dxx 213 -0.621985 8 C s 314 -0.611593 12 O s Vector 323 Occ=0.000000D+00 E= 6.949870D+00 MO Center= -1.1D+00, -4.9D-01, 4.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 1.866467 8 C dxy 112 -1.778680 4 C dxy 184 1.676273 7 C s 56 1.636311 2 C dyy 199 1.574370 7 C dxy 83 -1.540502 3 C dxy 213 -1.373189 8 C s 97 1.349893 4 C s 143 -1.317224 5 C dyy 214 -1.274743 8 C px Vector 324 Occ=0.000000D+00 E= 6.963665D+00 MO Center= 1.3D+00, 1.5D+00, -8.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.086720 5 C s 99 1.728247 4 C py 98 -1.066312 4 C px 320 -0.924063 12 O dxz 242 -0.903461 9 N s 39 -0.830390 2 C s 128 0.815631 5 C py 243 0.809953 9 N px 217 0.796329 8 C s 101 -0.761831 4 C s Vector 325 Occ=0.000000D+00 E= 7.029614D+00 MO Center= 1.3D+00, -8.5D-01, -4.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.153933 6 O dxz 171 -0.834086 6 O dxz 163 0.690069 6 O dxx 142 -0.613084 5 C dxz 168 -0.588976 6 O dzz 20 -0.583516 1 O dxz 101 -0.576036 4 C s 169 -0.514860 6 O dxx 99 0.483272 4 C py 242 -0.470580 9 N s Vector 326 Occ=0.000000D+00 E= 7.066219D+00 MO Center= -2.0D+00, -5.8D-01, 8.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.358282 1 O dxz 26 -0.976511 1 O dxz 101 0.680523 4 C s 55 -0.624240 2 C dxz 18 0.538634 1 O dxx 165 0.528528 6 O dxz 23 -0.517777 1 O dzz 19 0.481348 1 O dxy 331 -0.434566 13 H s 171 -0.408633 6 O dxz Vector 327 Occ=0.000000D+00 E= 7.072535D+00 MO Center= 9.2D-01, 1.8D+00, -7.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.426210 9 N s 319 1.180797 12 O dxy 244 -1.139178 9 N py 98 -0.953682 4 C px 101 0.891639 4 C s 283 0.836631 10 O dyz 325 -0.828575 12 O dxy 322 -0.687406 12 O dyz 217 -0.682657 8 C s 289 -0.683370 10 O dyz Vector 328 Occ=0.000000D+00 E= 7.160832D+00 MO Center= 8.2D-01, 2.2D+00, -6.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.219386 9 N s 99 -2.457702 4 C py 271 -2.263497 10 O s 68 -1.713503 3 C s 243 -1.555534 9 N px 39 1.491067 2 C s 184 1.419606 7 C s 246 1.401801 9 N s 126 -1.314025 5 C s 244 -1.278097 9 N py Vector 329 Occ=0.000000D+00 E= 7.264706D+00 MO Center= 7.1D-01, 2.2D+00, -5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.939394 10 O s 68 -2.573169 3 C s 98 -2.361477 4 C px 244 -2.244009 9 N py 246 2.051910 9 N s 273 -1.525494 10 O py 281 1.430293 10 O dxz 292 -1.399381 11 H s 69 -1.216165 3 C px 243 1.180455 9 N px Vector 330 Occ=0.000000D+00 E= 7.283330D+00 MO Center= -6.6D-01, -6.6D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.756333 2 C dxy 141 -1.714876 5 C dxy 217 1.659619 8 C s 188 1.367017 7 C s 19 -1.345310 1 O dxy 25 1.230395 1 O dxy 164 1.153472 6 O dxy 45 1.142442 2 C py 68 1.133103 3 C s 170 -1.108608 6 O dxy Vector 331 Occ=0.000000D+00 E= 7.326583D+00 MO Center= -2.2D-01, -7.2D-01, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.677513 7 C s 101 -2.209997 4 C s 217 -2.137333 8 C s 141 -2.114002 5 C dxy 68 -1.981167 3 C s 54 -1.846219 2 C dxy 19 1.254809 1 O dxy 130 1.231749 5 C s 132 1.233857 5 C py 213 1.221581 8 C s Vector 332 Occ=0.000000D+00 E= 7.364267D+00 MO Center= 1.9D+00, -8.5D-01, -6.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.843186 6 O s 184 -4.985245 7 C s 127 -4.782513 5 C px 97 -4.555177 4 C s 68 3.609498 3 C s 126 3.580695 5 C s 140 -3.208300 5 C dxx 156 -3.114933 6 O px 213 2.837775 8 C s 242 -2.787381 9 N s Vector 333 Occ=0.000000D+00 E= 7.402014D+00 MO Center= 1.8D+00, 1.3D+00, -1.1D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.772637 12 O s 243 -3.871722 9 N px 126 -3.761301 5 C s 99 -3.325210 4 C py 155 -2.740513 6 O s 127 2.319611 5 C px 311 -2.311904 12 O px 184 1.999172 7 C s 245 1.821949 9 N pz 246 1.718852 9 N s Vector 334 Occ=0.000000D+00 E= 7.425063D+00 MO Center= -2.9D+00, -5.9D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.569484 1 O s 213 -4.672831 8 C s 68 -4.477936 3 C s 40 4.329603 2 C px 39 3.588272 2 C s 53 -3.532177 2 C dxx 11 3.263971 1 O px 184 2.771630 7 C s 35 -2.638758 2 C s 97 2.339970 4 C s Vector 335 Occ=0.000000D+00 E= 7.447718D+00 MO Center= 3.7D-01, 2.6D+00, -4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.224560 8 C s 292 -1.828154 11 H s 43 1.763858 2 C s 74 1.514649 3 C py 72 -1.446906 3 C s 272 -1.315388 10 O px 73 1.266824 3 C px 274 1.189824 10 O pz 155 -1.170181 6 O s 246 -1.103138 9 N s Vector 336 Occ=0.000000D+00 E= 8.661841D+00 MO Center= -4.5D-01, -1.8D+00, 6.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 4.807646 8 C s 180 4.570281 7 C s 184 3.609645 7 C s 213 3.536319 8 C s 43 2.749882 2 C s 224 -2.159514 8 C dyy 195 -2.136291 7 C dyy 226 -2.134102 8 C dzz 188 -2.118073 7 C s 197 -2.107936 7 C dzz Vector 337 Occ=0.000000D+00 E= 8.708575D+00 MO Center= -8.6D-01, 4.4D-02, 2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.205292 3 C s 97 4.811358 4 C s 39 3.504863 2 C s 93 3.011204 4 C s 35 2.954029 2 C s 246 -2.778119 9 N s 68 2.192361 3 C s 81 -2.175633 3 C dzz 76 -2.163385 3 C dxx 79 -2.170212 3 C dyy Vector 338 Occ=0.000000D+00 E= 8.790265D+00 MO Center= 6.9D-02, -4.3D-01, 6.5D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.640082 4 C s 122 4.290446 5 C s 93 3.867469 4 C s 126 3.156856 5 C s 35 -3.023709 2 C s 246 -2.635161 9 N s 39 -2.238019 2 C s 108 -1.991635 4 C dyy 110 -1.980628 4 C dzz 105 -1.964815 4 C dxx Vector 339 Occ=0.000000D+00 E= 8.854383D+00 MO Center= 5.6D-02, -7.2D-01, 9.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.712848 5 C s 97 -4.710135 4 C s 122 4.015001 5 C s 39 3.967137 2 C s 35 2.720753 2 C s 140 -2.410241 5 C dxx 213 -2.324232 8 C s 93 -2.238075 4 C s 134 -2.237113 5 C dxx 139 -2.245075 5 C dzz Vector 340 Occ=0.000000D+00 E= 8.946208D+00 MO Center= -6.5D-01, -8.6D-01, 4.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.984229 7 C s 68 5.607202 3 C s 184 5.356094 7 C s 217 5.126938 8 C s 213 -4.577786 8 C s 101 4.392137 4 C s 97 -3.622922 4 C s 103 -3.096124 4 C py 64 3.036666 3 C s 72 -2.903023 3 C s Vector 341 Occ=0.000000D+00 E= 9.018977D+00 MO Center= -6.6D-01, -9.0D-01, 4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.960941 2 C s 213 -6.993760 8 C s 184 6.946821 7 C s 68 -6.718030 3 C s 97 5.320330 4 C s 126 -5.220847 5 C s 101 2.730558 4 C s 64 -2.432629 3 C s 180 2.419331 7 C s 209 -2.283448 8 C s Vector 342 Occ=0.000000D+00 E= 1.274574D+01 MO Center= 9.3D-01, 1.4D+00, -6.8D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.865376 9 N s 238 6.711998 9 N s 101 4.710011 4 C s 188 -3.888597 7 C s 255 -3.242618 9 N dzz 250 -3.220262 9 N dxx 253 -3.233168 9 N dyy 217 3.044185 8 C s 256 -2.742975 9 N dxx 259 -2.702770 9 N dyy Vector 343 Occ=0.000000D+00 E= 1.778677D+01 MO Center= -5.6D-01, 1.3D+00, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 5.718454 9 N s 267 5.327923 10 O s 271 4.668723 10 O s 6 -4.439630 1 O s 10 -4.409046 1 O s 217 4.375426 8 C s 275 -4.356862 10 O s 130 -3.404186 5 C s 310 2.834386 12 O s 306 2.739732 12 O s Vector 344 Occ=0.000000D+00 E= 1.781452D+01 MO Center= -1.1D+00, 5.2D-01, 3.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.526857 1 O s 101 -5.483539 4 C s 6 5.404407 1 O s 43 5.215172 2 C s 246 4.899650 9 N s 267 4.248334 10 O s 271 4.015472 10 O s 275 -3.759466 10 O s 155 2.667311 6 O s 151 2.408212 6 O s Vector 345 Occ=0.000000D+00 E= 1.783698D+01 MO Center= 1.4D+00, -9.6D-01, -4.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.826271 6 O s 151 6.725014 6 O s 184 -3.895236 7 C s 97 -3.756467 4 C s 126 3.622062 5 C s 68 3.373142 3 C s 127 -3.360034 5 C px 213 3.375350 8 C s 130 3.198814 5 C s 163 -3.024868 6 O dxx Vector 346 Occ=0.000000D+00 E= 1.794492D+01 MO Center= 1.7D+00, 1.7D+00, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.309876 12 O s 310 -7.113951 12 O s 306 -6.475467 12 O s 246 -4.500745 9 N s 275 -4.399479 10 O s 247 -4.247362 9 N px 271 3.668584 10 O s 267 3.315715 10 O s 318 2.911228 12 O dxx 321 2.896170 12 O dyy Vector 347 Occ=0.000000D+00 E= 3.484460D+01 MO Center= -4.4D-01, -1.3D+00, 4.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.371351 7 C s 188 -4.168285 7 C s 39 3.638401 2 C s 209 3.531152 8 C s 180 3.411638 7 C s 246 -3.268914 9 N s 43 3.228069 2 C s 97 3.227388 4 C s 126 2.977279 5 C s 64 2.586358 3 C s Vector 348 Occ=0.000000D+00 E= 3.580981D+01 MO Center= -1.2D+00, -6.5D-01, 6.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.946712 8 C s 39 -4.708758 2 C s 188 4.682018 7 C s 101 -4.561599 4 C s 64 -4.248186 3 C s 217 -4.247415 8 C s 68 -2.993007 3 C s 60 2.849167 3 C s 209 2.845619 8 C s 205 -2.727369 8 C s Vector 349 Occ=0.000000D+00 E= 3.581595D+01 MO Center= 3.1D-01, -9.1D-01, 4.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.929736 5 C s 39 4.334437 2 C s 184 -4.284354 7 C s 122 4.246913 5 C s 118 -3.712512 5 C s 43 -3.032796 2 C s 140 -2.940815 5 C dxx 68 -2.768972 3 C s 143 -2.733759 5 C dyy 188 2.666552 7 C s Vector 350 Occ=0.000000D+00 E= 3.589164D+01 MO Center= -5.2D-01, -1.3D+00, 5.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.838713 7 C s 97 4.794836 4 C s 217 -4.810932 8 C s 39 4.698553 2 C s 184 -4.623685 7 C s 101 -4.401922 4 C s 68 -4.266423 3 C s 213 3.662659 8 C s 180 -3.370246 7 C s 130 3.319770 5 C s Vector 351 Occ=0.000000D+00 E= 3.615591D+01 MO Center= -2.2D-01, -1.4D-02, 1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.486510 4 C s 93 4.488803 4 C s 89 -3.669736 4 C s 111 -2.962048 4 C dxx 39 -2.787841 2 C s 246 -2.789945 9 N s 64 2.709695 3 C s 114 -2.714055 4 C dyy 35 -2.529412 2 C s 116 -2.498727 4 C dzz Vector 352 Occ=0.000000D+00 E= 3.634728D+01 MO Center= -4.3D-01, -5.4D-01, 2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.850403 4 C s 68 -4.285840 3 C s 184 3.439896 7 C s 64 -3.370771 3 C s 39 3.320407 2 C s 93 3.157728 4 C s 180 3.074230 7 C s 213 -3.066939 8 C s 126 -3.040425 5 C s 209 -2.794126 8 C s Vector 353 Occ=0.000000D+00 E= 5.105596D+01 MO Center= 9.3D-01, 1.4D+00, -6.9D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.956630 9 N s 101 5.529911 4 C s 238 5.300019 9 N s 188 -4.692073 7 C s 234 -4.505336 9 N s 217 4.248506 8 C s 259 -2.919496 9 N dyy 256 -2.865952 9 N dxx 261 -2.855739 9 N dzz 233 2.649941 9 N s Vector 354 Occ=0.000000D+00 E= 6.730529D+01 MO Center= -2.7D+00, -5.8D-01, 1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.441115 1 O s 6 4.957373 1 O s 2 -4.214389 1 O s 43 3.849772 2 C s 130 3.103020 5 C s 39 2.705309 2 C s 1 2.630337 1 O s 68 -2.619747 3 C s 27 -2.530794 1 O dyy 40 2.516739 2 C px Vector 355 Occ=0.000000D+00 E= 6.762147D+01 MO Center= 1.8D+00, -1.0D+00, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.481760 6 O s 151 4.873484 6 O s 97 -4.324732 4 C s 184 -4.321454 7 C s 147 -4.232374 6 O s 126 3.953739 5 C s 127 -3.859832 5 C px 130 3.818260 5 C s 213 3.646253 8 C s 101 -3.619064 4 C s Vector 356 Occ=0.000000D+00 E= 6.780944D+01 MO Center= 6.5D-01, 2.3D+00, -6.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 8.355471 9 N s 275 -6.106268 10 O s 271 6.004578 10 O s 101 -5.741780 4 C s 217 4.692538 8 C s 267 4.575391 10 O s 43 3.981155 2 C s 263 -3.786572 10 O s 310 3.582116 12 O s 314 -3.441805 12 O s Vector 357 Occ=0.000000D+00 E= 6.802172D+01 MO Center= 1.7D+00, 1.8D+00, -1.1D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.327325 12 O s 310 -7.494659 12 O s 275 -5.189831 10 O s 246 -5.014884 9 N s 247 -4.844519 9 N px 306 -4.500549 12 O s 271 4.037612 10 O s 302 3.888652 12 O s 101 3.000654 4 C s 248 2.460511 9 N py Final MO vectors ---------------- global array: alpha evecs[1:359,1:359], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00001 -0.00000 -0.00001 0.55269 0.00000 -0.00000 2 -0.00001 -0.00000 0.00001 0.46334 -0.00001 0.00002 3 -0.00000 -0.00000 0.00001 0.00138 -0.00004 -0.00001 4 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 5 0.00001 0.00000 -0.00001 -0.00047 0.00000 0.00001 6 -0.00003 0.00007 -0.00002 0.02068 0.00076 -0.00030 7 0.00003 0.00003 -0.00006 -0.00126 0.00028 0.00001 8 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00001 9 -0.00004 -0.00001 0.00003 0.00041 -0.00006 -0.00002 10 0.00083 0.00013 -0.00114 0.04287 -0.00110 0.00231 11 0.00031 0.00017 -0.00001 0.00326 -0.00013 0.00091 12 0.00001 -0.00001 0.00004 -0.00001 -0.00012 -0.00005 13 -0.00006 -0.00008 -0.00006 -0.00107 0.00010 -0.00029 14 0.00065 0.00186 -0.00118 -0.01129 0.00121 -0.00162 15 0.00037 0.00089 -0.00045 -0.00071 0.00068 -0.00137 16 -0.00030 0.00011 -0.00004 0.00005 -0.00022 -0.00005 17 -0.00008 -0.00029 0.00024 0.00018 -0.00008 0.00050 18 -0.00002 -0.00000 0.00001 -0.00684 -0.00001 0.00001 19 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 20 0.00001 0.00000 0.00002 -0.00011 -0.00003 0.00003 21 -0.00001 0.00000 0.00001 -0.00700 -0.00000 0.00001 22 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00003 23 -0.00001 -0.00000 0.00003 -0.00699 -0.00002 0.00003 24 -0.00002 0.00005 0.00005 -0.01375 0.00037 -0.00008 25 0.00003 -0.00002 -0.00005 0.00007 -0.00009 0.00003 26 -0.00007 -0.00002 -0.00005 0.00014 0.00010 -0.00010 27 -0.00007 0.00002 0.00008 -0.01362 0.00020 -0.00002 28 -0.00002 0.00001 -0.00006 0.00005 0.00016 -0.00014 29 -0.00006 0.00004 -0.00001 -0.01354 0.00035 -0.00013 30 0.00000 -0.00001 -0.00000 0.00004 -0.00000 -0.00012 31 -0.00001 0.00002 0.00001 -0.00020 0.00001 0.00003 32 -0.00002 0.00001 0.00003 -0.00019 -0.00002 0.00007 33 -0.00003 -0.00001 0.00001 -0.00000 -0.00004 -0.00000 34 0.00001 -0.00000 -0.00001 0.00006 0.00002 -0.00002 35 0.00010 0.00078 -0.00008 -0.00275 0.00395 -0.00622 36 0.00019 -0.00002 -0.00025 -0.00061 0.00038 -0.00067 37 0.00021 0.00009 0.00000 0.00004 0.00048 -0.00012 38 -0.00010 -0.00001 0.00006 0.00021 -0.00029 0.00027 39 0.00215 -0.00385 -0.01217 0.01802 -0.00655 0.01811 40 0.00131 -0.00008 -0.00616 0.01689 -0.00158 0.00372 41 0.00197 -0.00031 -0.00145 -0.00008 0.00059 0.00226 42 -0.00127 0.00008 0.00277 -0.00595 0.00039 -0.00225 43 0.02047 0.00771 0.01035 0.02414 0.00044 -0.00582 44 0.00057 -0.00286 0.00118 0.00007 -0.00251 0.00243 45 0.00645 0.00931 0.01573 -0.00330 0.01135 -0.00679 46 -0.00240 -0.00232 -0.00618 0.00126 -0.00322 0.00172 47 -0.00000 0.00004 -0.00003 -0.00014 0.00014 0.00008 48 0.00002 0.00002 0.00001 -0.00003 -0.00000 -0.00001 49 0.00000 -0.00000 0.00001 -0.00005 -0.00005 -0.00002 50 0.00002 0.00004 0.00004 -0.00023 -0.00002 -0.00006 51 -0.00001 -0.00000 -0.00004 0.00000 0.00008 0.00006 52 -0.00002 0.00002 -0.00000 -0.00023 0.00009 0.00003 53 -0.00034 0.00013 0.00037 -0.00134 -0.00016 -0.00317 54 0.00040 -0.00018 -0.00006 0.00008 -0.00058 0.00058 55 0.00000 0.00027 -0.00009 -0.00094 0.00158 0.00035 56 0.00033 0.00070 -0.00093 -0.00153 0.00447 -0.00368 57 -0.00038 -0.00010 0.00082 -0.00073 -0.00178 0.00087 58 0.00007 0.00049 0.00017 -0.00233 0.00158 -0.00240 59 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 60 -0.00002 -0.00003 0.00000 0.00001 0.00005 0.00003 61 -0.00005 -0.00002 -0.00004 -0.00002 0.00021 0.00013 62 -0.00006 -0.00001 0.00002 -0.00002 0.00003 -0.00009 63 0.00005 0.00002 0.00001 0.00001 -0.00006 -0.00003 64 0.00165 0.00029 -0.00036 0.00033 -0.00469 0.00204 65 0.00038 0.00018 0.00024 -0.00007 -0.00157 -0.00121 66 0.00049 0.00014 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0.00000 0.00000 346 -0.00351 0.00345 0.00228 0.00000 0.00000 347 0.01629 0.01399 0.00287 0.00000 0.00000 348 -0.03770 -0.01070 0.00233 0.00000 0.00000 349 0.00266 -0.00634 -0.00590 0.00000 0.00000 350 0.00578 -0.00486 0.00166 0.00000 0.00000 351 0.10320 -0.01875 -0.01306 0.00000 0.00000 352 0.17548 -0.06381 0.07793 0.00000 0.00000 353 0.22002 0.04139 0.23657 0.00000 0.00000 354 0.00992 -0.00288 -0.00000 0.00000 0.00000 355 0.00204 0.00045 -0.00141 0.00000 0.00000 356 -0.00429 0.00196 0.00138 0.00000 0.00000 357 -0.03687 0.01057 0.00352 0.00000 0.00000 358 0.01426 0.00131 0.00362 0.00000 0.00000 359 0.01367 -0.00713 -0.00540 0.00000 0.00000 center of mass -------------- x = 0.03401596 y = 0.02162248 z = -0.02731963 moments of inertia (a.u.) ------------------ 1546.776367516738 -299.041752814538 596.275984236374 -299.041752814538 1664.315163797420 365.648478232237 596.275984236374 365.648478232237 2567.146860584552 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000 1 1 0 0 -0.003801 -0.001901 -0.001901 0.000000 1 0 1 0 -0.344113 -0.172057 -0.172057 -0.000000 1 0 0 1 0.653993 0.326996 0.326996 -0.000000 2 2 0 0 -82.638830 -382.294877 -382.294877 681.950924 2 1 1 0 -6.068840 -76.755367 -76.755367 147.441894 2 1 0 1 14.243365 157.920671 157.920671 -301.597977 2 0 2 0 -50.579428 -352.953244 -352.953244 655.327060 2 0 1 1 3.495526 97.384765 97.384765 -191.274004 2 0 0 2 -54.396811 -109.867525 -109.867525 165.338239 Task times cpu: 1216.4s wall: 1219.0s 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-115925.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 40 is plotted max element 0.26559806162521277 Task times cpu: 1.9s wall: 1.9s 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-115925.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 41 is plotted max element 0.23441950185834970 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: 745 745 8.66e+04 3475 4.98e+04 0 0 1.54e+04 number of processes/call 1.18e+00 3.09e+00 1.09e+00 0.00e+00 0.00e+00 bytes total: 9.45e+08 1.77e+08 4.39e+08 0.00e+00 0.00e+00 1.23e+05 bytes remote: 5.33e+08 1.40e+08 1.95e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 4060320 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 53 current total bytes 0 0 maximum total bytes 121448 39585400 maximum total K-bytes 122 39586 maximum total M-bytes 1 40 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, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 1220.2s wall: 1223.0s # MYMACHINENAME: Eric Bylaska - arrow2.emsl.pnl.gov :MYMACHINENAME