Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=57926 datafilename=mo_orbital_nwchemarrows.out-1883-2021-11-3-14:37:3 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 127509 ######################## # # NWChemJobId: 612278c5b14df0889ddd2dfc # # NWChem Input Generation (tnt_submit5) - The current time is Sun Aug 22 09:18:08 2021 # - adding tag homolumoresubmitjob:57926:homolumoresubmitjob osmiles:O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)N(=O)=O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 127509 # - mformula = C8H7N3O6 # - name = /srv/arrows/Projects/Work/homolumo-57926.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)N(=O)=O # - csmiles = O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)N(=O)=O # - InChI = InChI=1S/C8H7N3O6/c1-4-6(9(12)13)2-7-5(3-17-11(7)16)8(4)10(14)15/h5,8H,3H2,1H3/t5-,8+/m1/s1 # - InChIKey = RFFFJPJTIPUWRZ-XRGYYRRGSA-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 = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # O # # O. # # | | # | | # | | | # / # | # N _.. # _/ \_ # _/ _ __/ \_ N # _/ _/ \_ _/ \__ ___ # / _/ \__ _/ \_ ___/ # O / \__. \_./ \ # | | \ # | | \ # | | \ # | | O # | | # | | # | | # | | / # H _. ___ / # __ __/ \__ __/ \___ / # \__ _/ \__ __/\__ \___ / # \_ __/ \__ __/ \_ \ \__/ # \__/ \__/ \_\ /_ # / | \ \ \_ \ | \ # / \ __ \ \ / \_ # | \ __ | | \ # / | \___ \ H | \ # / \ __ \ \ H # / \ \_ \ # \ H # H H H \ # | # \ # \ # \ # \ # # ______ # N O # ______ # / # | / # / | # / / # / # # O # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C8H7N3O6 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:57926:homolumoresubmitjob osmiles:O=N(=O)[C]1[C][C]2N([O])OC[C@H]2[C@H]([C]1C)N(=O)=O:osmiles echo start dft-b3lyp-127509 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz O 0.318470 -1.119965 2.162687 N 0.644418 -1.814134 1.219349 O 1.377487 -2.791582 1.264988 C 0.147713 -1.408836 -0.187026 H 0.118147 -2.358139 -0.714008 C -1.241759 -0.823068 -0.101379 C -1.391179 0.514622 -0.302851 N -2.771663 1.063016 -0.448325 O -3.573372 0.874728 0.453816 O -2.987862 1.668756 -1.484463 C -0.367308 1.497207 -0.217472 C 0.861628 0.949487 -0.474637 C 1.157793 -0.467983 -0.866143 H 0.988633 -0.590422 -1.939309 C 2.652462 -0.589736 -0.553929 H 2.864318 -1.011308 0.426194 H 3.226401 -1.112366 -1.311893 N 2.036667 1.634141 -0.333286 O 2.280790 2.776053 -0.102727 O 3.139095 0.784787 -0.555473 C -2.338717 -1.773050 0.272570 H -2.561514 -1.680353 1.338007 H -3.265504 -1.559703 -0.256312 H -2.049720 -2.804491 0.075323 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 2.126000 1.576000 2.096000 1.172000 1.635000 1.635000 2.126000 1.576000 1.576000 1.635000 1.635000 2.096000 1.172000 2.096000 1.172000 1.172000 2.126000 1.576000 1.576000 2.096000 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-127509.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 62 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-127509.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 63 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 127509 ######################## ================================================================================ 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 = arrow4 program = /home/bylaska/bin/nwchem date = Wed Nov 3 12:06:05 2021 compiled = Thu_Oct_18_13:57:08_2018 source = /home/bylaska/nwchem-releases/nwchem-new 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-127509. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-127509.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=C8H7N3O6 charge=0 mult=1 ------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.31841051 -1.11995252 2.16262579 2 N 7.0000 0.64435851 -1.81412152 1.21928779 3 O 8.0000 1.37742751 -2.79156952 1.26492679 4 C 6.0000 0.14765351 -1.40882352 -0.18708721 5 H 1.0000 0.11808751 -2.35812652 -0.71406921 6 C 6.0000 -1.24181849 -0.82305552 -0.10144021 7 C 6.0000 -1.39123849 0.51463448 -0.30291221 8 N 7.0000 -2.77172249 1.06302848 -0.44838621 9 O 8.0000 -3.57343149 0.87474048 0.45375479 10 O 8.0000 -2.98792149 1.66876848 -1.48452421 11 C 6.0000 -0.36736749 1.49721948 -0.21753321 12 C 6.0000 0.86156851 0.94949948 -0.47469821 13 C 6.0000 1.15773351 -0.46797052 -0.86620421 14 H 1.0000 0.98857351 -0.59040952 -1.93937021 15 C 6.0000 2.65240251 -0.58972352 -0.55399021 16 H 1.0000 2.86425851 -1.01129552 0.42613279 17 H 1.0000 3.22634151 -1.11235352 -1.31195421 18 N 7.0000 2.03660751 1.63415348 -0.33334721 19 O 8.0000 2.28073051 2.77606548 -0.10278821 20 O 8.0000 3.13903551 0.78479948 -0.55553421 21 C 6.0000 -2.33877649 -1.77303752 0.27250879 22 H 1.0000 -2.56157349 -1.68034052 1.33794579 23 H 1.0000 -3.26556349 -1.55969052 -0.25637321 24 H 1.0000 -2.04977949 -2.80447852 0.07526179 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1271.1703190061 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 24 geometry O 0.31841051 -1.11995252 2.16262579 N 0.64435851 -1.81412152 1.21928779 O 1.37742751 -2.79156952 1.26492679 C 0.14765351 -1.40882352 -0.18708721 H 0.11808751 -2.35812652 -0.71406921 C -1.24181849 -0.82305552 -0.10144021 C -1.39123849 0.51463448 -0.30291221 N -2.77172249 1.06302848 -0.44838621 O -3.57343149 0.87474048 0.45375479 O -2.98792149 1.66876848 -1.48452421 C -0.36736749 1.49721948 -0.21753321 C 0.86156851 0.94949948 -0.47469821 C 1.15773351 -0.46797052 -0.86620421 H 0.98857351 -0.59040952 -1.93937021 C 2.65240251 -0.58972352 -0.55399021 H 2.86425851 -1.01129552 0.42613279 H 3.22634151 -1.11235352 -1.31195421 N 2.03660751 1.63415348 -0.33334721 O 2.28073051 2.77606548 -0.10278821 O 3.13903551 0.78479948 -0.55553421 C -2.33877649 -1.77303752 0.27250879 H -2.56157349 -1.68034052 1.33794579 H -3.26556349 -1.55969052 -0.25637321 H -2.04977949 -2.80447852 0.07526179 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.29740 | 1.21573 3 O | 2 N | 2.31048 | 1.22265 4 C | 2 N | 2.92076 | 1.54560 5 H | 4 C | 2.05256 | 1.08617 6 C | 4 C | 2.85411 | 1.51033 7 C | 6 C | 2.57192 | 1.36100 8 N | 7 C | 2.82047 | 1.49253 9 O | 8 N | 2.30829 | 1.22149 10 O | 8 N | 2.30457 | 1.21953 11 C | 7 C | 2.68652 | 1.42165 12 C | 11 C | 2.58859 | 1.36982 13 C | 4 C | 2.90715 | 1.53840 13 C | 12 C | 2.83472 | 1.50007 14 H | 13 C | 2.06603 | 1.09329 15 C | 13 C | 2.89464 | 1.53178 16 H | 15 C | 2.05559 | 1.08777 17 H | 15 C | 2.05021 | 1.08492 18 N | 12 C | 2.58378 | 1.36728 19 O | 18 N | 2.24926 | 1.19026 20 O | 15 C | 2.75546 | 1.45812 20 O | 18 N | 2.66318 | 1.40930 21 C | 6 C | 2.83183 | 1.49854 22 H | 21 C | 2.06438 | 1.09242 23 H | 21 C | 2.05639 | 1.08819 24 H | 21 C | 2.05824 | 1.08917 ------------------------------------------------------------------------------ number of included internuclear distances: 25 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 126.03 1 O | 2 N | 4 C | 118.04 3 O | 2 N | 4 C | 115.87 2 N | 4 C | 5 H | 102.77 2 N | 4 C | 6 C | 110.23 2 N | 4 C | 13 C | 110.55 5 H | 4 C | 6 C | 109.96 5 H | 4 C | 13 C | 109.77 6 C | 4 C | 13 C | 113.07 4 C | 6 C | 7 C | 118.28 4 C | 6 C | 21 C | 116.21 7 C | 6 C | 21 C | 125.43 6 C | 7 C | 8 N | 118.50 6 C | 7 C | 11 C | 126.25 8 N | 7 C | 11 C | 114.71 7 C | 8 N | 9 O | 118.58 7 C | 8 N | 10 O | 115.42 9 O | 8 N | 10 O | 125.99 7 C | 11 C | 12 C | 111.01 11 C | 12 C | 13 C | 127.15 11 C | 12 C | 18 N | 123.46 13 C | 12 C | 18 N | 109.30 4 C | 13 C | 12 C | 109.45 4 C | 13 C | 14 H | 105.26 4 C | 13 C | 15 C | 120.14 12 C | 13 C | 14 H | 109.36 12 C | 13 C | 15 C | 102.39 14 H | 13 C | 15 C | 110.01 13 C | 15 C | 16 H | 113.86 13 C | 15 C | 17 H | 114.34 13 C | 15 C | 20 O | 104.51 16 H | 15 C | 17 H | 109.86 16 H | 15 C | 20 O | 107.54 17 H | 15 C | 20 O | 106.07 12 C | 18 N | 19 O | 132.59 12 C | 18 N | 20 O | 110.74 19 O | 18 N | 20 O | 116.63 15 C | 20 O | 18 N | 107.87 6 C | 21 C | 22 H | 109.81 6 C | 21 C | 23 H | 112.20 6 C | 21 C | 24 H | 111.16 22 H | 21 C | 23 H | 106.48 22 H | 21 C | 24 H | 108.13 23 H | 21 C | 24 H | 108.88 ------------------------------------------------------------------------------ number of included internuclear angles: 44 ============================================================================== warning:::::::::::::: from_nwchemrc NWCHEM_BASIS_LIBRARY set to: but file does not exist ! using compiled in library Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C8H7N3O6 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 8.000 1.576 2 7.000 2.126 3 8.000 1.576 4 6.000 2.096 5 1.000 1.172 6 6.000 1.635 7 6.000 1.635 8 7.000 2.126 9 8.000 1.576 10 8.000 1.576 11 6.000 1.635 12 6.000 1.635 13 6.000 2.096 14 1.000 1.172 15 6.000 2.096 16 1.000 1.172 17 1.000 1.172 18 7.000 2.126 19 8.000 1.576 20 8.000 1.576 21 6.000 2.096 22 1.000 1.172 23 1.000 1.172 24 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.60170861 -2.11640339 4.08677016 1.576 2 1.21766102 -3.42819259 2.30411982 2.126 3 2.60296056 -5.27530148 2.39036503 1.576 4 0.27902467 -2.66229043 -0.35354356 2.096 5 0.22315303 -4.45621298 -1.34939514 1.172 6 -2.34669668 -1.55534941 -0.19169420 1.635 7 -2.62905953 0.97251814 -0.57242107 1.635 8 -5.23779603 2.00883254 -0.84732707 2.126 9 -6.75280636 1.65301981 0.85747222 1.576 10 -5.64635290 3.15351516 -2.80534398 1.576 11 -0.69422390 2.82933455 -0.41107816 1.635 12 1.62812840 1.79429384 -0.89704954 1.635 13 2.18779910 -0.88433606 -1.63688861 2.096 14 1.86813305 -1.11571222 -3.66487829 1.172 15 5.01231395 -1.11441587 -1.04688970 2.096 16 5.41266374 -1.91107143 0.80527421 1.172 17 6.09690140 -2.10204336 -2.47923397 1.172 18 3.84863014 3.08810229 -0.62993489 2.126 19 4.30995571 5.24600308 -0.19424155 1.576 20 5.93191698 1.48305597 -1.04980743 1.576 21 -4.41964672 -3.35055509 0.51496694 2.096 22 -4.84067200 -3.17538316 2.52835093 1.172 23 -6.17102020 -2.94738772 -0.48447512 1.172 24 -3.87352158 -5.29969595 0.14222416 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 64, 0 ) 0 2 ( 44, 0 ) 0 3 ( 62, 0 ) 0 4 ( 30, 0 ) 0 5 ( 30, 0 ) 0 6 ( 11, 0 ) 0 7 ( 18, 0 ) 0 8 ( 58, 0 ) 0 9 ( 59, 0 ) 0 10 ( 62, 0 ) 0 11 ( 51, 0 ) 0 12 ( 9, 0 ) 0 13 ( 25, 0 ) 0 14 ( 31, 0 ) 0 15 ( 55, 0 ) 0 16 ( 26, 0 ) 0 17 ( 31, 0 ) 0 18 ( 59, 0 ) 0 19 ( 62, 0 ) 0 20 ( 35, 0 ) 0 21 ( 76, 0 ) 0 22 ( 29, 0 ) 0 23 ( 29, 0 ) 0 24 ( 29, 0 ) 0 number of -cosmo- surface points = 985 molecular surface = 224.271 angstrom**2 molecular volume = 137.124 angstrom**3 G(cav/disp) = 1.981 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 24 No. of electrons : 124 Alpha electrons : 62 Beta electrons : 62 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 563 number of shells: 229 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 19.0 434 N 0.65 49 18.0 434 C 0.70 49 17.0 434 H 0.35 45 18.0 434 Grid pruning is: on Number of quadrature shells: 1148 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 5.32350E-07 Largest S eigenvalue : 4.45689E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 5.32D-07 1.57D-06 2.56D-06 3.28D-06 4.46D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -916.44228849 Non-variational initial energy ------------------------------ Total energy = -926.023714 1-e energy = -3781.297392 2-e energy = 1584.103360 HOMO = -0.227645 LUMO = -0.115274 Time after variat. SCF: 93.5 Time prior to 1st pass: 93.5 Grid integrated density: 123.998197492304 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242166 Stack Space remaining (MW): 62.26 62255516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -923.4941721188 -2.19D+03 1.59D+02 9.09D+00 193.1 Grid integrated density: 123.999812849127 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -918.6973855419 4.80D+00 8.82D+00 4.09D+01 317.2 Grid integrated density: 123.999810413830 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 3 -921.5725353215 -2.88D+00 4.11D+00 9.75D+00 440.3 Grid integrated density: 123.999803908933 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 4 -921.8681209764 -2.96D-01 1.52D+00 7.63D+00 562.4 Grid integrated density: 123.999800833635 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 5 -922.0079886045 -1.40D-01 1.84D+00 6.83D+00 685.4 Grid integrated density: 123.999798822986 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 6 -921.8920123643 1.16D-01 1.84D+00 7.75D+00 808.1 Grid integrated density: 123.999797334912 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 7 -922.0657959517 -1.74D-01 5.98D-01 6.68D+00 929.4 Grid integrated density: 123.999796682595 Requested integration accuracy: 0.10E-05 Resetting Diis d= 0,ls=0.0,diis 8 -922.0257111286 4.01D-02 1.41D+00 6.91D+00 1052.1 Grid integrated density: 123.999802705616 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 9 -922.0643850660 -3.87D-02 1.77D+02 6.84D+00 1175.5 d= 0,ls=0.0,diis 10 -923.7873352105 -1.72D+00 7.75D-03 5.66D+00 1272.9 d= 0,ls=0.5,diis 11 -922.5402303252 1.25D+00 2.49D-03 1.01D+01 1370.4 d= 0,ls=0.5,diis 12 -923.5644782985 -1.02D+00 1.84D-03 4.05D+00 1467.8 d= 0,ls=0.5,diis 13 -924.1384707408 -5.74D-01 1.29D-03 1.47D+00 1564.8 d= 0,ls=0.5,diis 14 -924.3418978871 -2.03D-01 1.07D-03 5.49D-01 1662.1 d= 0,ls=0.5,diis 15 -924.4427031267 -1.01D-01 8.54D-04 1.71D-01 1761.8 d= 0,ls=0.5,diis 16 -924.4848156328 -4.21D-02 6.25D-04 5.41D-02 1862.8 d= 0,ls=0.5,diis 17 -924.5049772979 -2.02D-02 4.92D-04 2.00D-02 1963.6 d= 0,ls=0.5,diis 18 -924.5154599904 -1.05D-02 4.12D-04 1.12D-02 2061.6 d= 0,ls=0.5,diis 19 -924.5214530325 -5.99D-03 3.13D-04 1.04D-02 2162.5 d= 0,ls=0.5,diis 20 -924.5250367624 -3.58D-03 2.11D-04 1.21D-02 2265.0 d= 0,ls=0.5,diis 21 -924.5277332203 -2.70D-03 1.63D-04 1.05D-02 2365.6 d= 0,ls=0.5,diis 22 -924.5301561177 -2.42D-03 1.45D-04 5.92D-03 2466.0 d= 0,ls=0.5,diis 23 -924.5318428472 -1.69D-03 1.16D-04 3.60D-03 2566.9 d= 0,ls=0.5,diis 24 -924.5330205378 -1.18D-03 9.77D-05 2.26D-03 2665.7 d= 0,ls=0.5,diis 25 -924.5338188750 -7.98D-04 8.35D-05 1.61D-03 2764.5 d= 0,ls=0.5,diis 26 -924.5343879458 -5.69D-04 7.59D-05 1.16D-03 2860.1 d= 0,ls=0.5,diis 27 -924.5348077697 -4.20D-04 6.07D-05 8.53D-04 2956.7 d= 0,ls=0.5,diis 28 -924.5351089025 -3.01D-04 5.78D-05 5.72D-04 3055.6 d= 0,ls=0.5,diis 29 -924.5353120045 -2.03D-04 4.79D-05 5.34D-04 3154.5 d= 0,ls=0.5,diis 30 -924.5354668621 -1.55D-04 3.80D-05 4.24D-04 3251.2 d= 0,ls=0.5,diis 31 -924.5355809407 -1.14D-04 3.08D-05 2.99D-04 3347.4 d= 0,ls=0.5,diis 32 -924.5356592388 -7.83D-05 2.68D-05 2.13D-04 3447.0 d= 0,ls=0.5,diis 33 -924.5357151653 -5.59D-05 2.36D-05 1.61D-04 3543.5 d= 0,ls=0.5,diis 34 -924.5357551803 -4.00D-05 1.96D-05 1.29D-04 3639.8 d= 0,ls=0.5,diis 35 -924.5357846286 -2.94D-05 1.52D-05 9.73D-05 3738.9 d= 0,ls=0.5,diis 36 -924.5358053510 -2.07D-05 1.43D-05 7.10D-05 3835.4 d= 0,ls=0.5,diis 37 -924.5358202566 -1.49D-05 1.12D-05 5.65D-05 3931.9 d= 0,ls=0.5,diis 38 -924.5358308281 -1.06D-05 1.01D-05 4.29D-05 4030.5 d= 0,ls=0.5,diis 39 -924.5358386813 -7.85D-06 8.06D-06 3.30D-05 4129.2 d= 0,ls=0.5,diis 40 -924.5358443680 -5.69D-06 7.08D-06 2.36D-05 4224.7 d= 0,ls=0.5,diis 41 -924.5358481537 -3.79D-06 5.94D-06 1.95D-05 4323.7 d= 0,ls=0.5,diis 42 -924.5358509826 -2.83D-06 5.01D-06 1.53D-05 4420.8 d= 0,ls=0.5,diis 43 -924.5358529808 -2.00D-06 4.28D-06 1.20D-05 4518.0 d= 0,ls=0.5,diis 44 -924.5358543757 -1.39D-06 3.55D-06 9.84D-06 4618.7 d= 0,ls=0.5,diis 45 -924.5358554282 -1.05D-06 2.88D-06 7.48D-06 4717.3 d= 0,ls=0.5,diis 46 -924.5358561688 -7.41D-07 2.28D-06 5.58D-06 4816.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62238198 Stack Space remaining (MW): 62.26 62255516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -924.5632139663 -2.74D-02 1.39D-03 2.41D-02 5007.9 d= 0,ls=0.5,diis 2 -924.5695896743 -6.38D-03 7.02D-04 7.87D-03 5116.6 d= 0,ls=0.5,diis 3 -924.5713147309 -1.73D-03 3.94D-04 1.86D-03 5222.8 d= 0,ls=0.5,diis 4 -924.5718965405 -5.82D-04 2.12D-04 5.84D-04 5329.7 d= 0,ls=0.5,diis 5 -924.5721489646 -2.52D-04 1.17D-04 2.30D-04 5435.9 d= 0,ls=0.5,diis 6 -924.5722662883 -1.17D-04 6.70D-05 9.72D-05 5543.4 d= 0,ls=0.5,diis 7 -924.5723271709 -6.09D-05 3.79D-05 5.31D-05 5651.2 d= 0,ls=0.5,diis 8 -924.5723618012 -3.46D-05 2.41D-05 3.11D-05 5758.8 d= 0,ls=0.5,diis 9 -924.5723825961 -2.08D-05 1.54D-05 2.45D-05 5867.9 d= 0,ls=0.5,diis 10 -924.5723962778 -1.37D-05 1.18D-05 1.71D-05 5975.3 d= 0,ls=0.5,diis 11 -924.5724057523 -9.47D-06 8.83D-06 1.30D-05 6082.9 d= 0,ls=0.5,diis 12 -924.5724125361 -6.78D-06 7.36D-06 7.95D-06 6190.5 d= 0,ls=0.5,diis 13 -924.5724169989 -4.46D-06 5.73D-06 6.97D-06 6297.6 d= 0,ls=0.5,diis 14 -924.5724201948 -3.20D-06 5.82D-06 5.46D-06 6404.7 d= 0,ls=0.5,diis 15 -924.5724224950 -2.30D-06 3.96D-06 5.38D-06 6512.1 d= 0,ls=0.5,diis 16 -924.5724241775 -1.68D-06 3.36D-06 4.22D-06 6619.4 d= 0,ls=0.5,diis 17 -924.5724254368 -1.26D-06 2.75D-06 2.88D-06 6726.7 d= 0,ls=0.5,diis 18 -924.5724263289 -8.92D-07 2.35D-06 1.94D-06 6834.3 Total DFT energy = -924.572426944064 One electron energy = -3783.250442505538 Coulomb energy = 1706.598043903334 Exchange-Corr. energy = -118.093763278768 Nuclear repulsion energy = 1271.170319006109 COSMO energy = -0.996584069201 Numeric. integr. density = 123.999957722870 Total iterative time = 6839.1s COSMO solvation results ----------------------- gas phase energy = -924.535856688900 sol phase energy = -924.572426944064 (electrostatic) solvation energy = 0.036570255164 ( 22.95 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.924502D+01 MO Center= 3.1D+00, 7.8D-01, -5.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 476 0.552740 20 O s 477 0.463149 20 O s 489 -0.051235 20 O s 431 0.047109 18 N s 485 0.045365 20 O s 314 -0.036851 12 C s Vector 2 Occ=2.000000D+00 E=-1.922234D+01 MO Center= 2.3D+00, 2.8D+00, -1.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 447 0.552699 19 O s 448 0.463202 19 O s 460 -0.065150 19 O s 431 0.061780 18 N s 456 0.048165 19 O s 433 0.029673 18 N py Vector 3 Occ=2.000000D+00 E=-1.920853D+01 MO Center= 3.2D-01, -1.1D+00, 2.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552697 1 O s 2 0.463202 1 O s 14 -0.051454 1 O s 10 0.045967 1 O s 43 0.029401 2 N s Vector 4 Occ=2.000000D+00 E=-1.920599D+01 MO Center= 1.4D+00, -2.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552695 3 O s 60 0.463225 3 O s 72 -0.059171 3 O s 68 0.046253 3 O s 43 0.044105 2 N s Vector 5 Occ=2.000000D+00 E=-1.920273D+01 MO Center= -3.0D+00, 1.7D+00, -1.5D+00, r^2= 1.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.552523 10 O s 244 0.463154 10 O s 256 -0.047107 10 O s 252 0.043738 10 O s 198 0.025415 8 N s Vector 6 Occ=2.000000D+00 E=-1.920239D+01 MO Center= -3.6D+00, 8.8D-01, 4.5D-01, r^2= 1.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.552528 9 O s 215 0.463125 9 O s 227 -0.049672 9 O s 223 0.043846 9 O s Vector 7 Occ=2.000000D+00 E=-1.458944D+01 MO Center= 6.4D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457554 2 N s 39 0.059694 2 N s Vector 8 Occ=2.000000D+00 E=-1.458583D+01 MO Center= 2.0D+00, 1.6D+00, -3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 418 0.559249 18 N s 419 0.457593 18 N s 427 0.056073 18 N s 314 0.026118 12 C s Vector 9 Occ=2.000000D+00 E=-1.458538D+01 MO Center= -2.8D+00, 1.1D+00, -4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.559260 8 N s 186 0.457625 8 N s 194 0.050718 8 N s Vector 10 Occ=2.000000D+00 E=-1.028148D+01 MO Center= 1.5D-01, -1.4D+00, -1.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565316 4 C s 89 0.452652 4 C s 97 0.057478 4 C s 93 0.031805 4 C s 103 -0.025768 4 C py Vector 11 Occ=2.000000D+00 E=-1.026941D+01 MO Center= 2.7D+00, -5.9D-01, -5.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 369 0.565294 15 C s 370 0.452897 15 C s 378 0.074067 15 C s 382 0.042761 15 C s 374 0.030070 15 C s Vector 12 Occ=2.000000D+00 E=-1.026707D+01 MO Center= -1.4D+00, 5.0D-01, -3.0D-01, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.561958 7 C s 157 0.449915 7 C s 165 0.071640 7 C s 127 0.060795 6 C s 128 0.048815 6 C s 518 -0.030865 21 C s 161 0.030343 7 C s 179 -0.025040 7 C dxx Vector 13 Occ=2.000000D+00 E=-1.026370D+01 MO Center= -1.2D+00, -8.1D-01, -1.0D-01, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 0.561967 6 C s 128 0.450068 6 C s 136 0.070796 6 C s 156 -0.060946 7 C s 157 -0.048661 7 C s 140 -0.033629 6 C s 43 0.032384 2 N s 132 0.029893 6 C s Vector 14 Occ=2.000000D+00 E=-1.026222D+01 MO Center= 8.6D-01, 9.5D-01, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.565205 12 C s 302 0.452435 12 C s 310 0.080043 12 C s 306 0.030464 12 C s 327 -0.025304 12 C dyy Vector 15 Occ=2.000000D+00 E=-1.024296D+01 MO Center= 1.2D+00, -4.7D-01, -8.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.565290 13 C s 331 0.452555 13 C s 339 0.055952 13 C s 335 0.034454 13 C s Vector 16 Occ=2.000000D+00 E=-1.021172D+01 MO Center= -3.7D-01, 1.5D+00, -2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.565178 11 C s 273 0.453008 11 C s 277 0.039705 11 C s 281 0.036968 11 C s Vector 17 Occ=2.000000D+00 E=-1.019383D+01 MO Center= -2.3D+00, -1.8D+00, 2.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 505 0.565204 21 C s 506 0.452796 21 C s 514 0.064820 21 C s 518 0.043533 21 C s 510 0.032920 21 C s 140 -0.032053 6 C s Vector 18 Occ=2.000000D+00 E=-1.274946D+00 MO Center= 7.4D-01, -1.8D+00, 1.5D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.385069 2 N s 6 0.277216 1 O s 64 0.264340 3 O s 10 0.157799 1 O s 39 0.158347 2 N s 68 0.153064 3 O s 31 -0.138412 2 N s 97 -0.098014 4 C s 2 -0.094756 1 O s 30 -0.091810 2 N s Vector 19 Occ=2.000000D+00 E=-1.270614D+00 MO Center= -3.0D+00, 1.2D+00, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.385016 8 N s 248 0.269180 10 O s 219 0.266449 9 O s 194 0.167448 8 N s 252 0.161589 10 O s 223 0.151422 9 O s 186 -0.138390 8 N s 198 0.116463 8 N s 170 0.108325 7 C px 244 -0.092336 10 O s Vector 20 Occ=2.000000D+00 E=-1.270201D+00 MO Center= 2.2D+00, 1.9D+00, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 0.365952 18 N s 452 0.332041 19 O s 456 0.219907 19 O s 481 0.196554 20 O s 427 0.155128 18 N s 419 -0.130997 18 N s 431 0.116877 18 N s 448 -0.114921 19 O s 454 -0.107089 19 O py 485 0.104866 20 O s Vector 21 Occ=2.000000D+00 E=-1.118101D+00 MO Center= 2.7D+00, 1.1D+00, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 481 0.432789 20 O s 485 0.283089 20 O s 452 -0.264970 19 O s 456 -0.201245 19 O s 425 -0.148981 18 N py 477 -0.144380 20 O s 374 0.113644 15 C s 421 -0.103100 18 N py 476 -0.093328 20 O s 448 0.090797 19 O s Vector 22 Occ=2.000000D+00 E=-1.105446D+00 MO Center= 7.8D-01, -1.9D+00, 1.5D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.364041 3 O s 6 0.353819 1 O s 68 -0.247779 3 O s 10 0.241952 1 O s 37 0.161919 2 N py 60 0.123634 3 O s 2 -0.120263 1 O s 33 0.114984 2 N py 36 -0.102904 2 N px 38 0.086656 2 N pz Vector 23 Occ=2.000000D+00 E=-1.100195D+00 MO Center= -3.1D+00, 1.2D+00, -4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.361543 9 O s 248 -0.357660 10 O s 223 0.246240 9 O s 252 -0.241944 10 O s 193 0.187552 8 N pz 189 0.133057 8 N pz 215 -0.122757 9 O s 244 0.121317 10 O s 214 -0.079553 9 O s 243 0.078637 10 O s Vector 24 Occ=2.000000D+00 E=-9.374719D-01 MO Center= 3.3D-01, 2.0D-01, -3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.243896 12 C s 93 0.187867 4 C s 161 0.184966 7 C s 335 0.173734 13 C s 132 0.172120 6 C s 481 -0.148612 20 O s 277 0.146479 11 C s 423 0.106384 18 N s 485 -0.101147 20 O s 302 -0.091422 12 C s Vector 25 Occ=2.000000D+00 E=-8.909279D-01 MO Center= 5.5D-01, 4.3D-01, -2.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 -0.219128 18 N s 306 -0.214778 12 C s 132 0.205909 6 C s 93 0.163290 4 C s 481 0.159509 20 O s 161 0.154028 7 C s 452 0.152484 19 O s 456 0.135115 19 O s 427 -0.123661 18 N s 424 0.119049 18 N px Vector 26 Occ=2.000000D+00 E=-8.570752D-01 MO Center= -3.8D-01, -2.2D-01, -1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 -0.257510 7 C s 93 0.236467 4 C s 335 0.177443 13 C s 198 0.157868 8 N s 277 -0.130535 11 C s 374 0.119761 15 C s 191 -0.112551 8 N px 190 -0.107819 8 N s 382 0.104425 15 C s 248 0.098746 10 O s Vector 27 Occ=2.000000D+00 E=-8.120596D-01 MO Center= 9.7D-01, -1.9D-01, -3.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 0.267756 15 C s 423 -0.195969 18 N s 339 0.171816 13 C s 335 0.156898 13 C s 132 -0.154295 6 C s 452 0.142804 19 O s 510 -0.137987 21 C s 456 0.132220 19 O s 93 -0.110068 4 C s 483 -0.109227 20 O py Vector 28 Occ=2.000000D+00 E=-7.680086D-01 MO Center= -7.6D-01, -1.0D+00, 1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 510 0.293405 21 C s 43 0.180532 2 N s 132 0.169727 6 C s 35 -0.153825 2 N s 374 0.152627 15 C s 518 0.130325 21 C s 93 -0.129290 4 C s 140 -0.117112 6 C s 68 0.112101 3 O s 506 -0.107352 21 C s Vector 29 Occ=2.000000D+00 E=-7.478436D-01 MO Center= -7.7D-01, 7.9D-01, -3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.253502 11 C s 190 -0.227721 8 N s 194 -0.163465 8 N s 223 0.153287 9 O s 219 0.151506 9 O s 248 0.147301 10 O s 162 0.145895 7 C px 198 0.145476 8 N s 191 -0.131938 8 N px 252 0.127746 10 O s Vector 30 Occ=2.000000D+00 E=-7.174387D-01 MO Center= 1.2D+00, -2.9D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.255460 13 C s 431 0.199615 18 N s 35 -0.190229 2 N s 43 0.175601 2 N s 374 -0.164180 15 C s 424 0.147401 18 N px 483 0.134483 20 O py 64 0.127359 3 O s 10 0.124798 1 O s 39 -0.124885 2 N s Vector 31 Occ=2.000000D+00 E=-6.740934D-01 MO Center= -7.3D-01, -5.0D-01, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 510 0.261506 21 C s 132 -0.208792 6 C s 335 0.136605 13 C s 277 0.135284 11 C s 163 0.124952 7 C py 431 0.123828 18 N s 374 -0.109739 15 C s 424 0.104053 18 N px 506 -0.093798 21 C s 514 0.091198 21 C s Vector 32 Occ=2.000000D+00 E=-6.462438D-01 MO Center= -1.2D-01, -5.4D-01, 2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.218622 2 N s 93 -0.188152 4 C s 68 -0.180130 3 O s 10 -0.178002 1 O s 190 -0.176020 8 N s 6 -0.174618 1 O s 64 -0.157292 3 O s 252 0.144479 10 O s 248 0.138588 10 O s 39 0.136895 2 N s Vector 33 Occ=2.000000D+00 E=-6.263878D-01 MO Center= 9.1D-01, 3.7D-01, 3.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 456 0.186689 19 O s 452 0.185417 19 O s 423 -0.164809 18 N s 374 -0.160864 15 C s 10 -0.139451 1 O s 306 0.139937 12 C s 35 0.128712 2 N s 454 0.127165 19 O py 6 -0.122133 1 O s 277 -0.119469 11 C s Vector 34 Occ=2.000000D+00 E=-6.048542D-01 MO Center= -1.2D+00, 9.1D-01, -2.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.220329 8 N s 223 -0.194063 9 O s 518 -0.187161 21 C s 219 -0.183645 9 O s 252 -0.173326 10 O s 191 -0.171972 8 N px 248 -0.170172 10 O s 141 -0.163465 6 C px 190 0.159017 8 N s 170 0.145686 7 C px Vector 35 Occ=2.000000D+00 E=-5.974444D-01 MO Center= 1.1D+00, -3.3D-01, 3.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.191528 6 C s 142 -0.166290 6 C py 456 0.158112 19 O s 382 0.155686 15 C s 43 -0.152862 2 N s 315 -0.148063 12 C px 102 0.144841 4 C px 38 -0.137088 2 N pz 452 0.127921 19 O s 345 0.125756 13 C py Vector 36 Occ=2.000000D+00 E=-5.876839D-01 MO Center= 1.0D-01, 2.7D-01, -2.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 0.205727 15 C s 192 -0.157087 8 N py 433 -0.143134 18 N py 36 0.142236 2 N px 316 0.138456 12 C py 314 -0.129282 12 C s 456 -0.126510 19 O s 452 -0.120930 19 O s 481 0.115845 20 O s 425 0.111877 18 N py Vector 37 Occ=2.000000D+00 E=-5.794057D-01 MO Center= 8.7D-01, 3.6D-01, 4.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.210263 2 N s 426 0.206503 18 N pz 97 0.145315 4 C s 422 0.135717 18 N pz 455 0.136090 19 O pz 430 0.130951 18 N pz 38 0.129033 2 N pz 484 0.111714 20 O pz 459 0.098736 19 O pz 488 0.092523 20 O pz Vector 38 Occ=2.000000D+00 E=-5.710016D-01 MO Center= -2.8D-02, -9.9D-02, 3.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.159135 2 N py 192 0.159272 8 N py 382 0.154525 15 C s 314 -0.150751 12 C s 36 0.146598 2 N px 426 -0.144125 18 N pz 316 0.127135 12 C py 65 0.118936 3 O px 343 -0.110570 13 C s 7 0.107308 1 O px Vector 39 Occ=2.000000D+00 E=-5.639317D-01 MO Center= 8.6D-01, -1.4D+00, 1.3D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.263977 3 O s 10 -0.226893 1 O s 64 0.198181 3 O s 45 -0.185211 2 N py 66 -0.178912 3 O py 9 -0.173792 1 O pz 6 -0.167653 1 O s 36 -0.163235 2 N px 14 0.162329 1 O s 37 0.147347 2 N py Vector 40 Occ=2.000000D+00 E=-5.588930D-01 MO Center= -2.7D+00, 1.2D+00, -4.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.242720 8 N pz 252 0.237823 10 O s 223 -0.236585 9 O s 248 0.192844 10 O s 219 -0.188121 9 O s 220 0.182023 9 O px 189 0.159257 8 N pz 250 0.147655 10 O py 251 -0.140738 10 O pz 216 0.127116 9 O px Vector 41 Occ=2.000000D+00 E=-5.501715D-01 MO Center= 2.4D-01, 3.7D-01, -6.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 0.185430 15 C s 43 -0.145376 2 N s 192 0.139637 8 N py 456 -0.134632 19 O s 454 -0.132028 19 O py 344 -0.114822 13 C px 425 0.114819 18 N py 251 0.113540 10 O pz 38 -0.107502 2 N pz 252 -0.106514 10 O s Vector 42 Occ=2.000000D+00 E=-5.217499D-01 MO Center= -2.9D-02, -8.4D-03, -2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 -0.163682 12 C s 161 0.150630 7 C s 191 -0.112747 8 N px 134 0.110691 6 C py 337 -0.108936 13 C py 278 -0.101102 11 C px 162 0.093018 7 C px 94 0.092273 4 C px 132 -0.091976 6 C s 424 -0.087179 18 N px Vector 43 Occ=2.000000D+00 E=-5.097363D-01 MO Center= 4.1D-01, 3.9D-01, -4.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.136367 11 C px 483 0.131133 20 O py 339 -0.118558 13 C s 376 -0.116634 15 C py 487 0.111740 20 O py 163 -0.105648 7 C py 133 -0.098137 6 C px 192 0.096174 8 N py 274 0.096181 11 C px 170 -0.095189 7 C px Vector 44 Occ=2.000000D+00 E=-5.011418D-01 MO Center= 8.3D-01, -5.0D-01, -6.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 377 0.142481 15 C pz 134 0.114297 6 C py 338 0.110068 13 C pz 399 0.105082 16 H s 426 -0.105336 18 N pz 94 0.101843 4 C px 373 0.100478 15 C pz 455 -0.096320 19 O pz 511 -0.096487 21 C px 36 -0.090670 2 N px Vector 45 Occ=2.000000D+00 E=-4.772318D-01 MO Center= 8.5D-01, -6.4D-01, -3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.145023 6 C px 382 0.144273 15 C s 95 0.140107 4 C py 409 0.134693 17 H s 339 -0.129425 13 C s 518 -0.129361 21 C s 375 0.120469 15 C px 376 -0.111882 15 C py 408 0.106042 17 H s 99 0.100341 4 C py Vector 46 Occ=2.000000D+00 E=-4.579221D-01 MO Center= -3.4D-02, -6.2D-01, -2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 375 0.130538 15 C px 337 0.121129 13 C py 43 0.115719 2 N s 135 -0.111225 6 C pz 306 0.107348 12 C s 513 -0.105746 21 C pz 277 -0.099785 11 C s 335 -0.098991 13 C s 95 -0.096767 4 C py 518 -0.095830 21 C s Vector 47 Occ=2.000000D+00 E=-4.544948D-01 MO Center= 1.2D+00, -5.9D-02, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 377 -0.140697 15 C pz 482 -0.137891 20 O px 484 -0.137809 20 O pz 382 -0.136223 15 C s 314 0.133156 12 C s 338 0.127165 13 C pz 339 0.125862 13 C s 488 -0.122541 20 O pz 486 -0.120400 20 O px 360 -0.116883 14 H s Vector 48 Occ=2.000000D+00 E=-4.389867D-01 MO Center= 1.2D-01, -5.4D-01, -1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 513 -0.177916 21 C pz 382 0.175869 15 C s 482 0.164637 20 O px 535 -0.154541 22 H s 486 0.139006 20 O px 485 0.129968 20 O s 518 -0.128104 21 C s 509 -0.126972 21 C pz 338 0.115979 13 C pz 483 0.115176 20 O py Vector 49 Occ=2.000000D+00 E=-4.304122D-01 MO Center= 1.4D-01, -6.3D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.149260 4 C py 308 0.135790 12 C py 118 -0.129295 5 H s 382 -0.124449 15 C s 337 -0.123567 13 C py 482 -0.116827 20 O px 99 0.112285 4 C py 513 -0.109534 21 C pz 306 -0.108868 12 C s 91 0.104137 4 C py Vector 50 Occ=2.000000D+00 E=-4.230217D-01 MO Center= -1.7D+00, -1.4D+00, 1.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 512 0.215056 21 C py 555 -0.170892 24 H s 508 0.152963 21 C py 545 0.148805 23 H s 516 0.137075 21 C py 554 -0.127475 24 H s 134 -0.115209 6 C py 163 0.108299 7 C py 513 -0.107116 21 C pz 544 0.100983 23 H s Vector 51 Occ=2.000000D+00 E=-3.976130D-01 MO Center= -2.9D-01, -8.8D-01, -2.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 511 0.180187 21 C px 94 0.170442 4 C px 336 -0.161164 13 C px 133 -0.152159 6 C px 43 0.145129 2 N s 375 0.136929 15 C px 507 0.128606 21 C px 545 -0.121544 23 H s 90 0.113793 4 C px 515 0.111491 21 C px Vector 52 Occ=2.000000D+00 E=-3.755614D-01 MO Center= 1.1D-01, 6.2D-01, -1.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 0.150481 7 C pz 314 0.150280 12 C s 455 -0.147199 19 O pz 453 0.138892 19 O px 484 0.132227 20 O pz 459 -0.130836 19 O pz 457 0.126149 19 O px 102 -0.125395 4 C px 488 0.122388 20 O pz 280 0.107977 11 C pz Vector 53 Occ=2.000000D+00 E=-3.642067D-01 MO Center= -4.1D-02, 1.7D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 -0.201311 15 C s 314 0.183491 12 C s 453 0.152914 19 O px 457 0.139641 19 O px 7 0.130258 1 O px 222 -0.129616 9 O pz 345 -0.123948 13 C py 484 0.122551 20 O pz 11 0.120613 1 O px 488 0.116627 20 O pz Vector 54 Occ=2.000000D+00 E=-3.622798D-01 MO Center= 1.3D+00, -1.5D-01, 8.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 453 0.249215 19 O px 457 0.229406 19 O px 65 0.190399 3 O px 7 -0.177932 1 O px 69 0.172421 3 O px 449 0.172919 19 O px 11 -0.161602 1 O px 140 0.143316 6 C s 102 0.139899 4 C px 66 0.134424 3 O py Vector 55 Occ=2.000000D+00 E=-3.561772D-01 MO Center= -3.2D+00, 1.1D+00, -4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.277511 9 O py 250 -0.263281 10 O py 225 0.253283 9 O py 170 -0.252005 7 C px 254 -0.241102 10 O py 217 0.191148 9 O py 246 -0.181107 10 O py 251 -0.149104 10 O pz 141 0.144037 6 C px 255 -0.135860 10 O pz Vector 56 Occ=2.000000D+00 E=-3.531531D-01 MO Center= 2.5D-01, -7.9D-01, 6.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.239228 3 O pz 71 0.226706 3 O pz 9 0.176983 1 O pz 63 0.168026 3 O pz 249 -0.155128 10 O px 13 0.152930 1 O pz 253 -0.145492 10 O px 5 0.126284 1 O pz 96 0.119150 4 C pz 453 -0.119714 19 O px Vector 57 Occ=2.000000D+00 E=-3.517921D-01 MO Center= 1.8D+00, 3.8D-01, -6.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.251834 20 O pz 488 0.236316 20 O pz 43 -0.178207 2 N s 480 0.173390 20 O pz 455 -0.156061 19 O pz 459 -0.141505 19 O pz 382 0.137015 15 C s 453 -0.132247 19 O px 377 -0.127383 15 C pz 399 -0.124574 16 H s Vector 58 Occ=2.000000D+00 E=-3.457822D-01 MO Center= -8.5D-01, -9.7D-02, 6.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.174949 1 O pz 9 0.172828 1 O pz 7 0.168889 1 O px 220 0.163617 9 O px 11 0.157881 1 O px 249 0.151823 10 O px 224 0.147174 9 O px 8 -0.139774 1 O py 253 0.140026 10 O px 12 -0.128873 1 O py Vector 59 Occ=2.000000D+00 E=-3.407182D-01 MO Center= -3.5D-01, -9.3D-01, 4.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.288811 3 O pz 71 0.275250 3 O pz 382 -0.247041 15 C s 249 0.221806 10 O px 253 0.208694 10 O px 63 0.200105 3 O pz 245 0.154801 10 O px 8 0.138039 1 O py 14 0.129185 1 O s 45 -0.122796 2 N py Vector 60 Occ=2.000000D+00 E=-3.265642D-01 MO Center= -1.5D+00, 6.4D-01, -1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 0.186187 9 O px 220 0.176031 9 O px 249 -0.159710 10 O px 253 -0.159781 10 O px 222 0.152007 9 O pz 280 -0.131744 11 C pz 226 0.129816 9 O pz 164 -0.127504 7 C pz 221 -0.122694 9 O py 216 0.121211 9 O px Vector 61 Occ=2.000000D+00 E=-2.829877D-01 MO Center= 3.3D-01, 7.6D-01, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.214961 12 C pz 313 0.182895 12 C pz 455 -0.162401 19 O pz 459 -0.159215 19 O pz 164 -0.156011 7 C pz 281 -0.143080 11 C s 305 0.140569 12 C pz 168 -0.127912 7 C pz 135 -0.125126 6 C pz 279 -0.124921 11 C py Vector 62 Occ=2.000000D+00 E=-2.551298D-01 MO Center= -4.4D-01, 1.3D+00, -1.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 283 0.324842 11 C py 279 0.267366 11 C py 277 0.228253 11 C s 275 0.189401 11 C py 281 0.132895 11 C s 135 -0.130032 6 C pz 43 0.128369 2 N s 139 -0.104944 6 C pz 141 -0.101515 6 C px 198 0.098253 8 N s Vector 63 Occ=0.000000D+00 E=-1.520216D-01 MO Center= 6.7D-01, 1.1D+00, -2.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.283533 18 N pz 426 0.259824 18 N pz 459 -0.222950 19 O pz 284 -0.212764 11 C pz 280 -0.203462 11 C pz 455 -0.201358 19 O pz 139 0.187714 6 C pz 135 0.185825 6 C pz 422 0.172637 18 N pz 451 -0.139170 19 O pz Vector 64 Occ=0.000000D+00 E=-1.159479D-01 MO Center= -7.0D-01, -5.6D-01, 5.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 -0.271354 15 C s 40 0.255505 2 N px 196 0.217158 8 N py 36 0.204582 2 N px 344 0.192875 13 C px 339 -0.188517 13 C s 192 0.183428 8 N py 11 -0.177860 1 O px 41 0.177368 2 N py 37 0.162370 2 N py Vector 65 Occ=0.000000D+00 E=-1.098734D-01 MO Center= -1.3D+00, -2.2D-01, 3.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.309365 2 N s 196 0.268157 8 N py 40 -0.248706 2 N px 314 -0.242424 12 C s 192 0.231414 8 N py 316 0.211844 12 C py 343 -0.212370 13 C s 382 0.212047 15 C s 36 -0.205722 2 N px 339 0.198312 13 C s Vector 66 Occ=0.000000D+00 E=-5.816056D-02 MO Center= -2.8D-01, 3.9D-01, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 0.370525 15 C s 168 0.282414 7 C pz 313 -0.273109 12 C pz 344 -0.265671 13 C px 172 0.245952 7 C pz 430 0.241041 18 N pz 139 -0.235283 6 C pz 43 0.232622 2 N s 164 0.227747 7 C pz 426 0.197500 18 N pz Vector 67 Occ=0.000000D+00 E=-7.062846D-03 MO Center= -2.8D-01, -1.6D+00, -7.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.771762 15 C s 518 3.304441 21 C s 103 -2.733957 4 C py 140 -2.584312 6 C s 170 2.404468 7 C px 120 -1.954698 5 H s 142 1.841924 6 C py 141 -1.796459 6 C px 102 -1.538520 4 C px 43 1.469559 2 N s Vector 68 Occ=0.000000D+00 E= 3.174417D-03 MO Center= 1.5D+00, -3.3D-01, -5.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 7.017545 21 C s 382 -5.403396 15 C s 140 -2.644464 6 C s 315 2.289482 12 C px 142 2.173485 6 C py 169 2.076287 7 C s 346 1.631842 13 C pz 343 1.547024 13 C s 170 1.470543 7 C px 120 -1.435293 5 H s Vector 69 Occ=0.000000D+00 E= 1.082172D-02 MO Center= 2.4D-01, -6.0D-01, -4.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 3.316097 21 C s 314 -2.408767 12 C s 170 1.957336 7 C px 537 -1.652004 22 H s 120 1.574220 5 H s 382 -1.574580 15 C s 344 1.552553 13 C px 411 1.532689 17 H s 362 1.325559 14 H s 103 1.269544 4 C py Vector 70 Occ=0.000000D+00 E= 1.546738D-02 MO Center= 1.0D+00, -1.0D+00, -4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 4.510563 21 C s 362 3.887810 14 H s 346 3.433502 13 C pz 314 -2.531049 12 C s 401 -2.474530 16 H s 104 -2.338026 4 C pz 169 2.104362 7 C s 142 2.077348 6 C py 141 1.820442 6 C px 382 1.806899 15 C s Vector 71 Occ=0.000000D+00 E= 2.117128D-02 MO Center= -1.3D-01, 1.7D-01, 3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 5.369969 21 C s 43 -3.185626 2 N s 170 -2.915528 7 C px 141 2.646211 6 C px 171 2.163179 7 C py 198 -1.932020 8 N s 169 1.842162 7 C s 285 -1.632019 11 C s 286 1.589893 11 C px 120 1.577048 5 H s Vector 72 Occ=0.000000D+00 E= 2.945003D-02 MO Center= 3.1D-01, -7.6D-01, -4.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 8.520696 15 C s 344 -5.877839 13 C px 140 -4.113886 6 C s 104 3.244049 4 C pz 102 -3.205540 4 C px 411 -3.107466 17 H s 547 -3.047082 23 H s 518 2.973640 21 C s 315 2.860639 12 C px 431 -2.544589 18 N s Vector 73 Occ=0.000000D+00 E= 3.254931D-02 MO Center= -9.6D-01, -1.5D+00, 7.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 3.225027 7 C px 557 3.137968 24 H s 537 -2.907464 22 H s 103 2.611875 4 C py 120 2.577938 5 H s 102 2.256828 4 C px 316 2.241242 12 C py 382 2.208053 15 C s 343 -1.955077 13 C s 314 -1.843360 12 C s Vector 74 Occ=0.000000D+00 E= 3.613138D-02 MO Center= 2.8D-01, 2.1D-01, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 7.369165 21 C s 120 4.383873 5 H s 103 3.997198 4 C py 170 -3.753687 7 C px 141 3.644974 6 C px 171 3.016708 7 C py 314 -2.949792 12 C s 43 -2.768967 2 N s 286 2.618056 11 C px 431 2.313914 18 N s Vector 75 Occ=0.000000D+00 E= 3.897213D-02 MO Center= -9.8D-02, -8.5D-01, 2.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 3.808131 16 H s 547 3.044754 23 H s 382 -2.575571 15 C s 411 -2.470275 17 H s 537 -2.476224 22 H s 385 -2.107140 15 C pz 43 1.992174 2 N s 104 -1.992864 4 C pz 141 -1.801221 6 C px 519 1.502800 21 C px Vector 76 Occ=0.000000D+00 E= 4.956386D-02 MO Center= 8.1D-01, 8.1D-01, -5.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 4.276881 21 C s 141 4.192505 6 C px 382 -3.481426 15 C s 362 -3.263082 14 H s 411 3.074253 17 H s 401 -2.439445 16 H s 346 -2.280948 13 C pz 385 2.125761 15 C pz 315 2.026665 12 C px 43 -1.969114 2 N s Vector 77 Occ=0.000000D+00 E= 5.541752D-02 MO Center= 1.7D-01, -2.9D-01, -4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 10.279401 15 C s 344 -3.833322 13 C px 362 -3.672122 14 H s 101 -3.235718 4 C s 314 -3.193363 12 C s 120 3.142615 5 H s 140 -3.054148 6 C s 198 -3.012537 8 N s 411 2.829392 17 H s 170 -2.756070 7 C px Vector 78 Occ=0.000000D+00 E= 6.184726D-02 MO Center= -4.6D-01, 2.4D-02, -3.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.674180 15 C s 170 5.356260 7 C px 141 -4.152718 6 C px 43 3.315686 2 N s 315 3.002760 12 C px 344 -2.948817 13 C px 101 -2.877796 4 C s 557 -2.646210 24 H s 102 -2.524512 4 C px 198 2.517552 8 N s Vector 79 Occ=0.000000D+00 E= 7.031256D-02 MO Center= 1.2D-01, -1.6D+00, 6.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 7.178450 15 C s 518 4.989624 21 C s 314 -4.714777 12 C s 344 -3.339274 13 C px 198 3.289903 8 N s 547 3.059974 23 H s 316 3.009479 12 C py 401 -2.702222 16 H s 104 2.517445 4 C pz 170 2.337537 7 C px Vector 80 Occ=0.000000D+00 E= 7.140387D-02 MO Center= -7.2D-01, -9.0D-01, 1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 5.338587 8 N s 518 5.345227 21 C s 120 4.779548 5 H s 140 -4.017695 6 C s 557 -3.551292 24 H s 344 3.013802 13 C px 170 2.736027 7 C px 142 2.520481 6 C py 143 -2.389055 6 C pz 227 -2.379522 9 O s Vector 81 Occ=0.000000D+00 E= 7.627936D-02 MO Center= 1.6D-01, -1.5D-02, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 -12.644451 21 C s 382 12.554991 15 C s 140 5.669830 6 C s 142 -5.512254 6 C py 169 -4.711570 7 C s 383 -4.160500 15 C px 315 -4.065937 12 C px 286 -3.636984 11 C px 344 -3.579821 13 C px 171 -3.294637 7 C py Vector 82 Occ=0.000000D+00 E= 8.339040D-02 MO Center= -1.9D-01, -7.1D-01, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 12.398998 21 C s 382 7.997311 15 C s 346 -5.892707 13 C pz 362 -5.295853 14 H s 314 -5.168938 12 C s 316 5.145757 12 C py 344 -4.321895 13 C px 169 3.867056 7 C s 431 -3.841230 18 N s 143 -3.518870 6 C pz Vector 83 Occ=0.000000D+00 E= 8.934940D-02 MO Center= 4.9D-01, -1.3D+00, -2.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 9.073895 6 C px 314 -8.849699 12 C s 103 8.437440 4 C py 140 8.357071 6 C s 316 8.130864 12 C py 170 -8.072878 7 C px 142 -6.893211 6 C py 102 6.819975 4 C px 120 6.745696 5 H s 345 6.663280 13 C py Vector 84 Occ=0.000000D+00 E= 9.098928D-02 MO Center= -7.7D-01, 5.1D-02, -4.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 13.831029 6 C s 518 -13.877826 21 C s 142 -9.057350 6 C py 316 8.327864 12 C py 102 6.881540 4 C px 103 6.713904 4 C py 346 -6.006850 13 C pz 170 -5.732510 7 C px 343 -5.621949 13 C s 345 5.495619 13 C py Vector 85 Occ=0.000000D+00 E= 9.585605D-02 MO Center= 2.8D-01, 3.2D-01, -7.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 12.792041 21 C s 140 -8.777222 6 C s 142 8.025150 6 C py 170 6.852270 7 C px 315 6.346606 12 C px 314 -5.713885 12 C s 43 5.074222 2 N s 431 -4.950358 18 N s 103 -4.160573 4 C py 460 3.770646 19 O s Vector 86 Occ=0.000000D+00 E= 9.869392D-02 MO Center= 6.7D-01, 2.8D-01, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 6.629970 12 C py 102 6.449391 4 C px 140 4.812188 6 C s 142 -4.393369 6 C py 286 -4.258799 11 C px 557 4.017466 24 H s 343 -3.731767 13 C s 314 -3.535753 12 C s 287 -3.382592 11 C py 431 -2.910139 18 N s Vector 87 Occ=0.000000D+00 E= 1.028721D-01 MO Center= -3.5D-01, -1.2D+00, -8.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 8.804701 4 C py 120 7.758834 5 H s 43 -5.935313 2 N s 518 4.291661 21 C s 314 -3.732960 12 C s 285 -3.455031 11 C s 346 3.297322 13 C pz 227 2.956394 9 O s 45 -2.830713 2 N py 104 2.771663 4 C pz Vector 88 Occ=0.000000D+00 E= 1.073232D-01 MO Center= 7.5D-01, -7.5D-01, -1.0D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 24.608628 21 C s 382 -14.991984 15 C s 314 -12.238993 12 C s 140 -11.375543 6 C s 142 9.792846 6 C py 141 9.346687 6 C px 169 9.212107 7 C s 286 8.463030 11 C px 344 8.491621 13 C px 104 -7.458886 4 C pz Vector 89 Occ=0.000000D+00 E= 1.136489D-01 MO Center= 1.8D-01, -6.8D-01, -5.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 9.126057 15 C s 431 8.700032 18 N s 43 7.667039 2 N s 314 -6.136191 12 C s 518 -6.083200 21 C s 345 5.995132 13 C py 102 5.720843 4 C px 315 -5.157091 12 C px 343 -4.850976 13 C s 170 -4.446458 7 C px Vector 90 Occ=0.000000D+00 E= 1.173858D-01 MO Center= -4.5D-01, -1.2D+00, -1.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 -6.231248 15 C s 103 5.933041 4 C py 344 5.381564 13 C px 401 -5.165496 16 H s 102 4.806448 4 C px 557 4.319619 24 H s 385 4.189123 15 C pz 431 -3.841856 18 N s 383 3.554671 15 C px 256 3.480000 10 O s Vector 91 Occ=0.000000D+00 E= 1.205458D-01 MO Center= -1.9D-01, -1.0D+00, 6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 14.517179 15 C s 314 -9.132293 12 C s 518 7.088556 21 C s 14 5.516373 1 O s 383 -5.282303 15 C px 343 -4.700710 13 C s 345 4.580430 13 C py 101 -4.312763 4 C s 344 -3.808518 13 C px 316 3.345768 12 C py Vector 92 Occ=0.000000D+00 E= 1.238104D-01 MO Center= 1.0D+00, -1.1D+00, -3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 5.920936 6 C py 104 -4.919500 4 C pz 518 4.917884 21 C s 43 4.720469 2 N s 346 4.420141 13 C pz 362 4.425874 14 H s 140 -4.374593 6 C s 102 -3.654836 4 C px 411 -3.620498 17 H s 344 3.599527 13 C px Vector 93 Occ=0.000000D+00 E= 1.260688D-01 MO Center= -9.4D-01, -1.8D-01, -3.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 15.399488 21 C s 140 -9.496927 6 C s 142 7.056585 6 C py 43 5.458941 2 N s 198 5.473695 8 N s 120 5.230213 5 H s 170 5.139931 7 C px 345 -5.068060 13 C py 315 4.939407 12 C px 227 -4.572384 9 O s Vector 94 Occ=0.000000D+00 E= 1.296749D-01 MO Center= -4.4D-01, -5.8D-01, -3.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 21.878307 21 C s 314 -11.951273 12 C s 382 11.722546 15 C s 140 -8.783278 6 C s 141 8.033021 6 C px 171 7.915775 7 C py 286 7.420599 11 C px 285 -6.374921 11 C s 169 5.788851 7 C s 520 5.750791 21 C py Vector 95 Occ=0.000000D+00 E= 1.356422D-01 MO Center= 3.6D-02, -4.3D-01, 1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 13.434361 15 C s 431 6.759069 18 N s 518 -6.130506 21 C s 315 -5.091175 12 C px 314 -4.989522 12 C s 537 3.442629 22 H s 141 3.082682 6 C px 198 -2.947489 8 N s 43 2.907716 2 N s 383 -2.876475 15 C px Vector 96 Occ=0.000000D+00 E= 1.393520D-01 MO Center= 2.6D-01, -1.1D+00, 2.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 12.679501 21 C s 140 -10.702393 6 C s 401 5.866868 16 H s 142 5.371880 6 C py 170 5.104885 7 C px 101 -4.978148 4 C s 519 4.704249 21 C px 256 -4.592901 10 O s 201 -4.443315 8 N pz 143 -4.400377 6 C pz Vector 97 Occ=0.000000D+00 E= 1.418154D-01 MO Center= 3.4D-01, -3.4D-01, -3.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 15.992329 15 C s 344 -11.455056 13 C px 431 -10.681836 18 N s 314 8.996867 12 C s 102 -8.855677 4 C px 141 -7.814971 6 C px 518 -7.472259 21 C s 385 -6.204889 15 C pz 315 5.925195 12 C px 345 -5.840750 13 C py Vector 98 Occ=0.000000D+00 E= 1.440832D-01 MO Center= -3.5D-01, -1.3D-01, 1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 16.737471 15 C s 518 -10.284650 21 C s 344 -7.868231 13 C px 431 7.330918 18 N s 72 6.873029 3 O s 104 6.766819 4 C pz 45 6.506916 2 N py 14 -5.586498 1 O s 169 -4.534144 7 C s 286 -4.467540 11 C px Vector 99 Occ=0.000000D+00 E= 1.497203D-01 MO Center= -3.6D-01, 8.2D-02, -4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 9.197044 8 N s 170 8.868877 7 C px 286 -6.731850 11 C px 315 5.845088 12 C px 345 5.501661 13 C py 43 5.119142 2 N s 143 3.729697 6 C pz 537 3.481412 22 H s 433 3.382993 18 N py 169 -3.001662 7 C s Vector 100 Occ=0.000000D+00 E= 1.539112D-01 MO Center= -9.0D-02, -5.5D-01, -5.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 20.698589 21 C s 314 -15.820874 12 C s 141 15.723736 6 C px 102 11.732951 4 C px 346 -9.522871 13 C pz 169 8.599723 7 C s 43 -8.272871 2 N s 345 6.126595 13 C py 285 -5.121677 11 C s 547 -4.847857 23 H s Vector 101 Occ=0.000000D+00 E= 1.589121D-01 MO Center= -1.1D+00, -8.3D-01, 2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 9.901300 4 C px 198 9.853752 8 N s 343 -9.779726 13 C s 170 9.155920 7 C px 171 -9.195582 7 C py 345 9.099636 13 C py 140 8.542798 6 C s 382 7.861079 15 C s 286 -7.625961 11 C px 142 -6.889117 6 C py Vector 102 Occ=0.000000D+00 E= 1.601181D-01 MO Center= 6.5D-01, 2.3D-01, -5.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 13.499024 6 C px 170 -11.405579 7 C px 344 9.854056 13 C px 315 -9.164457 12 C px 314 -8.762738 12 C s 103 8.399399 4 C py 431 8.266636 18 N s 382 -7.417496 15 C s 142 -6.614054 6 C py 120 6.441817 5 H s Vector 103 Occ=0.000000D+00 E= 1.629499D-01 MO Center= -6.3D-01, -1.2D+00, -3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 16.863119 21 C s 382 -12.055726 15 C s 171 10.392124 7 C py 140 -9.993628 6 C s 103 8.869531 4 C py 120 8.380133 5 H s 343 8.228137 13 C s 286 6.726757 11 C px 316 -6.421152 12 C py 102 -5.195534 4 C px Vector 104 Occ=0.000000D+00 E= 1.663729D-01 MO Center= -1.2D+00, -9.4D-01, 7.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 -17.353612 15 C s 314 16.510924 12 C s 315 11.358100 12 C px 170 10.798771 7 C px 102 -9.927692 4 C px 345 -9.413594 13 C py 518 -8.651826 21 C s 431 -8.384130 18 N s 198 8.038946 8 N s 343 8.031286 13 C s Vector 105 Occ=0.000000D+00 E= 1.727250D-01 MO Center= -4.3D-01, -6.1D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 18.024782 15 C s 518 -10.742128 21 C s 141 -7.536572 6 C px 120 7.411578 5 H s 344 -7.305845 13 C px 557 -6.400660 24 H s 172 6.332378 7 C pz 43 6.225877 2 N s 520 -6.217322 21 C py 101 -5.646041 4 C s Vector 106 Occ=0.000000D+00 E= 1.794706D-01 MO Center= -2.2D-01, -7.1D-02, -4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 16.250159 21 C s 344 -13.609927 13 C px 431 -12.996752 18 N s 315 11.209401 12 C px 382 10.757617 15 C s 140 -10.377317 6 C s 143 -8.719057 6 C pz 198 -7.804527 8 N s 104 6.839328 4 C pz 142 6.529137 6 C py Vector 107 Occ=0.000000D+00 E= 1.844220D-01 MO Center= 6.7D-01, 5.5D-01, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 15.417672 15 C s 518 12.913537 21 C s 140 -10.448564 6 C s 344 -8.177710 13 C px 142 7.528666 6 C py 104 6.624424 4 C pz 43 -5.719029 2 N s 314 -5.581367 12 C s 102 -5.176099 4 C px 101 -5.107417 4 C s Vector 108 Occ=0.000000D+00 E= 1.912614D-01 MO Center= 1.1D+00, -3.4D-01, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 22.576153 15 C s 343 -9.187602 13 C s 383 -8.491175 15 C px 314 -8.431270 12 C s 344 -8.382807 13 C px 43 8.249934 2 N s 518 -7.799611 21 C s 104 -7.071238 4 C pz 143 5.882531 6 C pz 101 -5.852943 4 C s Vector 109 Occ=0.000000D+00 E= 1.926603D-01 MO Center= 4.0D-01, 4.3D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 29.688187 15 C s 431 -16.046700 18 N s 316 15.359442 12 C py 344 -14.540569 13 C px 170 12.222976 7 C px 286 -9.547758 11 C px 315 9.513455 12 C px 383 -7.299935 15 C px 198 6.799376 8 N s 101 -6.475034 4 C s Vector 110 Occ=0.000000D+00 E= 1.948013D-01 MO Center= 1.8D-01, 4.2D-02, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 16.900566 15 C s 316 16.697923 12 C py 314 -13.166867 12 C s 431 -12.820771 18 N s 518 11.924410 21 C s 102 11.564781 4 C px 344 -10.156106 13 C px 141 10.066037 6 C px 346 -9.386410 13 C pz 460 8.445350 19 O s Vector 111 Occ=0.000000D+00 E= 2.007040D-01 MO Center= -2.0D-02, -2.5D-01, -4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 53.088440 21 C s 314 -26.493446 12 C s 140 -22.626438 6 C s 142 16.654672 6 C py 141 16.559195 6 C px 170 15.930691 7 C px 315 14.133350 12 C px 169 12.808411 7 C s 285 -12.675543 11 C s 171 11.177893 7 C py Vector 112 Occ=0.000000D+00 E= 2.045142D-01 MO Center= -1.4D-01, -3.8D-01, 8.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 25.022145 15 C s 314 -13.094536 12 C s 345 11.606229 13 C py 344 -11.370027 13 C px 172 10.573930 7 C pz 315 -10.168056 12 C px 170 -9.778580 7 C px 431 9.469610 18 N s 518 7.545683 21 C s 198 -6.822328 8 N s Vector 113 Occ=0.000000D+00 E= 2.112696D-01 MO Center= -5.7D-01, -7.8D-01, -7.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 32.448941 21 C s 140 -24.469666 6 C s 142 13.897913 6 C py 171 13.352865 7 C py 143 -12.939368 6 C pz 102 -12.095623 4 C px 345 -12.142146 13 C py 104 11.473228 4 C pz 343 10.701666 13 C s 286 10.309172 11 C px Vector 114 Occ=0.000000D+00 E= 2.139175D-01 MO Center= -4.0D-01, 2.2D-03, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 24.947212 21 C s 314 -20.070757 12 C s 170 16.076903 7 C px 198 14.640266 8 N s 142 12.700154 6 C py 43 10.636165 2 N s 140 -10.078080 6 C s 103 -8.782812 4 C py 104 -8.452871 4 C pz 344 8.205181 13 C px Vector 115 Occ=0.000000D+00 E= 2.156287D-01 MO Center= -4.1D-01, -3.7D-01, -4.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 27.607118 12 C s 102 -20.473162 4 C px 141 -17.397099 6 C px 518 -17.130535 21 C s 345 -15.982009 13 C py 315 15.292321 12 C px 431 -12.699917 18 N s 142 12.198217 6 C py 170 10.733879 7 C px 343 10.275103 13 C s Vector 116 Occ=0.000000D+00 E= 2.254846D-01 MO Center= 3.8D-02, -1.7D-01, -4.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 14.288842 13 C px 141 11.583411 6 C px 382 -11.234786 15 C s 43 -9.414594 2 N s 140 8.716090 6 C s 198 7.202689 8 N s 171 -5.677965 7 C py 315 -4.817338 12 C px 314 -4.648488 12 C s 101 4.514057 4 C s Vector 117 Occ=0.000000D+00 E= 2.281859D-01 MO Center= -3.9D-01, 6.2D-01, -1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 28.051885 15 C s 314 -18.703947 12 C s 102 16.278611 4 C px 343 -14.497586 13 C s 315 -14.309320 12 C px 316 12.556786 12 C py 142 -11.921091 6 C py 431 11.617936 18 N s 198 9.589337 8 N s 344 -8.804307 13 C px Vector 118 Occ=0.000000D+00 E= 2.396171D-01 MO Center= 2.6D-03, -1.7D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 22.291859 15 C s 140 -19.909167 6 C s 518 17.517159 21 C s 314 -12.660175 12 C s 286 10.501187 11 C px 346 10.472796 13 C pz 101 -10.400887 4 C s 142 9.752329 6 C py 102 -9.584194 4 C px 344 -9.325456 13 C px Vector 119 Occ=0.000000D+00 E= 2.418326D-01 MO Center= 6.1D-01, 8.8D-02, -2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 29.340782 15 C s 43 -17.472197 2 N s 314 -11.779788 12 C s 344 -11.563036 13 C px 141 9.583556 6 C px 431 8.302568 18 N s 343 -7.658104 13 C s 383 -7.159862 15 C px 285 -7.044335 11 C s 142 -5.915185 6 C py Vector 120 Occ=0.000000D+00 E= 2.452802D-01 MO Center= -4.3D-02, -2.9D-01, -7.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 22.926925 15 C s 170 -15.260102 7 C px 344 -13.151220 13 C px 518 -11.668918 21 C s 315 -11.329388 12 C px 431 10.220001 18 N s 140 6.484222 6 C s 343 -6.307886 13 C s 346 -5.969316 13 C pz 433 -5.788225 18 N py Vector 121 Occ=0.000000D+00 E= 2.500411D-01 MO Center= -5.3D-01, 3.5D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 28.055783 6 C px 382 -25.042695 15 C s 518 20.976163 21 C s 344 18.139871 13 C px 314 -17.681172 12 C s 169 15.672858 7 C s 170 -13.603310 7 C px 101 10.575217 4 C s 102 10.445731 4 C px 198 -10.380545 8 N s Vector 122 Occ=0.000000D+00 E= 2.573069D-01 MO Center= -8.6D-01, 2.1D-02, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 35.767963 21 C s 140 -29.368446 6 C s 142 22.835206 6 C py 102 -16.500541 4 C px 170 13.201908 7 C px 315 12.309319 12 C px 286 11.530529 11 C px 316 -11.326611 12 C py 171 10.965328 7 C py 169 9.408261 7 C s Vector 123 Occ=0.000000D+00 E= 2.598263D-01 MO Center= -1.3D-01, -4.8D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 19.954038 12 C s 345 -16.171600 13 C py 382 -15.170167 15 C s 102 -15.047303 4 C px 518 -12.846448 21 C s 104 9.218767 4 C pz 343 8.788111 13 C s 316 -8.133951 12 C py 141 -7.657891 6 C px 198 7.237637 8 N s Vector 124 Occ=0.000000D+00 E= 2.633138D-01 MO Center= 4.1D-01, -7.8D-01, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.057148 2 N s 103 -12.029787 4 C py 104 -11.053188 4 C pz 120 -9.055521 5 H s 141 -8.199397 6 C px 14 -7.383067 1 O s 345 7.143768 13 C py 433 6.781981 18 N py 518 -6.117290 21 C s 45 5.898344 2 N py Vector 125 Occ=0.000000D+00 E= 2.656362D-01 MO Center= 1.1D+00, 9.5D-02, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.905626 2 N s 104 -10.352175 4 C pz 433 -7.331883 18 N py 489 -5.551326 20 O s 141 -5.428423 6 C px 345 5.256510 13 C py 314 -4.928045 12 C s 382 4.884422 15 C s 460 4.416017 19 O s 432 4.203766 18 N px Vector 126 Occ=0.000000D+00 E= 2.687786D-01 MO Center= -4.1D-01, -4.1D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 36.288692 15 C s 518 -35.425792 21 C s 344 -26.405389 13 C px 314 20.418031 12 C s 169 -17.598693 7 C s 141 -14.537473 6 C px 102 -13.888489 4 C px 345 -12.526177 13 C py 104 12.331100 4 C pz 142 -10.937363 6 C py Vector 127 Occ=0.000000D+00 E= 2.791927D-01 MO Center= 6.9D-01, -9.4D-02, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 25.003304 6 C s 142 -22.438053 6 C py 518 -21.172435 21 C s 345 19.463492 13 C py 170 -17.269841 7 C px 102 16.394492 4 C px 315 -16.102244 12 C px 382 14.137648 15 C s 343 -10.535316 13 C s 141 9.560736 6 C px Vector 128 Occ=0.000000D+00 E= 2.828690D-01 MO Center= -7.5D-01, -2.8D-01, -6.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 15.314367 6 C s 382 -12.508700 15 C s 344 11.100030 13 C px 102 10.754790 4 C px 198 -9.453680 8 N s 518 -9.159159 21 C s 315 -8.816707 12 C px 345 8.064794 13 C py 101 7.386462 4 C s 120 -6.665172 5 H s Vector 129 Occ=0.000000D+00 E= 2.852454D-01 MO Center= 9.1D-02, -3.6D-01, -7.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.964706 12 C s 102 16.789839 4 C px 343 -9.432237 13 C s 103 9.365662 4 C py 345 9.296424 13 C py 316 8.920858 12 C py 317 8.199461 12 C pz 346 -8.209143 13 C pz 140 7.997182 6 C s 518 7.622654 21 C s Vector 130 Occ=0.000000D+00 E= 2.910617D-01 MO Center= 1.2D+00, 4.1D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.781482 2 N s 141 -10.673207 6 C px 518 -10.281277 21 C s 431 9.255159 18 N s 171 -7.993355 7 C py 343 -7.014611 13 C s 433 -6.459587 18 N py 170 6.213188 7 C px 14 -6.123205 1 O s 316 6.022804 12 C py Vector 131 Occ=0.000000D+00 E= 2.929704D-01 MO Center= -7.2D-01, 1.6D-01, -3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 15.732618 6 C s 142 -11.475563 6 C py 102 11.285638 4 C px 198 -10.695139 8 N s 518 -9.353505 21 C s 103 8.614897 4 C py 345 8.597055 13 C py 170 -8.474810 7 C px 316 7.487790 12 C py 141 5.964328 6 C px Vector 132 Occ=0.000000D+00 E= 2.985873D-01 MO Center= -4.1D-01, -2.1D-01, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 47.952941 21 C s 140 -27.125712 6 C s 314 -22.747613 12 C s 142 21.985415 6 C py 141 19.504396 6 C px 169 16.806780 7 C s 171 14.951300 7 C py 285 -12.542283 11 C s 143 -11.046105 6 C pz 315 10.327201 12 C px Vector 133 Occ=0.000000D+00 E= 3.046255D-01 MO Center= 5.3D-01, -4.6D-01, 4.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 37.533692 15 C s 170 17.767303 7 C px 43 16.870678 2 N s 344 -13.040884 13 C px 101 -12.078634 4 C s 140 -11.053397 6 C s 141 -10.788370 6 C px 314 -10.722483 12 C s 286 -10.462922 11 C px 315 9.883720 12 C px Vector 134 Occ=0.000000D+00 E= 3.089941D-01 MO Center= 3.7D-01, -3.0D-01, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 5.914416 4 C py 120 5.836670 5 H s 198 5.457631 8 N s 317 -4.554013 12 C pz 316 -4.420853 12 C py 434 3.908450 18 N pz 433 3.871441 18 N py 45 -3.838594 2 N py 200 -3.749288 8 N py 518 3.057669 21 C s Vector 135 Occ=0.000000D+00 E= 3.114472D-01 MO Center= -7.2D-01, -1.1D+00, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 12.110095 4 C py 314 -11.859404 12 C s 170 11.797002 7 C px 382 -11.139081 15 C s 43 10.359819 2 N s 344 9.554897 13 C px 141 9.253380 6 C px 518 8.207587 21 C s 198 6.573895 8 N s 97 -6.157780 4 C s Vector 136 Occ=0.000000D+00 E= 3.158612D-01 MO Center= -8.1D-02, -4.5D-02, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 26.359467 4 C px 141 23.350962 6 C px 314 -20.391344 12 C s 142 -18.799494 6 C py 140 18.579981 6 C s 346 -16.026482 13 C pz 345 15.525021 13 C py 518 14.705757 21 C s 103 13.710286 4 C py 170 -13.332113 7 C px Vector 137 Occ=0.000000D+00 E= 3.188284D-01 MO Center= -1.6D-01, -1.5D-01, -4.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 13.967426 15 C s 198 -9.885739 8 N s 104 8.620164 4 C pz 102 -6.599773 4 C px 346 -6.047755 13 C pz 43 -5.910662 2 N s 314 5.898747 12 C s 518 -5.490316 21 C s 120 5.375655 5 H s 142 5.389715 6 C py Vector 138 Occ=0.000000D+00 E= 3.260352D-01 MO Center= 4.2D-01, -5.9D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 16.536590 6 C px 314 -15.744774 12 C s 518 10.567804 21 C s 102 9.458830 4 C px 431 8.651780 18 N s 43 -6.359659 2 N s 343 -6.085871 13 C s 285 -5.808611 11 C s 345 5.618314 13 C py 143 -5.544971 6 C pz Vector 139 Occ=0.000000D+00 E= 3.271869D-01 MO Center= 2.4D-02, -1.9D-01, -9.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.813019 12 C s 141 -12.781289 6 C px 382 -10.627326 15 C s 316 -9.756645 12 C py 170 9.183944 7 C px 143 -7.731920 6 C pz 343 7.770186 13 C s 103 -6.953675 4 C py 315 6.121618 12 C px 346 -6.037290 13 C pz Vector 140 Occ=0.000000D+00 E= 3.344143D-01 MO Center= 2.7D-01, -4.8D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 26.504468 21 C s 141 19.903792 6 C px 43 -16.360375 2 N s 382 -15.051977 15 C s 314 -13.078683 12 C s 104 12.289714 4 C pz 346 -11.729337 13 C pz 103 9.450106 4 C py 169 9.182060 7 C s 385 8.680969 15 C pz Vector 141 Occ=0.000000D+00 E= 3.360336D-01 MO Center= 5.9D-01, 6.8D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 -44.150115 21 C s 314 41.638950 12 C s 141 -34.989102 6 C px 102 -24.817321 4 C px 345 -20.988842 13 C py 169 -20.077359 7 C s 170 15.364345 7 C px 286 -14.914433 11 C px 285 13.321582 11 C s 315 9.759102 12 C px Vector 142 Occ=0.000000D+00 E= 3.413247D-01 MO Center= 5.4D-01, 2.1D-01, 9.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 24.569238 21 C s 140 -13.471653 6 C s 170 10.860883 7 C px 315 7.767296 12 C px 520 7.102612 21 C py 102 -6.598656 4 C px 432 -5.882293 18 N px 314 -5.591438 12 C s 489 5.482228 20 O s 142 5.413028 6 C py Vector 143 Occ=0.000000D+00 E= 3.424454D-01 MO Center= -7.2D-01, -3.8D-01, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 16.128758 21 C s 140 -14.322242 6 C s 102 -13.752723 4 C px 142 12.465632 6 C py 170 -11.801318 7 C px 343 11.338478 13 C s 286 9.994739 11 C px 171 9.802936 7 C py 316 -9.064458 12 C py 198 -8.586519 8 N s Vector 144 Occ=0.000000D+00 E= 3.454922D-01 MO Center= -2.4D-02, -6.9D-01, 3.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 18.028896 21 C s 103 -13.537498 4 C py 314 -13.182767 12 C s 142 12.267083 6 C py 170 12.314295 7 C px 382 -12.136884 15 C s 344 9.993586 13 C px 169 9.619040 7 C s 44 -9.065620 2 N px 120 -8.458578 5 H s Vector 145 Occ=0.000000D+00 E= 3.528737D-01 MO Center= 5.9D-02, 5.3D-01, -5.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 -22.934539 15 C s 344 22.746551 13 C px 141 20.373928 6 C px 518 17.855393 21 C s 169 15.043709 7 C s 314 -13.787040 12 C s 286 11.099184 11 C px 170 -10.885625 7 C px 431 10.767925 18 N s 172 -8.765823 7 C pz Vector 146 Occ=0.000000D+00 E= 3.549845D-01 MO Center= -4.7D-01, -4.2D-01, 6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.505314 1 O s 431 -7.252447 18 N s 256 -6.611372 10 O s 317 6.143034 12 C pz 44 6.066018 2 N px 198 5.897021 8 N s 46 -5.732051 2 N pz 382 -4.661436 15 C s 104 -4.160586 4 C pz 171 4.020919 7 C py Vector 147 Occ=0.000000D+00 E= 3.602167D-01 MO Center= 5.5D-01, 6.4D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 37.606523 15 C s 170 -18.330697 7 C px 314 -17.618134 12 C s 286 12.455640 11 C px 344 -11.069240 13 C px 315 -10.500429 12 C px 141 10.046126 6 C px 140 -9.949380 6 C s 285 -9.471000 11 C s 518 8.444457 21 C s Vector 148 Occ=0.000000D+00 E= 3.613397D-01 MO Center= -4.7D-01, 7.7D-03, -7.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -23.534141 12 C s 102 22.962287 4 C px 316 21.648717 12 C py 141 18.834895 6 C px 140 18.595533 6 C s 142 -17.778516 6 C py 343 -15.094191 13 C s 286 -11.848938 11 C px 345 10.771578 13 C py 518 10.802478 21 C s Vector 149 Occ=0.000000D+00 E= 3.707204D-01 MO Center= -2.0D-01, -3.0D-01, 5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 13.092344 18 N s 198 10.516677 8 N s 315 -10.202073 12 C px 256 -9.422768 10 O s 382 -9.063082 15 C s 72 8.438679 3 O s 102 8.275900 4 C px 518 7.549237 21 C s 432 7.035556 18 N px 45 6.109140 2 N py Vector 150 Occ=0.000000D+00 E= 3.720005D-01 MO Center= 4.0D-01, 1.3D-01, -3.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 20.985286 12 C s 142 -17.588316 6 C py 518 -17.664712 21 C s 43 -16.069009 2 N s 141 -14.296287 6 C px 315 -13.207131 12 C px 344 -12.645059 13 C px 382 12.653037 15 C s 169 -11.975683 7 C s 170 -11.612631 7 C px Vector 151 Occ=0.000000D+00 E= 3.858425D-01 MO Center= -7.8D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 22.837288 12 C s 198 -20.039789 8 N s 316 -17.470637 12 C py 141 -14.644891 6 C px 343 14.012756 13 C s 518 -13.996942 21 C s 227 11.288555 9 O s 382 -10.468796 15 C s 102 -9.805536 4 C px 170 -9.462223 7 C px Vector 152 Occ=0.000000D+00 E= 3.918883D-01 MO Center= -1.2D-01, -6.0D-02, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 21.482631 15 C s 431 17.776505 18 N s 315 -14.724322 12 C px 104 10.100380 4 C pz 143 -9.833832 6 C pz 172 7.896434 7 C pz 43 -7.563904 2 N s 460 -7.506970 19 O s 45 6.691442 2 N py 103 -6.394663 4 C py Vector 153 Occ=0.000000D+00 E= 3.969128D-01 MO Center= -6.3D-01, -2.3D-01, -1.1D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.363186 8 N s 43 17.244698 2 N s 141 -14.368359 6 C px 170 14.385212 7 C px 256 -10.206569 10 O s 171 -9.664410 7 C py 382 7.653817 15 C s 142 7.427552 6 C py 72 -7.142473 3 O s 227 -7.042578 9 O s Vector 154 Occ=0.000000D+00 E= 4.028609D-01 MO Center= -3.0D-01, -9.6D-01, 9.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 35.080339 2 N s 170 19.486501 7 C px 198 16.162369 8 N s 140 -15.080277 6 C s 142 14.811871 6 C py 102 -14.421656 4 C px 382 -13.628815 15 C s 344 12.248134 13 C px 315 10.366381 12 C px 14 -9.769200 1 O s Vector 155 Occ=0.000000D+00 E= 4.070126D-01 MO Center= -1.3D-01, 3.7D-01, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 27.991332 8 N s 382 23.960792 15 C s 170 16.678611 7 C px 344 -16.530956 13 C px 431 -16.176512 18 N s 43 -14.065711 2 N s 169 -12.488218 7 C s 72 10.794365 3 O s 316 10.635030 12 C py 171 -10.036472 7 C py Vector 156 Occ=0.000000D+00 E= 4.193072D-01 MO Center= 2.1D-01, -6.0D-01, 7.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.590788 2 N s 14 -16.274065 1 O s 198 12.736826 8 N s 72 -9.735791 3 O s 256 -8.905591 10 O s 518 -7.692753 21 C s 382 5.787343 15 C s 171 -4.996539 7 C py 401 -4.788079 16 H s 310 4.690464 12 C s Vector 157 Occ=0.000000D+00 E= 4.310362D-01 MO Center= 7.4D-01, 4.0D-01, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 40.833193 18 N s 315 -24.512215 12 C px 170 -22.034579 7 C px 140 21.797784 6 C s 142 -19.804204 6 C py 518 -19.902323 21 C s 460 -17.587595 19 O s 382 -14.855299 15 C s 344 12.803832 13 C px 141 12.566919 6 C px Vector 158 Occ=0.000000D+00 E= 4.316996D-01 MO Center= -4.8D-01, -2.2D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.101439 11 C s 141 -6.992685 6 C px 72 -5.971661 3 O s 198 5.920919 8 N s 256 -5.568166 10 O s 43 5.338029 2 N s 460 -5.007631 19 O s 311 4.951683 12 C px 433 4.870188 18 N py 314 4.671497 12 C s Vector 159 Occ=0.000000D+00 E= 4.362715D-01 MO Center= 9.5D-02, 2.2D-03, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 40.893293 12 C s 518 -30.955744 21 C s 431 -30.637370 18 N s 382 -20.342536 15 C s 343 18.022027 13 C s 141 -15.775410 6 C px 102 -14.689645 4 C px 198 -13.880024 8 N s 345 -12.394558 13 C py 227 11.502411 9 O s Vector 160 Occ=0.000000D+00 E= 4.531131D-01 MO Center= 2.8D-01, -1.0D-01, -2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 23.913955 18 N s 382 17.045413 15 C s 314 -13.675202 12 C s 72 12.513312 3 O s 227 11.580187 9 O s 256 -10.480380 10 O s 460 -10.083871 19 O s 201 -9.290328 8 N pz 315 -8.669404 12 C px 343 -7.445285 13 C s Vector 161 Occ=0.000000D+00 E= 4.554831D-01 MO Center= -1.4D-01, 7.5D-02, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 460 14.628072 19 O s 72 11.082465 3 O s 43 -10.721499 2 N s 431 -10.108348 18 N s 433 -9.763227 18 N py 345 -7.964891 13 C py 315 7.212108 12 C px 256 -6.391404 10 O s 316 6.165766 12 C py 45 6.049809 2 N py Vector 162 Occ=0.000000D+00 E= 4.643653D-01 MO Center= -1.6D-02, -1.6D-01, -4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 34.517917 21 C s 140 -20.306961 6 C s 142 14.598285 6 C py 382 14.319722 15 C s 314 -13.731697 12 C s 315 11.696385 12 C px 256 -10.480808 10 O s 285 -10.268196 11 C s 201 -9.525451 8 N pz 227 9.558184 9 O s Vector 163 Occ=0.000000D+00 E= 4.750430D-01 MO Center= -2.1D-01, -7.8D-01, 6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.309188 1 O s 45 -12.572190 2 N py 72 -12.153388 3 O s 102 -10.909895 4 C px 140 -10.163174 6 C s 142 8.849211 6 C py 518 8.705581 21 C s 101 -6.864593 4 C s 345 -6.554129 13 C py 198 6.520498 8 N s Vector 164 Occ=0.000000D+00 E= 4.819997D-01 MO Center= 7.3D-02, 4.3D-01, -3.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 18.664895 21 C s 382 -16.198660 15 C s 489 12.705929 20 O s 256 11.553462 10 O s 14 -9.691300 1 O s 140 -9.381759 6 C s 460 -9.189280 19 O s 142 9.098007 6 C py 227 -9.053607 9 O s 198 -8.599182 8 N s Vector 165 Occ=0.000000D+00 E= 4.845676D-01 MO Center= -6.3D-01, -2.3D-01, -3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.855671 12 C s 382 -14.627571 15 C s 489 14.493605 20 O s 102 -14.144801 4 C px 433 13.312662 18 N py 316 -12.703390 12 C py 460 -11.948648 19 O s 345 -11.075216 13 C py 343 10.885494 13 C s 141 -8.919424 6 C px Vector 166 Occ=0.000000D+00 E= 4.912689D-01 MO Center= 3.1D-01, -8.2D-01, -8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 25.531081 15 C s 43 -19.659760 2 N s 72 16.373727 3 O s 104 12.936902 4 C pz 344 -10.840463 13 C px 518 -9.043379 21 C s 45 8.802370 2 N py 314 8.642307 12 C s 169 -7.489222 7 C s 14 -7.188013 1 O s Vector 167 Occ=0.000000D+00 E= 4.998853D-01 MO Center= -4.2D-01, -5.7D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 35.234400 21 C s 314 -28.701085 12 C s 140 -16.595837 6 C s 97 -13.346088 4 C s 43 11.876066 2 N s 141 11.890777 6 C px 143 -11.571595 6 C pz 142 10.949435 6 C py 285 -10.723055 11 C s 169 10.465055 7 C s Vector 168 Occ=0.000000D+00 E= 5.090284D-01 MO Center= -7.9D-01, -3.8D-01, -6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 18.847902 21 C s 140 -13.745267 6 C s 142 13.151927 6 C py 382 -11.115108 15 C s 433 -10.362255 18 N py 489 -10.389943 20 O s 170 10.256813 7 C px 143 -8.502690 6 C pz 169 7.401886 7 C s 314 -7.270309 12 C s Vector 169 Occ=0.000000D+00 E= 5.176948D-01 MO Center= 3.3D-01, 1.7D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 29.608025 21 C s 140 -23.854407 6 C s 142 21.881220 6 C py 43 14.577995 2 N s 286 14.115526 11 C px 102 -11.646679 4 C px 169 11.567308 7 C s 316 -11.513724 12 C py 310 -10.356919 12 C s 489 -9.792638 20 O s Vector 170 Occ=0.000000D+00 E= 5.201767D-01 MO Center= 2.9D-01, -3.8D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 18.256858 15 C s 518 -17.798851 21 C s 140 16.409319 6 C s 431 14.290778 18 N s 343 -14.093042 13 C s 316 13.627262 12 C py 489 -11.782461 20 O s 433 -11.084920 18 N py 142 -10.771295 6 C py 314 -9.885891 12 C s Vector 171 Occ=0.000000D+00 E= 5.280827D-01 MO Center= -1.9D-01, -5.6D-02, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.178682 2 N s 170 11.964151 7 C px 460 -11.923572 19 O s 14 -10.990993 1 O s 433 10.993360 18 N py 141 -9.834914 6 C px 489 9.293540 20 O s 45 8.673102 2 N py 140 -8.555505 6 C s 281 -8.495383 11 C s Vector 172 Occ=0.000000D+00 E= 5.336590D-01 MO Center= 4.7D-01, -4.0D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 15.988884 15 C s 43 -13.481025 2 N s 518 12.716384 21 C s 314 -11.658931 12 C s 72 11.024212 3 O s 489 -9.510394 20 O s 344 -8.436821 13 C px 433 -7.674228 18 N py 141 7.262750 6 C px 45 7.167148 2 N py Vector 173 Occ=0.000000D+00 E= 5.454867D-01 MO Center= 4.2D-01, -1.3D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 19.211098 15 C s 518 14.915502 21 C s 140 -14.373187 6 C s 344 -12.833953 13 C px 378 12.389098 15 C s 460 11.528348 19 O s 43 -11.080968 2 N s 102 -9.864882 4 C px 433 -9.572410 18 N py 104 8.858446 4 C pz Vector 174 Occ=0.000000D+00 E= 5.520311D-01 MO Center= -7.6D-01, -5.8D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.205796 2 N s 140 -12.148807 6 C s 518 11.826888 21 C s 382 -11.484561 15 C s 142 11.267352 6 C py 72 -7.840162 3 O s 344 7.869365 13 C px 286 7.310442 11 C px 431 -7.147791 18 N s 514 -6.402164 21 C s Vector 175 Occ=0.000000D+00 E= 5.619008D-01 MO Center= -5.3D-01, -8.5D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 32.300857 6 C s 142 -24.646790 6 C py 518 -24.623778 21 C s 315 -17.408447 12 C px 102 17.067250 4 C px 170 -14.448240 7 C px 431 14.429594 18 N s 316 13.846026 12 C py 343 -13.381396 13 C s 141 12.822993 6 C px Vector 176 Occ=0.000000D+00 E= 5.706497D-01 MO Center= -1.2D+00, -1.0D+00, 1.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 11.821056 6 C px 170 -10.190446 7 C px 314 -9.040751 12 C s 518 9.046616 21 C s 431 8.276021 18 N s 198 -7.103875 8 N s 102 6.941999 4 C px 169 5.625992 7 C s 378 -5.534149 15 C s 433 -5.556639 18 N py Vector 177 Occ=0.000000D+00 E= 5.790835D-01 MO Center= 5.6D-01, -3.9D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 12.668857 12 C s 316 7.269549 12 C py 198 6.682551 8 N s 460 6.005612 19 O s 489 -5.910318 20 O s 431 -5.801774 18 N s 43 5.457759 2 N s 433 -5.278027 18 N py 382 5.133675 15 C s 170 4.926761 7 C px Vector 178 Occ=0.000000D+00 E= 5.863708D-01 MO Center= -7.9D-01, -7.2D-01, -3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 17.302138 21 C s 382 -12.197259 15 C s 142 8.769713 6 C py 140 -8.480609 6 C s 169 6.963371 7 C s 314 -6.349832 12 C s 431 6.316052 18 N s 141 5.920870 6 C px 143 -5.444544 6 C pz 281 -5.291401 11 C s Vector 179 Occ=0.000000D+00 E= 5.937222D-01 MO Center= -4.8D-01, -2.6D-01, 2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 9.227231 15 C s 170 -8.577749 7 C px 431 8.611767 18 N s 136 8.080638 6 C s 344 -7.101129 13 C px 286 6.634822 11 C px 315 -6.445138 12 C px 140 -6.243604 6 C s 171 5.527017 7 C py 314 -5.408655 12 C s Vector 180 Occ=0.000000D+00 E= 5.975988D-01 MO Center= -5.1D-01, -1.0D+00, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 -16.872104 21 C s 140 16.638319 6 C s 102 15.908912 4 C px 142 -15.193859 6 C py 431 15.205493 18 N s 343 -12.393741 13 C s 345 11.910933 13 C py 315 -11.394244 12 C px 43 8.102598 2 N s 382 7.916064 15 C s Vector 181 Occ=0.000000D+00 E= 6.109138D-01 MO Center= 1.5D-01, -5.7D-01, -7.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 21.225099 21 C s 141 16.578294 6 C px 43 -12.704182 2 N s 339 10.860700 13 C s 286 9.957091 11 C px 170 -9.323711 7 C px 314 -8.708153 12 C s 171 7.258652 7 C py 169 7.173538 7 C s 346 -6.546395 13 C pz Vector 182 Occ=0.000000D+00 E= 6.145918D-01 MO Center= 4.7D-01, -5.1D-01, -4.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 17.909606 21 C s 141 16.263214 6 C px 382 -11.948808 15 C s 314 -11.503512 12 C s 43 -9.468561 2 N s 169 8.533909 7 C s 102 7.117949 4 C px 344 6.416233 13 C px 433 -6.231704 18 N py 101 5.334342 4 C s Vector 183 Occ=0.000000D+00 E= 6.193967D-01 MO Center= 1.9D-01, -5.5D-02, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 489 -7.338114 20 O s 136 7.301078 6 C s 310 -6.757213 12 C s 433 -6.378495 18 N py 514 -6.253385 21 C s 344 -5.914261 13 C px 14 5.530489 1 O s 518 -5.386109 21 C s 169 -4.966705 7 C s 314 4.678034 12 C s Vector 184 Occ=0.000000D+00 E= 6.217674D-01 MO Center= -3.1D-02, 8.1D-02, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 21.627295 15 C s 198 -17.667769 8 N s 518 -11.569446 21 C s 165 10.533617 7 C s 141 -9.017384 6 C px 170 -8.102814 7 C px 227 7.846992 9 O s 344 -7.325787 13 C px 339 -7.095195 13 C s 431 -6.398021 18 N s Vector 185 Occ=0.000000D+00 E= 6.304964D-01 MO Center= -2.2D-01, -4.5D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 -10.090812 6 C py 103 9.365185 4 C py 281 -7.733423 11 C s 433 7.766366 18 N py 43 -7.519660 2 N s 198 6.980073 8 N s 431 -6.959540 18 N s 382 -6.551796 15 C s 489 6.189655 20 O s 344 5.612003 13 C px Vector 186 Occ=0.000000D+00 E= 6.381992D-01 MO Center= 1.2D+00, -4.9D-01, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.449116 2 N s 382 -21.439372 15 C s 314 -20.692483 12 C s 344 19.406073 13 C px 104 -12.875633 4 C pz 339 -12.332774 13 C s 310 12.003359 12 C s 345 12.039676 13 C py 102 11.330166 4 C px 518 10.921520 21 C s Vector 187 Occ=0.000000D+00 E= 6.446368D-01 MO Center= -7.5D-01, -7.4D-01, -4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 27.926341 21 C s 314 -15.320544 12 C s 140 -11.664969 6 C s 170 7.643506 7 C px 339 7.567777 13 C s 43 7.238565 2 N s 171 6.933956 7 C py 520 6.611802 21 C py 143 -5.921499 6 C pz 285 -5.882073 11 C s Vector 188 Occ=0.000000D+00 E= 6.497034D-01 MO Center= 1.8D-01, -5.7D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 21.889103 15 C s 518 -15.908506 21 C s 339 14.774405 13 C s 136 14.258831 6 C s 141 -12.434727 6 C px 346 -11.329759 13 C pz 344 -10.873791 13 C px 286 -9.806149 11 C px 169 -8.589309 7 C s 281 7.383604 11 C s Vector 189 Occ=0.000000D+00 E= 6.563365D-01 MO Center= 8.3D-01, -3.3D-01, -7.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 14.246726 21 C s 140 -12.547525 6 C s 346 12.584160 13 C pz 165 -11.962071 7 C s 142 10.778974 6 C py 103 -10.468474 4 C py 104 -9.940160 4 C pz 170 8.226674 7 C px 102 -8.183139 4 C px 432 -7.139071 18 N px Vector 190 Occ=0.000000D+00 E= 6.609252D-01 MO Center= 6.2D-01, -2.3D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 20.244465 15 C s 102 -11.923555 4 C px 140 -10.411190 6 C s 97 10.086083 4 C s 43 8.142934 2 N s 141 -7.947940 6 C px 142 7.575404 6 C py 101 -6.978238 4 C s 103 -6.381128 4 C py 339 5.288241 13 C s Vector 191 Occ=0.000000D+00 E= 6.669994D-01 MO Center= -4.7D-02, -3.6D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 19.110388 15 C s 97 13.806921 4 C s 310 13.812078 12 C s 165 12.553937 7 C s 316 11.195637 12 C py 314 -10.727433 12 C s 343 -9.668648 13 C s 281 -9.216611 11 C s 103 -7.597036 4 C py 345 7.025365 13 C py Vector 192 Occ=0.000000D+00 E= 6.771778D-01 MO Center= 1.9D-01, -3.0D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 28.465636 15 C s 518 15.637886 21 C s 314 -15.272205 12 C s 97 -12.309273 4 C s 285 -9.212325 11 C s 141 8.971618 6 C px 140 -8.857512 6 C s 198 8.355618 8 N s 344 -8.145199 13 C px 165 -7.989497 7 C s Vector 193 Occ=0.000000D+00 E= 6.823524D-01 MO Center= -1.0D+00, -8.4D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 11.794093 6 C px 344 10.380176 13 C px 382 -6.317189 15 C s 536 5.814761 22 H s 198 -5.623138 8 N s 546 5.488994 23 H s 281 -5.402146 11 C s 514 -4.682351 21 C s 432 -4.403400 18 N px 518 -4.134548 21 C s Vector 194 Occ=0.000000D+00 E= 6.937723D-01 MO Center= 7.2D-02, -8.6D-01, -1.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.165838 2 N s 140 -18.660030 6 C s 102 -17.957325 4 C px 142 15.579269 6 C py 141 -12.906639 6 C px 103 -12.313209 4 C py 339 -10.798372 13 C s 431 -9.584573 18 N s 314 8.742325 12 C s 316 -8.589787 12 C py Vector 195 Occ=0.000000D+00 E= 6.989497D-01 MO Center= -1.8D-01, 3.2D-02, -6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 19.314049 21 C s 43 13.366940 2 N s 339 12.533469 13 C s 314 -10.440397 12 C s 140 -9.568403 6 C s 310 -9.260636 12 C s 142 7.765886 6 C py 431 7.608958 18 N s 194 7.204053 8 N s 170 7.006375 7 C px Vector 196 Occ=0.000000D+00 E= 7.048018D-01 MO Center= -3.0D-01, 6.1D-02, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 19.845410 15 C s 43 16.861419 2 N s 344 -10.591855 13 C px 314 -9.590876 12 C s 316 8.443219 12 C py 346 -8.134555 13 C pz 343 -8.053169 13 C s 431 7.282444 18 N s 518 -6.397288 21 C s 378 6.003326 15 C s Vector 197 Occ=0.000000D+00 E= 7.214652D-01 MO Center= -1.5D-01, -5.5D-01, -9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.462106 2 N s 14 -10.006698 1 O s 103 -9.306106 4 C py 281 -8.733987 11 C s 45 8.608787 2 N py 514 -8.618103 21 C s 518 -7.624552 21 C s 39 -7.443871 2 N s 141 -7.357031 6 C px 382 -7.050309 15 C s Vector 198 Occ=0.000000D+00 E= 7.258169D-01 MO Center= 5.5D-01, 1.1D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 17.507881 12 C s 431 -15.767390 18 N s 97 -15.457073 4 C s 343 11.021646 13 C s 316 -10.791856 12 C py 518 -10.723375 21 C s 136 10.068174 6 C s 43 -9.867974 2 N s 433 9.860960 18 N py 170 -9.309784 7 C px Vector 199 Occ=0.000000D+00 E= 7.365520D-01 MO Center= 4.1D-03, 3.4D-01, -2.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 15.618111 21 C s 281 12.097003 11 C s 141 10.661086 6 C px 314 -10.386699 12 C s 43 -8.309808 2 N s 102 6.244105 4 C px 170 -5.428749 7 C px 97 5.126922 4 C s 286 5.070682 11 C px 345 5.071080 13 C py Vector 200 Occ=0.000000D+00 E= 7.475434D-01 MO Center= 4.3D-01, 1.8D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 -10.164009 15 C s 310 9.455404 12 C s 382 8.755122 15 C s 43 8.210861 2 N s 339 7.342971 13 C s 431 6.855945 18 N s 314 -6.769084 12 C s 427 -6.724427 18 N s 343 -6.641240 13 C s 316 6.494980 12 C py Vector 201 Occ=0.000000D+00 E= 7.566234D-01 MO Center= -8.5D-02, 4.4D-02, -2.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 16.320232 6 C px 136 15.100860 6 C s 431 13.772148 18 N s 314 -13.354403 12 C s 382 -12.706047 15 C s 165 -11.204833 7 C s 518 10.163591 21 C s 102 9.255983 4 C px 167 8.536073 7 C py 344 8.374481 13 C px Vector 202 Occ=0.000000D+00 E= 7.741170D-01 MO Center= -2.2D-01, -1.3D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.571032 4 C s 518 9.612688 21 C s 141 8.946124 6 C px 378 8.562583 15 C s 198 -8.252947 8 N s 43 -7.539867 2 N s 194 -7.516164 8 N s 136 -6.963916 6 C s 314 -6.708275 12 C s 431 6.570450 18 N s Vector 203 Occ=0.000000D+00 E= 7.906672D-01 MO Center= 3.6D-01, -1.1D+00, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 19.474868 12 C s 102 -14.248349 4 C px 141 -12.608742 6 C px 316 -12.072546 12 C py 343 11.898686 13 C s 431 -11.086389 18 N s 382 -10.096401 15 C s 345 -8.961188 13 C py 346 8.844452 13 C pz 97 8.468022 4 C s Vector 204 Occ=0.000000D+00 E= 7.940873D-01 MO Center= -7.7D-02, -1.3D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 11.346419 12 C s 518 9.575529 21 C s 382 8.373991 15 C s 378 7.749853 15 C s 281 -7.634378 11 C s 314 -7.350711 12 C s 39 7.305277 2 N s 339 -7.180215 13 C s 140 -5.379852 6 C s 141 4.339493 6 C px Vector 205 Occ=0.000000D+00 E= 8.095310D-01 MO Center= -1.1D+00, 2.4D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 11.557368 6 C s 514 -9.316970 21 C s 382 7.995152 15 C s 339 -7.307171 13 C s 378 6.709431 15 C s 97 6.471803 4 C s 167 6.254904 7 C py 198 5.828575 8 N s 166 -5.105925 7 C px 281 4.319625 11 C s Vector 206 Occ=0.000000D+00 E= 8.244751D-01 MO Center= -5.9D-01, 8.9D-02, -6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 19.624873 12 C s 339 -17.382331 13 C s 281 -12.679228 11 C s 43 10.058111 2 N s 514 -9.568286 21 C s 431 -8.763167 18 N s 518 -8.626676 21 C s 141 -8.276767 6 C px 378 5.925435 15 C s 165 5.281297 7 C s Vector 207 Occ=0.000000D+00 E= 8.375253D-01 MO Center= 1.3D-01, -1.7D-01, -1.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 8.566570 6 C s 311 7.809615 12 C px 281 7.491925 11 C s 97 -6.585052 4 C s 282 4.522410 11 C px 341 -4.457963 13 C py 102 -4.083021 4 C px 100 3.938080 4 C pz 340 -3.748129 13 C px 198 -3.680125 8 N s Vector 208 Occ=0.000000D+00 E= 8.389519D-01 MO Center= 5.2D-01, 2.7D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.380334 2 N s 378 9.963910 15 C s 140 -8.917164 6 C s 97 -8.694121 4 C s 142 8.562338 6 C py 198 8.490550 8 N s 281 8.341428 11 C s 339 -7.764431 13 C s 315 7.254733 12 C px 170 7.070376 7 C px Vector 209 Occ=0.000000D+00 E= 8.516864D-01 MO Center= -2.1D-01, -4.3D-01, -1.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.217768 11 C s 97 10.401981 4 C s 514 -8.856875 21 C s 339 -7.698239 13 C s 382 -6.832501 15 C s 141 6.796770 6 C px 378 4.817800 15 C s 167 -4.770608 7 C py 39 -4.587833 2 N s 310 -4.426930 12 C s Vector 210 Occ=0.000000D+00 E= 8.619615D-01 MO Center= -5.4D-01, -3.8D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.253326 2 N s 339 8.724285 13 C s 14 -5.776984 1 O s 103 -5.566335 4 C py 431 5.255083 18 N s 136 5.174267 6 C s 165 -5.025300 7 C s 281 4.709179 11 C s 104 -4.655099 4 C pz 120 -4.339856 5 H s Vector 211 Occ=0.000000D+00 E= 8.695018D-01 MO Center= -1.4D+00, 4.6D-02, 1.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.393359 11 C s 314 11.923858 12 C s 518 -10.209382 21 C s 141 -9.403266 6 C px 310 -8.150232 12 C s 514 -6.948497 21 C s 286 -6.648540 11 C px 170 6.054322 7 C px 167 -5.506421 7 C py 315 5.163324 12 C px Vector 212 Occ=0.000000D+00 E= 8.727439D-01 MO Center= 8.4D-01, 5.5D-01, -4.9D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.666645 11 C s 165 -5.909589 7 C s 427 5.429756 18 N s 198 -4.987043 8 N s 345 4.741076 13 C py 170 -4.598800 7 C px 518 -4.524427 21 C s 140 4.466275 6 C s 310 -4.461299 12 C s 166 -4.359658 7 C px Vector 213 Occ=0.000000D+00 E= 8.903423D-01 MO Center= -4.2D-01, -5.3D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 16.105014 13 C s 97 -12.261805 4 C s 43 -11.527264 2 N s 514 -8.214445 21 C s 314 6.845377 12 C s 104 5.840458 4 C pz 378 -5.853790 15 C s 138 -5.457979 6 C py 167 -4.830771 7 C py 312 4.635107 12 C py Vector 214 Occ=0.000000D+00 E= 8.986837D-01 MO Center= -8.0D-01, -9.8D-02, -7.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 -9.556006 21 C s 142 -9.210543 6 C py 140 8.929637 6 C s 378 -7.528096 15 C s 136 -7.214379 6 C s 427 -6.938993 18 N s 314 6.332656 12 C s 339 6.342649 13 C s 312 5.633823 12 C py 310 5.256957 12 C s Vector 215 Occ=0.000000D+00 E= 9.101266D-01 MO Center= 1.1D-01, -3.1D-01, -1.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 16.013320 13 C s 281 10.577865 11 C s 310 -9.944967 12 C s 165 -8.694642 7 C s 136 7.729345 6 C s 198 7.267717 8 N s 97 -7.218241 4 C s 194 -5.843528 8 N s 382 5.814840 15 C s 378 -4.800768 15 C s Vector 216 Occ=0.000000D+00 E= 9.233971D-01 MO Center= -4.1D-01, -2.5D-01, 7.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 9.678050 18 N s 382 9.093073 15 C s 339 -7.288635 13 C s 311 -6.693588 12 C px 378 6.477705 15 C s 140 -6.139604 6 C s 165 -5.649598 7 C s 344 -5.649820 13 C px 514 5.140391 21 C s 138 4.947124 6 C py Vector 217 Occ=0.000000D+00 E= 9.281048D-01 MO Center= -1.5D-01, 8.1D-02, -2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 14.724712 21 C s 339 -12.209470 13 C s 514 7.226948 21 C s 140 -7.178258 6 C s 165 -6.767166 7 C s 142 6.592542 6 C py 314 -5.768075 12 C s 169 5.429579 7 C s 311 5.012734 12 C px 281 4.980466 11 C s Vector 218 Occ=0.000000D+00 E= 9.538381D-01 MO Center= 1.2D+00, -4.8D-01, -7.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 15.332614 13 C s 310 -12.903438 12 C s 97 -11.097944 4 C s 378 -11.040872 15 C s 382 8.428393 15 C s 136 7.924014 6 C s 142 -7.007188 6 C py 427 6.972058 18 N s 170 -6.917435 7 C px 102 5.515626 4 C px Vector 219 Occ=0.000000D+00 E= 9.651076D-01 MO Center= -5.8D-01, -6.2D-01, -1.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.125087 4 C s 281 -8.142160 11 C s 198 7.031476 8 N s 43 5.190637 2 N s 518 -4.772439 21 C s 137 -4.257654 6 C px 227 -3.867823 9 O s 170 3.317560 7 C px 39 -3.119219 2 N s 141 -3.084994 6 C px Vector 220 Occ=0.000000D+00 E= 9.831249D-01 MO Center= 3.4D-01, -4.7D-02, 4.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 10.066495 13 C s 431 7.397512 18 N s 97 -7.211191 4 C s 382 -7.200669 15 C s 165 -6.461319 7 C s 136 6.364064 6 C s 314 6.121388 12 C s 43 -5.134682 2 N s 198 -4.641369 8 N s 310 -4.637850 12 C s Vector 221 Occ=0.000000D+00 E= 9.892955D-01 MO Center= 1.1D+00, -1.4D-01, 5.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.880042 12 C s 431 -9.728948 18 N s 518 -8.557645 21 C s 136 8.437043 6 C s 489 8.319956 20 O s 165 -7.593776 7 C s 43 -7.187227 2 N s 310 -6.302538 12 C s 378 -6.170768 15 C s 141 -5.854094 6 C px Vector 222 Occ=0.000000D+00 E= 1.003859D+00 MO Center= 3.1D-01, -1.6D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 11.469350 6 C s 165 -8.768806 7 C s 311 6.957334 12 C px 378 6.734117 15 C s 138 6.162259 6 C py 339 -5.481142 13 C s 427 -5.351656 18 N s 489 -5.237538 20 O s 281 4.883795 11 C s 167 4.416998 7 C py Vector 223 Occ=0.000000D+00 E= 1.015120D+00 MO Center= -1.2D-01, -3.4D-01, -7.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.232339 11 C s 518 9.217919 21 C s 339 7.416277 13 C s 310 -7.216038 12 C s 142 5.306187 6 C py 140 -5.002270 6 C s 136 -4.531685 6 C s 166 -4.443538 7 C px 431 -4.273584 18 N s 489 4.097364 20 O s Vector 224 Occ=0.000000D+00 E= 1.030316D+00 MO Center= 1.6D-01, -5.4D-01, -4.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 11.882205 6 C s 314 9.992747 12 C s 97 -9.528800 4 C s 339 -9.506990 13 C s 382 -8.157246 15 C s 316 -7.332542 12 C py 102 -6.522035 4 C px 343 6.484252 13 C s 431 -6.360341 18 N s 138 6.059763 6 C py Vector 225 Occ=0.000000D+00 E= 1.034698D+00 MO Center= 1.1D+00, 1.1D-01, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 -5.806926 18 N s 136 5.690912 6 C s 514 -4.822889 21 C s 281 -4.546699 11 C s 43 4.452858 2 N s 460 3.543787 19 O s 72 -3.067499 3 O s 489 2.765198 20 O s 167 2.651722 7 C py 342 -2.597601 13 C pz Vector 226 Occ=0.000000D+00 E= 1.039897D+00 MO Center= -5.1D-01, 4.6D-01, -7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.571509 12 C s 431 -9.657181 18 N s 518 -8.816088 21 C s 102 -7.398173 4 C px 141 -6.462823 6 C px 427 -6.448943 18 N s 311 5.831195 12 C px 343 5.160915 13 C s 281 4.687254 11 C s 345 -4.664723 13 C py Vector 227 Occ=0.000000D+00 E= 1.049584D+00 MO Center= 1.6D-01, -2.2D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 9.597012 6 C px 431 8.159018 18 N s 314 -7.390428 12 C s 140 6.627707 6 C s 43 -6.514063 2 N s 518 5.953333 21 C s 102 5.769987 4 C px 382 -5.645230 15 C s 344 5.564686 13 C px 378 5.587884 15 C s Vector 228 Occ=0.000000D+00 E= 1.057900D+00 MO Center= -4.6D-01, 8.0D-01, -5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 9.536704 21 C s 227 -5.212446 9 O s 314 -5.019987 12 C s 141 4.761118 6 C px 169 3.846884 7 C s 286 3.780922 11 C px 171 3.545877 7 C py 194 3.446636 8 N s 170 -3.047774 7 C px 281 2.994648 11 C s Vector 229 Occ=0.000000D+00 E= 1.060406D+00 MO Center= 3.6D-01, 5.1D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 11.224946 21 C s 431 -10.778025 18 N s 382 -10.114363 15 C s 136 -6.799969 6 C s 286 6.492903 11 C px 378 -5.802108 15 C s 140 -5.742514 6 C s 343 5.672549 13 C s 489 5.486892 20 O s 316 -5.303311 12 C py Vector 230 Occ=0.000000D+00 E= 1.063454D+00 MO Center= -5.7D-01, 2.4D-01, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.371619 6 C s 431 6.513388 18 N s 514 -6.177906 21 C s 142 -5.678236 6 C py 141 4.786837 6 C px 460 -4.726004 19 O s 345 4.465408 13 C py 314 -3.998655 12 C s 315 -3.854634 12 C px 346 -3.751524 13 C pz Vector 231 Occ=0.000000D+00 E= 1.071694D+00 MO Center= 6.3D-01, 2.8D-01, -3.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.871287 4 C s 339 -7.408115 13 C s 314 6.553938 12 C s 72 -5.966926 3 O s 141 -5.685752 6 C px 281 -5.629031 11 C s 316 -4.869877 12 C py 45 -4.487981 2 N py 431 -4.179261 18 N s 198 3.680860 8 N s Vector 232 Occ=0.000000D+00 E= 1.072758D+00 MO Center= 8.2D-01, -5.9D-01, -7.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.491368 7 C s 382 8.290480 15 C s 378 4.369835 15 C s 138 -4.307200 6 C py 97 -4.234749 4 C s 167 -3.999613 7 C py 141 -3.954201 6 C px 136 -3.765915 6 C s 344 -3.673469 13 C px 137 3.353580 6 C px Vector 233 Occ=0.000000D+00 E= 1.085291D+00 MO Center= -1.4D+00, 6.2D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 6.998257 21 C s 170 5.816314 7 C px 165 -4.468842 7 C s 72 4.198225 3 O s 138 4.203208 6 C py 140 -3.778163 6 C s 198 3.415839 8 N s 489 -3.371564 20 O s 514 3.354468 21 C s 43 -3.263187 2 N s Vector 234 Occ=0.000000D+00 E= 1.090919D+00 MO Center= 3.6D-01, -3.4D-01, 1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.474381 4 C s 339 -13.135573 13 C s 314 -9.611166 12 C s 281 -8.536604 11 C s 382 7.421869 15 C s 165 6.265270 7 C s 102 5.687239 4 C px 316 5.107316 12 C py 518 5.066679 21 C s 310 4.856258 12 C s Vector 235 Occ=0.000000D+00 E= 1.095460D+00 MO Center= 3.8D-01, 6.5D-02, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.055243 12 C s 431 -10.311655 18 N s 102 -9.819938 4 C px 281 8.876992 11 C s 165 -6.938467 7 C s 97 -6.578055 4 C s 514 6.448075 21 C s 460 6.205646 19 O s 141 -6.051681 6 C px 315 5.726794 12 C px Vector 236 Occ=0.000000D+00 E= 1.102331D+00 MO Center= -3.6D-01, -1.8D-01, -8.9D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 14.558696 18 N s 170 -11.082867 7 C px 281 -10.010183 11 C s 315 -9.027720 12 C px 489 -8.945910 20 O s 314 -8.165137 12 C s 141 7.632214 6 C px 43 -7.590569 2 N s 382 6.793608 15 C s 97 6.570905 4 C s Vector 237 Occ=0.000000D+00 E= 1.105011D+00 MO Center= -1.0D-01, -4.8D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 5.038427 6 C s 460 5.001007 19 O s 518 -4.292783 21 C s 141 -4.238817 6 C px 256 4.231762 10 O s 339 -4.208986 13 C s 382 3.893865 15 C s 72 3.240604 3 O s 346 3.236540 13 C pz 429 -2.786535 18 N py Vector 238 Occ=0.000000D+00 E= 1.111261D+00 MO Center= -1.1D+00, 1.0D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 12.595658 21 C s 314 -8.276329 12 C s 256 -7.907258 10 O s 141 6.945854 6 C px 140 -4.841706 6 C s 201 -4.831586 8 N pz 136 -4.509122 6 C s 227 4.517230 9 O s 171 4.386070 7 C py 514 4.197467 21 C s Vector 239 Occ=0.000000D+00 E= 1.120440D+00 MO Center= 2.7D-01, 2.3D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 7.493697 6 C px 314 -7.410792 12 C s 97 6.353749 4 C s 165 -5.886716 7 C s 339 -5.630955 13 C s 518 5.423428 21 C s 316 4.736798 12 C py 72 -4.550913 3 O s 103 3.781997 4 C py 170 -3.689408 7 C px Vector 240 Occ=0.000000D+00 E= 1.124749D+00 MO Center= 6.3D-01, 1.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 -12.252849 18 N s 315 11.361273 12 C px 518 9.539744 21 C s 339 -9.225207 13 C s 382 -9.099540 15 C s 170 8.971947 7 C px 140 -7.882694 6 C s 489 7.829320 20 O s 142 7.608352 6 C py 198 6.414457 8 N s Vector 241 Occ=0.000000D+00 E= 1.134834D+00 MO Center= -1.7D+00, 1.5D-02, 4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 10.330616 7 C px 518 8.000664 21 C s 140 -7.653844 6 C s 382 -7.018304 15 C s 198 5.932408 8 N s 345 -5.924623 13 C py 72 4.993906 3 O s 315 4.892473 12 C px 102 -4.546588 4 C px 171 3.234442 7 C py Vector 242 Occ=0.000000D+00 E= 1.138758D+00 MO Center= -1.2D-01, 2.5D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.333080 12 C s 431 -13.293558 18 N s 339 10.799812 13 C s 43 -9.647300 2 N s 345 -9.051800 13 C py 460 8.875851 19 O s 102 -7.977130 4 C px 165 -7.311763 7 C s 343 7.347333 13 C s 310 -6.632588 12 C s Vector 243 Occ=0.000000D+00 E= 1.147060D+00 MO Center= 3.5D-01, 3.7D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 460 8.775153 19 O s 198 8.666839 8 N s 140 6.804409 6 C s 256 -6.833745 10 O s 286 -6.133304 11 C px 343 -5.997325 13 C s 316 5.830236 12 C py 170 5.782591 7 C px 518 -5.808746 21 C s 433 -5.630580 18 N py Vector 244 Occ=0.000000D+00 E= 1.150781D+00 MO Center= 6.4D-01, 2.4D-02, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 12.645404 13 C s 518 10.300130 21 C s 427 10.165270 18 N s 311 -9.719504 12 C px 140 -9.301630 6 C s 281 -8.987914 11 C s 142 6.160385 6 C py 431 -5.547376 18 N s 343 5.279269 13 C s 345 -5.141121 13 C py Vector 245 Occ=0.000000D+00 E= 1.152339D+00 MO Center= 5.2D-01, -4.1D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.584040 12 C s 382 -11.859757 15 C s 433 10.925560 18 N py 316 -10.159953 12 C py 460 -9.853705 19 O s 489 9.474493 20 O s 343 7.428801 13 C s 43 -7.000779 2 N s 141 -5.441655 6 C px 281 5.343814 11 C s Vector 246 Occ=0.000000D+00 E= 1.162949D+00 MO Center= -3.0D-01, -5.9D-01, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 17.693331 21 C s 165 -12.315833 7 C s 339 11.530530 13 C s 314 -11.214392 12 C s 43 -10.346635 2 N s 136 10.138601 6 C s 97 -8.790941 4 C s 72 7.490814 3 O s 138 7.110572 6 C py 431 6.551016 18 N s Vector 247 Occ=0.000000D+00 E= 1.168575D+00 MO Center= 4.1D-01, -4.7D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.136316 1 O s 43 -10.594404 2 N s 256 9.374434 10 O s 378 8.094191 15 C s 339 -7.401581 13 C s 198 -5.485892 8 N s 45 -4.874403 2 N py 201 4.847750 8 N pz 314 4.801888 12 C s 489 4.679439 20 O s Vector 248 Occ=0.000000D+00 E= 1.176740D+00 MO Center= -9.2D-01, 6.9D-01, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.829345 8 N s 460 -13.120213 19 O s 339 -11.036638 13 C s 256 -9.739157 10 O s 433 9.770500 18 N py 518 -8.881964 21 C s 170 8.349756 7 C px 141 -7.433035 6 C px 431 6.870253 18 N s 171 -6.707223 7 C py Vector 249 Occ=0.000000D+00 E= 1.181277D+00 MO Center= -2.8D-01, -3.4D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.957884 2 N s 382 -11.030750 15 C s 72 -10.819670 3 O s 344 6.255955 13 C px 97 -5.702068 4 C s 514 5.630178 21 C s 44 5.199883 2 N px 460 -4.960471 19 O s 431 4.860920 18 N s 378 -4.831286 15 C s Vector 250 Occ=0.000000D+00 E= 1.182959D+00 MO Center= 6.4D-01, -2.7D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.015390 4 C s 339 -11.350446 13 C s 518 -8.585273 21 C s 165 8.247658 7 C s 382 7.680955 15 C s 136 -7.179949 6 C s 141 -5.684193 6 C px 344 -5.536396 13 C px 99 5.133143 4 C py 142 -4.402136 6 C py Vector 251 Occ=0.000000D+00 E= 1.193933D+00 MO Center= -1.2D+00, 7.0D-02, -3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 16.707107 21 C s 227 -13.218317 9 O s 198 11.621914 8 N s 314 -10.081949 12 C s 142 8.721707 6 C py 43 8.649230 2 N s 140 -8.611178 6 C s 169 6.699641 7 C s 286 6.321307 11 C px 72 -5.829058 3 O s Vector 252 Occ=0.000000D+00 E= 1.199259D+00 MO Center= -4.7D-01, -2.4D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.427201 2 N s 460 -10.507793 19 O s 431 9.474682 18 N s 227 9.140614 9 O s 433 7.215428 18 N py 201 -6.351996 8 N pz 256 -6.365550 10 O s 14 -5.914498 1 O s 72 -5.852952 3 O s 382 -5.811471 15 C s Vector 253 Occ=0.000000D+00 E= 1.210142D+00 MO Center= 1.1D-01, -1.3D-01, 8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.232098 1 O s 227 9.719211 9 O s 165 7.980780 7 C s 314 -7.703732 12 C s 198 -7.590808 8 N s 382 7.162871 15 C s 43 -7.045573 2 N s 316 7.044971 12 C py 431 6.895714 18 N s 170 -6.488418 7 C px Vector 254 Occ=0.000000D+00 E= 1.212348D+00 MO Center= -1.8D-01, -7.3D-02, -2.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 14.515693 21 C s 140 -12.282901 6 C s 142 7.775142 6 C py 281 -7.080738 11 C s 310 -6.306254 12 C s 171 5.802684 7 C py 514 5.479165 21 C s 143 -5.371655 6 C pz 286 5.317422 11 C px 227 4.942002 9 O s Vector 255 Occ=0.000000D+00 E= 1.215490D+00 MO Center= 2.0D-01, -4.4D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 17.412785 15 C s 43 -14.619663 2 N s 518 -12.793233 21 C s 72 12.454547 3 O s 344 -9.800167 13 C px 169 -7.813868 7 C s 314 7.723485 12 C s 104 7.459541 4 C pz 378 7.437565 15 C s 171 -7.077302 7 C py Vector 256 Occ=0.000000D+00 E= 1.223730D+00 MO Center= 2.5D-01, -3.1D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.468414 1 O s 165 7.949074 7 C s 281 -7.621070 11 C s 460 7.579698 19 O s 489 -7.039142 20 O s 433 -6.873382 18 N py 45 -6.185490 2 N py 72 -6.139086 3 O s 316 5.752927 12 C py 382 5.231322 15 C s Vector 257 Occ=0.000000D+00 E= 1.227918D+00 MO Center= 5.1D-01, -4.8D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.894845 4 C s 339 -9.052818 13 C s 382 9.026939 15 C s 140 8.419726 6 C s 281 8.421269 11 C s 518 -8.020526 21 C s 142 -6.854025 6 C py 343 -6.561653 13 C s 316 6.352110 12 C py 14 6.307106 1 O s Vector 258 Occ=0.000000D+00 E= 1.229997D+00 MO Center= 1.7D-01, -1.5D-02, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 13.116554 18 N s 315 -8.894627 12 C px 518 -8.567157 21 C s 256 8.028638 10 O s 142 -7.540007 6 C py 460 -7.153197 19 O s 140 6.982470 6 C s 102 6.792158 4 C px 281 6.585082 11 C s 345 5.514675 13 C py Vector 259 Occ=0.000000D+00 E= 1.237026D+00 MO Center= 2.3D-01, -5.0D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -13.535872 4 C s 43 13.415414 2 N s 378 -11.539674 15 C s 382 -11.210816 15 C s 339 10.058958 13 C s 518 -9.533792 21 C s 489 9.465277 20 O s 314 6.553970 12 C s 72 -5.910965 3 O s 340 5.676109 13 C px Vector 260 Occ=0.000000D+00 E= 1.250031D+00 MO Center= 4.3D-01, -7.3D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.198055 1 O s 72 -13.439396 3 O s 45 -11.296745 2 N py 140 7.574323 6 C s 316 6.557598 12 C py 44 6.429848 2 N px 68 6.023851 3 O s 97 -5.979690 4 C s 103 5.787408 4 C py 142 -5.453426 6 C py Vector 261 Occ=0.000000D+00 E= 1.257188D+00 MO Center= -4.4D-01, -1.5D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 15.327611 21 C s 140 -11.734184 6 C s 142 9.371408 6 C py 165 -9.332107 7 C s 227 8.710003 9 O s 198 -8.253120 8 N s 286 7.710585 11 C px 316 -6.604340 12 C py 382 -6.236965 15 C s 171 5.888555 7 C py Vector 262 Occ=0.000000D+00 E= 1.259506D+00 MO Center= -6.3D-02, -1.9D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 13.637042 15 C s 281 7.377484 11 C s 97 -6.129022 4 C s 72 5.930474 3 O s 378 5.795475 15 C s 43 -5.765113 2 N s 344 -5.261117 13 C px 456 -4.834558 19 O s 166 -4.144379 7 C px 198 -4.079992 8 N s Vector 263 Occ=0.000000D+00 E= 1.273996D+00 MO Center= -2.7D-01, -1.3D-02, -8.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.178532 2 N s 97 11.061686 4 C s 227 -11.012165 9 O s 198 10.624486 8 N s 170 8.691010 7 C px 339 -7.904443 13 C s 460 6.795710 19 O s 456 -6.609745 19 O s 14 -6.523334 1 O s 201 5.914464 8 N pz Vector 264 Occ=0.000000D+00 E= 1.280239D+00 MO Center= -9.7D-01, -5.2D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 16.397619 21 C s 165 -12.424351 7 C s 314 -11.521488 12 C s 136 10.040749 6 C s 378 8.397201 15 C s 43 8.144484 2 N s 140 -7.779197 6 C s 256 -7.092454 10 O s 142 6.166904 6 C py 382 6.135543 15 C s Vector 265 Occ=0.000000D+00 E= 1.283759D+00 MO Center= 1.2D-01, 5.2D-02, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 17.116064 15 C s 314 -11.474413 12 C s 489 -11.011471 20 O s 518 10.681935 21 C s 460 10.547876 19 O s 97 -10.107047 4 C s 433 -9.379725 18 N py 140 -8.843447 6 C s 256 -8.881108 10 O s 198 7.477143 8 N s Vector 266 Occ=0.000000D+00 E= 1.286399D+00 MO Center= 8.2D-01, -2.3D-01, -7.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 8.551767 18 N s 339 -7.206102 13 C s 489 -5.533381 20 O s 315 -5.339529 12 C px 342 -5.256211 13 C pz 310 -4.877444 12 C s 485 4.166077 20 O s 10 -4.144138 1 O s 136 3.865370 6 C s 514 -3.854720 21 C s Vector 267 Occ=0.000000D+00 E= 1.294498D+00 MO Center= 1.0D-01, -3.0D-01, -7.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 7.891675 15 C s 198 6.235498 8 N s 431 5.078957 18 N s 140 4.921903 6 C s 345 4.541828 13 C py 314 -4.500796 12 C s 72 -4.307415 3 O s 343 -4.227299 13 C s 102 3.858421 4 C px 166 -3.715846 7 C px Vector 268 Occ=0.000000D+00 E= 1.301633D+00 MO Center= -1.9D-02, -1.0D-01, 5.6D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 18.152102 13 C s 310 -16.235955 12 C s 431 12.800565 18 N s 165 10.952827 7 C s 97 -10.733788 4 C s 281 -9.564097 11 C s 489 -6.021785 20 O s 315 -5.961536 12 C px 312 5.249847 12 C py 518 -5.100441 21 C s Vector 269 Occ=0.000000D+00 E= 1.304477D+00 MO Center= 3.5D-01, -4.8D-01, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 10.471913 13 C s 431 -9.983727 18 N s 97 -8.310507 4 C s 489 7.085550 20 O s 43 -5.382197 2 N s 10 5.268403 1 O s 485 -5.203519 20 O s 312 4.931454 12 C py 136 4.782398 6 C s 72 4.289866 3 O s Vector 270 Occ=0.000000D+00 E= 1.312788D+00 MO Center= 3.7D-01, -6.7D-01, 3.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.736791 3 O s 382 8.056505 15 C s 165 7.597803 7 C s 45 6.778550 2 N py 14 -6.669339 1 O s 281 5.482474 11 C s 344 -4.954745 13 C px 103 -4.823982 4 C py 68 -4.626136 3 O s 489 4.577664 20 O s Vector 271 Occ=0.000000D+00 E= 1.339625D+00 MO Center= -2.2D-01, -3.3D-02, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.261631 11 C s 165 -9.714625 7 C s 310 7.739725 12 C s 316 7.772615 12 C py 489 -7.417950 20 O s 198 7.111853 8 N s 314 -7.033290 12 C s 433 -6.574605 18 N py 343 -5.961214 13 C s 460 5.969970 19 O s Vector 272 Occ=0.000000D+00 E= 1.350453D+00 MO Center= 6.8D-01, 1.1D-01, -2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 15.383930 6 C s 142 -13.018651 6 C py 518 -12.835959 21 C s 43 -12.566663 2 N s 489 -9.106811 20 O s 165 8.757847 7 C s 136 -7.971883 6 C s 316 7.810589 12 C py 102 7.728501 4 C px 170 -7.479429 7 C px Vector 273 Occ=0.000000D+00 E= 1.360739D+00 MO Center= -3.6D-01, -5.2D-01, -8.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.562607 7 C s 170 6.598102 7 C px 141 -5.521629 6 C px 286 -5.424532 11 C px 97 5.311715 4 C s 310 5.336493 12 C s 378 4.218488 15 C s 167 -4.165112 7 C py 138 -3.973397 6 C py 382 3.805074 15 C s Vector 274 Occ=0.000000D+00 E= 1.363755D+00 MO Center= -6.0D-01, 2.5D-02, -1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 17.135318 21 C s 310 10.869683 12 C s 339 -9.769818 13 C s 314 -9.717288 12 C s 514 9.189272 21 C s 140 -9.077132 6 C s 142 7.720268 6 C py 169 5.964928 7 C s 141 5.776044 6 C px 136 5.536041 6 C s Vector 275 Occ=0.000000D+00 E= 1.377876D+00 MO Center= 1.1D-01, -1.0D-01, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.846184 11 C s 431 7.758359 18 N s 382 7.693095 15 C s 97 7.645167 4 C s 514 7.457738 21 C s 460 -6.323998 19 O s 43 -4.722457 2 N s 378 4.620516 15 C s 102 -4.390804 4 C px 138 4.195548 6 C py Vector 276 Occ=0.000000D+00 E= 1.385183D+00 MO Center= 9.0D-02, -4.2D-01, -1.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 10.499378 18 N s 310 -9.509895 12 C s 339 9.478588 13 C s 518 -7.280017 21 C s 460 -6.545643 19 O s 456 6.416320 19 O s 311 -5.806265 12 C px 429 -5.520938 18 N py 140 5.141608 6 C s 98 4.815318 4 C px Vector 277 Occ=0.000000D+00 E= 1.398139D+00 MO Center= -1.1D-02, 6.1D-02, -9.2D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.658816 11 C s 43 10.096425 2 N s 141 -7.763829 6 C px 431 -7.419677 18 N s 167 -6.912809 7 C py 72 -6.538501 3 O s 518 -6.424551 21 C s 460 6.166838 19 O s 138 -5.796834 6 C py 427 -5.508502 18 N s Vector 278 Occ=0.000000D+00 E= 1.401896D+00 MO Center= 2.9D-01, -1.0D-01, -3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.983951 4 C s 281 -10.984853 11 C s 339 -10.820398 13 C s 136 -9.125689 6 C s 310 8.804439 12 C s 165 7.014567 7 C s 170 6.818639 7 C px 198 5.817973 8 N s 427 5.207888 18 N s 166 4.755996 7 C px Vector 279 Occ=0.000000D+00 E= 1.405377D+00 MO Center= 5.2D-01, -4.6D-01, -3.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 6.422206 21 C s 141 6.101909 6 C px 431 -5.869060 18 N s 97 -5.801441 4 C s 489 5.752284 20 O s 165 -5.465163 7 C s 433 5.463558 18 N py 382 -4.513777 15 C s 343 4.397094 13 C s 14 -4.364164 1 O s Vector 280 Occ=0.000000D+00 E= 1.421535D+00 MO Center= -3.1D-01, -5.2D-01, -2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 10.301765 6 C s 97 8.345981 4 C s 165 -8.012876 7 C s 339 -6.880764 13 C s 102 -6.195094 4 C px 314 6.123844 12 C s 43 5.700069 2 N s 316 -5.158820 12 C py 140 -4.935978 6 C s 198 4.857310 8 N s Vector 281 Occ=0.000000D+00 E= 1.426947D+00 MO Center= -4.5D-01, -1.0D+00, 2.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 12.444153 6 C s 165 -9.070189 7 C s 97 7.268509 4 C s 382 -7.286927 15 C s 140 -6.406144 6 C s 142 6.386021 6 C py 102 -5.972487 4 C px 43 5.038197 2 N s 167 4.376569 7 C py 103 -4.337842 4 C py Vector 282 Occ=0.000000D+00 E= 1.436427D+00 MO Center= 2.0D-01, -5.1D-01, -9.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -10.242409 12 C s 136 10.102063 6 C s 165 -9.424786 7 C s 43 -7.998923 2 N s 281 6.698081 11 C s 378 5.570984 15 C s 72 4.004112 3 O s 99 -3.863967 4 C py 339 3.698491 13 C s 489 -3.613256 20 O s Vector 283 Occ=0.000000D+00 E= 1.440114D+00 MO Center= 1.3D-01, -4.4D-01, -1.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 13.809445 12 C s 281 -10.938152 11 C s 431 -10.244105 18 N s 136 9.283472 6 C s 339 -6.937371 13 C s 141 -6.202684 6 C px 518 -5.892766 21 C s 314 5.173735 12 C s 43 4.906063 2 N s 97 -4.623441 4 C s Vector 284 Occ=0.000000D+00 E= 1.447267D+00 MO Center= -2.7D-01, -4.4D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 13.738391 6 C s 518 -7.593246 21 C s 97 -7.160092 4 C s 431 6.653451 18 N s 43 6.110969 2 N s 14 -4.931333 1 O s 103 -4.794738 4 C py 514 -4.732381 21 C s 311 -4.155168 12 C px 429 -4.135442 18 N py Vector 285 Occ=0.000000D+00 E= 1.456759D+00 MO Center= -8.5D-01, -2.6D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.754919 7 C s 97 10.648286 4 C s 281 -9.704406 11 C s 166 5.763531 7 C px 137 -5.601894 6 C px 140 4.979619 6 C s 136 -4.334505 6 C s 339 -4.315223 13 C s 142 -4.019149 6 C py 346 -3.727267 13 C pz Vector 286 Occ=0.000000D+00 E= 1.467225D+00 MO Center= -1.1D-01, -6.3D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 20.720760 12 C s 339 -17.419094 13 C s 431 -10.171610 18 N s 281 -8.950966 11 C s 165 8.031936 7 C s 97 7.783649 4 C s 489 6.236128 20 O s 518 -5.412534 21 C s 136 -4.626441 6 C s 314 4.639621 12 C s Vector 287 Occ=0.000000D+00 E= 1.478178D+00 MO Center= -1.0D+00, -5.6D-01, -2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 514 -8.082512 21 C s 310 -7.795621 12 C s 281 7.727741 11 C s 136 -5.715602 6 C s 97 5.569924 4 C s 167 -5.236861 7 C py 431 -5.199968 18 N s 314 4.844687 12 C s 382 -4.788248 15 C s 165 -3.279667 7 C s Vector 288 Occ=0.000000D+00 E= 1.479497D+00 MO Center= 8.6D-02, 2.1D-01, -2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 11.435551 13 C s 281 -10.368337 11 C s 140 -9.388383 6 C s 43 9.306078 2 N s 136 8.014205 6 C s 142 7.474634 6 C py 103 -7.008830 4 C py 518 6.852334 21 C s 170 6.097676 7 C px 382 5.756727 15 C s Vector 289 Occ=0.000000D+00 E= 1.489977D+00 MO Center= 1.3D+00, -7.1D-01, -1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.771318 11 C s 518 6.178876 21 C s 97 -6.048242 4 C s 431 -5.872387 18 N s 141 5.054835 6 C px 310 4.351067 12 C s 142 3.966354 6 C py 167 -3.937335 7 C py 385 3.864166 15 C pz 137 3.779784 6 C px Vector 290 Occ=0.000000D+00 E= 1.492574D+00 MO Center= -4.6D-01, -2.8D-01, -7.8D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.237036 4 C s 310 -10.525594 12 C s 382 10.513533 15 C s 165 -9.718515 7 C s 140 -8.226941 6 C s 427 6.745567 18 N s 281 6.708466 11 C s 344 -5.608746 13 C px 136 4.866817 6 C s 137 -4.710658 6 C px Vector 291 Occ=0.000000D+00 E= 1.505499D+00 MO Center= -6.0D-02, -5.4D-01, -3.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 8.082919 6 C s 102 7.937455 4 C px 314 -7.428106 12 C s 344 7.458701 13 C px 431 7.302124 18 N s 43 7.067827 2 N s 343 -6.378347 13 C s 104 -5.629270 4 C pz 382 -5.536543 15 C s 345 5.485027 13 C py Vector 292 Occ=0.000000D+00 E= 1.516257D+00 MO Center= 3.5D-01, -3.8D-01, -8.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 13.597925 6 C s 97 -11.128624 4 C s 310 8.814568 12 C s 141 -6.517217 6 C px 137 6.231098 6 C px 314 4.969886 12 C s 382 4.925277 15 C s 98 4.600788 4 C px 344 -4.453263 13 C px 518 -4.275609 21 C s Vector 293 Occ=0.000000D+00 E= 1.530770D+00 MO Center= 8.4D-01, -2.1D-01, -4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.205195 4 C s 339 -9.652781 13 C s 102 -9.318438 4 C px 346 7.970422 13 C pz 314 7.410527 12 C s 141 -6.559031 6 C px 140 -6.350417 6 C s 316 -6.247261 12 C py 142 5.084412 6 C py 345 -4.975313 13 C py Vector 294 Occ=0.000000D+00 E= 1.542196D+00 MO Center= 4.7D-01, -5.3D-01, -1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -15.019108 7 C s 136 14.791554 6 C s 97 -10.069096 4 C s 431 7.683151 18 N s 314 -7.528025 12 C s 140 6.692744 6 C s 344 6.452583 13 C px 167 5.870171 7 C py 343 -5.854729 13 C s 315 -5.098559 12 C px Vector 295 Occ=0.000000D+00 E= 1.544150D+00 MO Center= 8.7D-01, -4.5D-01, -2.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 9.404276 15 C s 431 -8.713679 18 N s 281 -7.829224 11 C s 43 6.964934 2 N s 141 -6.208088 6 C px 102 -5.729418 4 C px 339 5.684291 13 C s 140 -4.948562 6 C s 170 4.829849 7 C px 378 4.794985 15 C s Vector 296 Occ=0.000000D+00 E= 1.564502D+00 MO Center= -1.1D+00, -4.8D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 11.116965 13 C s 382 9.084345 15 C s 43 8.323411 2 N s 136 7.782490 6 C s 141 -6.519301 6 C px 431 -5.870078 18 N s 140 -4.631142 6 C s 344 -4.639123 13 C px 194 -4.521590 8 N s 518 -4.356755 21 C s Vector 297 Occ=0.000000D+00 E= 1.574384D+00 MO Center= -1.8D-01, -3.5D-01, -2.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 11.850643 15 C s 97 -5.982232 4 C s 344 -4.663699 13 C px 339 4.451806 13 C s 340 -4.086028 13 C px 141 -3.639949 6 C px 101 -3.619403 4 C s 43 3.593744 2 N s 346 -3.361169 13 C pz 456 3.014872 19 O s Vector 298 Occ=0.000000D+00 E= 1.576638D+00 MO Center= -5.6D-01, 6.2D-02, -8.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 13.257663 13 C s 97 -8.321936 4 C s 281 -6.870293 11 C s 194 -6.684720 8 N s 514 5.127148 21 C s 198 5.015977 8 N s 167 4.916441 7 C py 427 4.165924 18 N s 138 3.625182 6 C py 335 -3.627836 13 C s Vector 299 Occ=0.000000D+00 E= 1.587094D+00 MO Center= 3.5D-01, -3.4D-01, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 25.763229 13 C s 382 10.525000 15 C s 97 -7.570508 4 C s 281 -7.436837 11 C s 311 -5.822844 12 C px 335 -5.778007 13 C s 165 5.517371 7 C s 344 -4.670364 13 C px 356 -4.600196 13 C dyy 198 -4.300021 8 N s Vector 300 Occ=0.000000D+00 E= 1.595421D+00 MO Center= -7.4D-01, -5.9D-01, -4.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -10.936300 7 C s 136 10.661821 6 C s 518 9.480831 21 C s 167 8.132708 7 C py 514 7.938347 21 C s 138 7.604125 6 C py 310 -6.515093 12 C s 314 -5.950997 12 C s 39 -4.136473 2 N s 97 4.143467 4 C s Vector 301 Occ=0.000000D+00 E= 1.605195D+00 MO Center= -7.2D-01, -5.7D-01, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 20.113085 13 C s 136 19.087360 6 C s 97 -13.731564 4 C s 165 -11.808870 7 C s 167 9.579500 7 C py 382 -9.449876 15 C s 378 -8.529667 15 C s 138 8.389952 6 C py 514 -7.365684 21 C s 335 -5.346605 13 C s Vector 302 Occ=0.000000D+00 E= 1.610954D+00 MO Center= -2.4D-01, -6.1D-01, -3.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.145307 4 C s 339 -15.816164 13 C s 518 -9.787294 21 C s 281 -8.651863 11 C s 514 -7.571559 21 C s 136 -7.077302 6 C s 137 -6.246092 6 C px 378 6.032437 15 C s 382 -5.347330 15 C s 344 4.876908 13 C px Vector 303 Occ=0.000000D+00 E= 1.623833D+00 MO Center= 5.1D-01, -6.9D-01, -1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 14.452627 13 C s 136 -11.782403 6 C s 310 -8.899747 12 C s 382 -8.569101 15 C s 167 -7.765413 7 C py 138 -7.693353 6 C py 97 6.820016 4 C s 431 5.570312 18 N s 312 4.901008 12 C py 39 -4.833605 2 N s Vector 304 Occ=0.000000D+00 E= 1.632548D+00 MO Center= 1.7D-01, 3.5D-02, -2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.937429 4 C s 310 6.564770 12 C s 378 6.396620 15 C s 43 -5.565922 2 N s 138 4.920984 6 C py 281 -4.921500 11 C s 514 4.853719 21 C s 382 -4.270941 15 C s 427 4.182503 18 N s 431 -4.201232 18 N s Vector 305 Occ=0.000000D+00 E= 1.649534D+00 MO Center= -6.4D-01, -2.6D-01, -1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 13.239563 13 C s 518 11.335063 21 C s 165 -9.773830 7 C s 310 -5.932889 12 C s 98 -5.456124 4 C px 103 5.066258 4 C py 140 -4.954546 6 C s 137 -4.921854 6 C px 104 4.670842 4 C pz 97 -4.568056 4 C s Vector 306 Occ=0.000000D+00 E= 1.665208D+00 MO Center= -1.9D-02, -9.5D-01, -1.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.444669 4 C s 378 6.773873 15 C s 514 -6.354510 21 C s 382 -4.953288 15 C s 39 -4.600909 2 N s 137 -4.549489 6 C px 339 -4.259007 13 C s 374 -4.201506 15 C s 93 -3.750634 4 C s 397 -3.414315 15 C dzz Vector 307 Occ=0.000000D+00 E= 1.681643D+00 MO Center= -2.9D-01, 1.1D-01, -5.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 14.537322 6 C s 165 -8.791373 7 C s 514 -7.659826 21 C s 97 -5.157975 4 C s 310 4.998963 12 C s 427 4.807150 18 N s 510 4.774309 21 C s 166 -4.659856 7 C px 311 -4.275869 12 C px 518 -4.232637 21 C s Vector 308 Occ=0.000000D+00 E= 1.689956D+00 MO Center= -2.2D-01, 2.1D-01, -2.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.958300 8 N s 166 5.606474 7 C px 136 -4.854311 6 C s 339 -4.696103 13 C s 382 -4.622651 15 C s 195 4.269147 8 N px 281 -3.409394 11 C s 310 3.169691 12 C s 514 2.781722 21 C s 344 2.749588 13 C px Vector 309 Occ=0.000000D+00 E= 1.703365D+00 MO Center= -6.0D-02, -4.5D-01, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 11.837665 13 C s 43 -10.211925 2 N s 310 -9.399812 12 C s 39 7.152510 2 N s 136 -6.892325 6 C s 382 -4.810018 15 C s 342 4.069790 13 C pz 335 -3.505375 13 C s 314 3.455516 12 C s 100 -3.375782 4 C pz Vector 310 Occ=0.000000D+00 E= 1.728594D+00 MO Center= 2.3D-01, 7.3D-02, -2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 16.196250 13 C s 378 -11.386203 15 C s 518 9.326233 21 C s 136 -8.541209 6 C s 310 -8.140206 12 C s 194 6.569925 8 N s 97 5.339991 4 C s 166 5.179942 7 C px 141 4.972039 6 C px 382 -4.762330 15 C s Vector 311 Occ=0.000000D+00 E= 1.731542D+00 MO Center= 4.2D-01, -7.9D-01, -1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 28.458235 13 C s 310 -11.606106 12 C s 335 -9.257381 13 C s 378 -8.001426 15 C s 358 -6.732132 13 C dzz 43 -5.846724 2 N s 281 5.498085 11 C s 342 5.445311 13 C pz 353 -5.442231 13 C dxx 312 5.391735 12 C py Vector 312 Occ=0.000000D+00 E= 1.735712D+00 MO Center= -4.8D-01, -2.9D-02, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 13.863953 13 C s 97 -9.733798 4 C s 136 8.700371 6 C s 165 -5.500850 7 C s 427 4.995265 18 N s 99 -4.943910 4 C py 378 -4.845659 15 C s 311 -4.777443 12 C px 518 -4.743599 21 C s 140 4.312072 6 C s Vector 313 Occ=0.000000D+00 E= 1.748017D+00 MO Center= -1.5D-02, -4.9D-02, 2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 21.293754 4 C s 339 -13.242942 13 C s 136 -9.417252 6 C s 281 -9.318497 11 C s 310 8.571824 12 C s 43 -8.064759 2 N s 137 -6.371307 6 C px 427 -5.763803 18 N s 382 -5.447385 15 C s 166 4.909508 7 C px Vector 314 Occ=0.000000D+00 E= 1.757401D+00 MO Center= -7.6D-01, -6.1D-01, 3.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.281939 11 C s 136 -8.135971 6 C s 97 6.330256 4 C s 138 -5.908579 6 C py 99 5.554115 4 C py 510 -5.456178 21 C s 167 -5.025333 7 C py 518 -4.647048 21 C s 311 4.258749 12 C px 102 -3.777134 4 C px Vector 315 Occ=0.000000D+00 E= 1.767700D+00 MO Center= -3.4D-01, -1.5D-01, 1.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.631215 4 C s 99 5.140901 4 C py 165 4.848145 7 C s 137 -4.466559 6 C px 427 -4.459696 18 N s 136 -4.343965 6 C s 311 3.736714 12 C px 378 3.731364 15 C s 93 -3.348513 4 C s 39 -3.206712 2 N s Vector 316 Occ=0.000000D+00 E= 1.774280D+00 MO Center= -3.9D-01, -1.2D-01, -2.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 18.379803 13 C s 97 -14.160638 4 C s 136 9.554908 6 C s 165 -8.783492 7 C s 310 -6.091246 12 C s 281 5.832315 11 C s 335 -5.784447 13 C s 194 -5.327210 8 N s 382 5.029503 15 C s 93 4.618662 4 C s Vector 317 Occ=0.000000D+00 E= 1.782537D+00 MO Center= 4.4D-01, 2.3D-01, 1.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 -10.247278 15 C s 97 10.097110 4 C s 136 -10.021990 6 C s 339 7.359928 13 C s 311 -5.957425 12 C px 166 -4.816198 7 C px 310 -4.520815 12 C s 340 4.419090 13 C px 427 3.913691 18 N s 194 -3.771089 8 N s Vector 318 Occ=0.000000D+00 E= 1.791660D+00 MO Center= 1.7D-01, -1.4D-01, -2.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 22.437577 13 C s 97 -15.689539 4 C s 378 -11.670666 15 C s 310 -9.689256 12 C s 382 -7.783562 15 C s 194 7.090564 8 N s 335 -6.596056 13 C s 342 6.264021 13 C pz 358 -5.694752 13 C dzz 166 5.197652 7 C px Vector 319 Occ=0.000000D+00 E= 1.814601D+00 MO Center= 1.4D-01, 7.3D-01, -4.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.938830 4 C s 339 -8.480890 13 C s 378 5.395665 15 C s 311 5.272392 12 C px 136 -5.061729 6 C s 281 4.772598 11 C s 342 -4.582958 13 C pz 310 4.409923 12 C s 167 -4.047905 7 C py 138 -3.734570 6 C py Vector 320 Occ=0.000000D+00 E= 1.834771D+00 MO Center= -4.6D-01, -5.2D-01, 1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 20.765475 13 C s 39 -10.858339 2 N s 194 -8.899040 8 N s 97 8.650792 4 C s 312 7.455604 12 C py 310 -7.149803 12 C s 100 6.393592 4 C pz 141 5.985846 6 C px 378 -5.898038 15 C s 42 5.322719 2 N pz Vector 321 Occ=0.000000D+00 E= 1.848804D+00 MO Center= -2.0D-01, 5.2D-02, 1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 7.944527 6 C s 165 -5.701873 7 C s 310 -5.411132 12 C s 167 5.203616 7 C py 138 4.464804 6 C py 194 -4.226263 8 N s 312 -4.156033 12 C py 282 3.629799 11 C px 428 -3.527193 18 N px 378 -3.477794 15 C s Vector 322 Occ=0.000000D+00 E= 1.877439D+00 MO Center= -1.2D+00, 3.5D-01, -1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 13.736407 13 C s 198 -7.073231 8 N s 97 6.687268 4 C s 518 6.545786 21 C s 312 5.220792 12 C py 39 -4.453029 2 N s 310 -4.254267 12 C s 378 -4.270466 15 C s 382 -3.942420 15 C s 98 -3.459107 4 C px Vector 323 Occ=0.000000D+00 E= 1.885491D+00 MO Center= 1.1D-01, 1.6D-02, 1.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 16.478318 13 C s 97 -14.644151 4 C s 194 -8.181638 8 N s 311 -6.109544 12 C px 39 5.747053 2 N s 427 5.719008 18 N s 166 -5.149557 7 C px 136 4.443688 6 C s 310 -4.330925 12 C s 342 3.989687 13 C pz Vector 324 Occ=0.000000D+00 E= 1.892658D+00 MO Center= 6.5D-01, -8.3D-01, 4.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 11.845427 6 C s 43 -9.287972 2 N s 339 -8.782424 13 C s 427 -7.649463 18 N s 378 7.296093 15 C s 39 7.047243 2 N s 165 -6.738233 7 C s 431 5.401240 18 N s 137 4.587949 6 C px 167 4.290763 7 C py Vector 325 Occ=0.000000D+00 E= 1.906613D+00 MO Center= 5.9D-01, 6.2D-02, 1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 7.559392 15 C s 281 7.413791 11 C s 310 -5.746032 12 C s 97 4.952792 4 C s 339 -4.955991 13 C s 194 -4.891281 8 N s 312 -4.307961 12 C py 282 3.759235 11 C px 41 -3.402529 2 N py 311 3.072660 12 C px Vector 326 Occ=0.000000D+00 E= 1.928571D+00 MO Center= 4.8D-01, -5.0D-01, 3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.117045 4 C s 427 7.250332 18 N s 314 6.750989 12 C s 136 -6.128915 6 C s 339 -5.844300 13 C s 281 -5.160794 11 C s 311 -5.086364 12 C px 43 -4.975882 2 N s 431 -5.000437 18 N s 93 -4.967313 4 C s Vector 327 Occ=0.000000D+00 E= 1.959038D+00 MO Center= 2.7D-01, -3.1D-02, -2.2D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.827956 4 C s 427 14.237621 18 N s 310 -6.846899 12 C s 39 -6.559936 2 N s 93 -6.106722 4 C s 314 6.118640 12 C s 194 -5.507627 8 N s 429 -5.288351 18 N py 311 -4.742434 12 C px 111 -4.642251 4 C dxx Vector 328 Occ=0.000000D+00 E= 2.000287D+00 MO Center= 9.3D-01, 3.5D-01, -2.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 12.114643 13 C s 167 -5.753768 7 C py 378 -5.613496 15 C s 136 -5.488197 6 C s 427 -4.933380 18 N s 281 4.047770 11 C s 97 -3.871944 4 C s 194 3.773994 8 N s 138 -3.483721 6 C py 335 -3.369770 13 C s Vector 329 Occ=0.000000D+00 E= 2.005004D+00 MO Center= -1.4D-02, 9.9D-05, -1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 10.593633 13 C s 314 -9.188044 12 C s 39 -9.022956 2 N s 427 -7.879340 18 N s 43 6.704930 2 N s 102 5.983160 4 C px 518 5.638335 21 C s 141 5.200438 6 C px 312 4.889101 12 C py 325 -4.455208 12 C dxy Vector 330 Occ=0.000000D+00 E= 2.019468D+00 MO Center= 1.0D+00, 2.4D-01, -8.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 25.601570 4 C s 339 -17.983157 13 C s 136 -9.456082 6 C s 165 7.945322 7 C s 93 -7.828734 4 C s 99 6.862344 4 C py 39 -6.458323 2 N s 342 -5.055569 13 C pz 281 -4.743806 11 C s 111 -4.581011 4 C dxx Vector 331 Occ=0.000000D+00 E= 2.022997D+00 MO Center= -1.0D+00, 5.9D-01, -3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 12.250234 6 C s 97 -10.681546 4 C s 339 8.953065 13 C s 167 8.576157 7 C py 281 -6.866221 11 C s 138 5.998417 6 C py 99 -3.602905 4 C py 165 -3.463321 7 C s 197 -3.336626 8 N pz 433 -3.194226 18 N py Vector 332 Occ=0.000000D+00 E= 2.094431D+00 MO Center= 9.1D-01, 6.8D-01, -3.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 13.918210 18 N s 339 -5.326922 13 C s 314 5.165154 12 C s 485 -4.288858 20 O s 431 -3.279952 18 N s 518 -3.239241 21 C s 423 -3.098759 18 N s 43 -2.920692 2 N s 311 -2.920205 12 C px 346 2.912875 13 C pz Vector 333 Occ=0.000000D+00 E= 2.120997D+00 MO Center= 1.7D+00, 6.7D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.919488 4 C s 136 -4.092996 6 C s 194 -2.874318 8 N s 427 2.693985 18 N s 99 2.552286 4 C py 378 -2.363567 15 C s 310 -2.321591 12 C s 39 -2.282461 2 N s 137 -2.100061 6 C px 382 -1.992553 15 C s Vector 334 Occ=0.000000D+00 E= 2.132610D+00 MO Center= 8.7D-01, -1.2D+00, 9.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.715676 4 C s 339 -6.740201 13 C s 382 4.268270 15 C s 378 3.556198 15 C s 142 -2.810458 6 C py 485 -2.796882 20 O s 137 -2.584175 6 C px 431 2.464753 18 N s 518 -2.460886 21 C s 93 -2.188994 4 C s Vector 335 Occ=0.000000D+00 E= 2.155095D+00 MO Center= 1.5D+00, 3.5D-01, -1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 7.295491 15 C s 339 6.190320 13 C s 485 -4.838012 20 O s 310 -4.782865 12 C s 136 4.508374 6 C s 518 -4.009987 21 C s 335 -2.674027 13 C s 427 2.649642 18 N s 295 -2.517952 11 C dxx 489 -2.512611 20 O s Vector 336 Occ=0.000000D+00 E= 2.185811D+00 MO Center= -1.2D+00, 6.8D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.910082 4 C s 339 -7.445970 13 C s 281 -5.335785 11 C s 39 -3.767350 2 N s 151 -3.658426 6 C dxy 518 3.549848 21 C s 180 -3.395516 7 C dxy 314 -3.343680 12 C s 310 3.203954 12 C s 378 3.127550 15 C s Vector 337 Occ=0.000000D+00 E= 2.222973D+00 MO Center= -2.2D-01, 6.3D-01, -1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.599233 8 N s 339 -6.054121 13 C s 170 5.128675 7 C px 378 4.467489 15 C s 136 4.443726 6 C s 142 3.804523 6 C py 141 -3.780213 6 C px 314 3.375370 12 C s 315 3.290375 12 C px 514 -2.972139 21 C s Vector 338 Occ=0.000000D+00 E= 2.231826D+00 MO Center= -5.9D-02, 8.8D-01, -3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.246309 2 N s 140 -4.405903 6 C s 378 -3.776636 15 C s 97 3.595446 4 C s 142 3.294313 6 C py 431 -3.206930 18 N s 198 3.063601 8 N s 311 2.918686 12 C px 485 2.689101 20 O s 170 2.619384 7 C px Vector 339 Occ=0.000000D+00 E= 2.249863D+00 MO Center= 3.4D-01, 5.2D-01, -2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.534953 13 C s 281 -5.096253 11 C s 136 4.782279 6 C s 167 4.300836 7 C py 427 3.601678 18 N s 39 3.450492 2 N s 312 3.255828 12 C py 138 3.100136 6 C py 194 -2.865738 8 N s 43 -2.782474 2 N s Vector 340 Occ=0.000000D+00 E= 2.267679D+00 MO Center= -1.3D+00, 1.7D-01, 1.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 6.552114 6 C s 43 -5.602307 2 N s 165 -4.979897 7 C s 194 -4.933548 8 N s 167 4.696227 7 C py 180 4.363042 7 C dxy 142 -4.322401 6 C py 138 4.284267 6 C py 170 -4.304698 7 C px 140 4.165802 6 C s Vector 341 Occ=0.000000D+00 E= 2.291581D+00 MO Center= -1.2D+00, 7.7D-01, -3.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 8.572346 6 C s 165 -7.471528 7 C s 167 5.078378 7 C py 427 5.024850 18 N s 339 4.844617 13 C s 310 -4.371516 12 C s 138 3.461219 6 C py 295 -2.647019 11 C dxx 378 -2.549062 15 C s 142 2.379556 6 C py Vector 342 Occ=0.000000D+00 E= 2.306932D+00 MO Center= -7.9D-02, -9.3D-01, 5.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 12.180463 13 C s 39 -8.498956 2 N s 310 -5.400151 12 C s 335 -4.116126 13 C s 194 3.801333 8 N s 58 3.780331 2 N dzz 35 3.350789 2 N s 56 3.129026 2 N dyy 378 -3.131413 15 C s 342 2.551388 13 C pz Vector 343 Occ=0.000000D+00 E= 2.307611D+00 MO Center= 2.8D-01, -9.5D-01, 7.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -9.087187 13 C s 39 8.684384 2 N s 312 -3.952055 12 C py 43 -3.186657 2 N s 151 3.005976 6 C dxy 180 2.824472 7 C dxy 431 2.698775 18 N s 53 -2.677729 2 N dxx 97 -2.661795 4 C s 382 2.649073 15 C s Vector 344 Occ=0.000000D+00 E= 2.346286D+00 MO Center= 1.5D-01, -1.0D+00, 5.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.319008 4 C s 39 -10.958170 2 N s 339 -4.619734 13 C s 93 -4.145302 4 C s 99 4.137042 4 C py 194 -4.155049 8 N s 314 -3.661961 12 C s 56 3.576681 2 N dyy 35 3.192743 2 N s 136 -3.045468 6 C s Vector 345 Occ=0.000000D+00 E= 2.411361D+00 MO Center= 2.3D+00, 9.6D-01, -4.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 8.513105 18 N s 485 6.695454 20 O s 310 -5.182447 12 C s 428 -4.716846 18 N px 489 -4.719594 20 O s 165 -4.298529 7 C s 382 -3.975975 15 C s 339 3.954084 13 C s 378 -3.915235 15 C s 136 3.811066 6 C s Vector 346 Occ=0.000000D+00 E= 2.506232D+00 MO Center= -1.9D+00, 8.5D-01, -1.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 6.785216 21 C s 314 -6.345325 12 C s 141 6.021144 6 C px 170 -5.568386 7 C px 223 -5.360174 9 O s 198 -5.106190 8 N s 252 -5.001598 10 O s 195 -3.977968 8 N px 169 3.629725 7 C s 102 3.531561 4 C px Vector 347 Occ=0.000000D+00 E= 2.530183D+00 MO Center= -4.8D-02, 2.4D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.570840 13 C s 281 -6.459363 11 C s 223 5.528126 9 O s 427 4.816698 18 N s 311 -4.693446 12 C px 68 4.428794 3 O s 136 4.127621 6 C s 518 3.800298 21 C s 165 -3.778482 7 C s 485 -3.680588 20 O s Vector 348 Occ=0.000000D+00 E= 2.547657D+00 MO Center= -2.5D-01, -6.3D-01, 5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.804478 4 C s 43 -6.846276 2 N s 68 -5.492627 3 O s 339 -5.512399 13 C s 10 -5.196464 1 O s 252 4.389096 10 O s 39 4.138863 2 N s 223 -3.846847 9 O s 197 3.666926 8 N pz 42 3.485510 2 N pz Vector 349 Occ=0.000000D+00 E= 2.555697D+00 MO Center= -2.1D-01, 1.1D+00, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 456 6.972459 19 O s 252 6.305782 10 O s 170 4.916267 7 C px 427 -4.799678 18 N s 429 -4.431033 18 N py 10 4.400922 1 O s 197 4.103612 8 N pz 198 3.655148 8 N s 458 -3.266821 19 O py 43 3.229975 2 N s Vector 350 Occ=0.000000D+00 E= 2.564423D+00 MO Center= 1.1D+00, -5.8D-01, 9.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.720454 1 O s 68 -5.906064 3 O s 41 -4.900055 2 N py 72 -4.885690 3 O s 314 -4.898944 12 C s 518 4.861547 21 C s 14 4.061679 1 O s 45 -3.603125 2 N py 456 -3.080679 19 O s 13 -3.049215 1 O pz Vector 351 Occ=0.000000D+00 E= 2.577310D+00 MO Center= 5.8D-01, 1.3D+00, 2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 456 9.756798 19 O s 429 -6.736698 18 N py 43 -6.535881 2 N s 427 -6.041467 18 N s 433 -5.869243 18 N py 316 5.838613 12 C py 140 5.183493 6 C s 281 -4.977524 11 C s 431 4.906959 18 N s 314 -4.693520 12 C s Vector 352 Occ=0.000000D+00 E= 2.614390D+00 MO Center= 1.7D+00, 7.1D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.268595 13 C s 431 5.058079 18 N s 10 4.658874 1 O s 427 4.547298 18 N s 14 3.683757 1 O s 102 3.620713 4 C px 314 -3.356236 12 C s 460 -3.125695 19 O s 281 -2.922971 11 C s 378 -2.929755 15 C s Vector 353 Occ=0.000000D+00 E= 2.629038D+00 MO Center= -2.8D+00, 1.0D+00, -4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 10.286306 8 N s 136 -4.434227 6 C s 252 4.430291 10 O s 170 4.360658 7 C px 227 -3.771688 9 O s 165 3.351158 7 C s 166 3.309947 7 C px 195 2.717353 8 N px 256 -2.611153 10 O s 223 2.586569 9 O s Vector 354 Occ=0.000000D+00 E= 2.661578D+00 MO Center= 6.4D-01, -1.3D+00, 1.2D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.609196 2 N s 339 -6.127854 13 C s 136 5.487947 6 C s 14 -5.266711 1 O s 97 5.207526 4 C s 382 -4.242276 15 C s 427 3.659993 18 N s 518 -3.492989 21 C s 72 -2.904940 3 O s 167 2.648420 7 C py Vector 355 Occ=0.000000D+00 E= 2.749249D+00 MO Center= -1.6D+00, -1.1D+00, 1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 5.835697 21 C s 43 -5.168339 2 N s 339 -4.998070 13 C s 281 -4.831720 11 C s 514 4.534626 21 C s 167 3.920091 7 C py 252 -3.634251 10 O s 140 -3.547493 6 C s 197 -3.224520 8 N pz 223 3.076076 9 O s Vector 356 Occ=0.000000D+00 E= 2.819309D+00 MO Center= -5.2D-01, -1.1D+00, -1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.763912 13 C s 165 -4.056296 7 C s 555 -3.378332 24 H s 382 -3.226082 15 C s 314 2.659308 12 C s 346 2.544761 13 C pz 98 -2.487617 4 C px 140 -2.467822 6 C s 316 -2.471283 12 C py 516 -2.383748 21 C py Vector 357 Occ=0.000000D+00 E= 2.853687D+00 MO Center= 9.1D-01, -7.6D-01, -3.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.943644 13 C s 97 -6.599175 4 C s 431 -6.373869 18 N s 378 -6.174895 15 C s 314 5.643722 12 C s 43 -5.446523 2 N s 14 4.717806 1 O s 382 3.924652 15 C s 489 3.596276 20 O s 45 -3.538561 2 N py Vector 358 Occ=0.000000D+00 E= 2.875808D+00 MO Center= 8.4D-01, -9.7D-01, 2.9D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.382341 4 C s 382 -4.134046 15 C s 68 -3.950082 3 O s 136 -3.840337 6 C s 10 3.413037 1 O s 399 -3.236460 16 H s 41 -3.200676 2 N py 281 3.017214 11 C s 314 2.891188 12 C s 381 2.871056 15 C pz Vector 359 Occ=0.000000D+00 E= 2.890946D+00 MO Center= -2.8D-01, -1.9D-01, -2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.408973 4 C s 136 -4.250211 6 C s 39 -4.143672 2 N s 518 -3.893796 21 C s 140 2.441323 6 C s 171 -2.306835 7 C py 339 2.147796 13 C s 98 -2.124693 4 C px 340 2.031759 13 C px 378 -2.014598 15 C s Vector 360 Occ=0.000000D+00 E= 2.913556D+00 MO Center= 5.0D-01, 5.1D-01, -5.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 6.854591 15 C s 339 4.180918 13 C s 97 3.960983 4 C s 136 -3.691367 6 C s 344 -3.586455 13 C px 343 -3.143725 13 C s 165 3.099661 7 C s 316 2.967822 12 C py 360 -2.517678 14 H s 281 -2.356157 11 C s Vector 361 Occ=0.000000D+00 E= 2.949754D+00 MO Center= -7.9D-01, -2.5D-01, -2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 5.103779 21 C s 97 4.211107 4 C s 198 3.675803 8 N s 314 -3.094823 12 C s 339 -3.060892 13 C s 256 -2.882382 10 O s 140 -2.695250 6 C s 142 2.670910 6 C py 14 -2.004232 1 O s 72 1.994821 3 O s Vector 362 Occ=0.000000D+00 E= 2.985850D+00 MO Center= 9.7D-01, -8.4D-02, -5.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.786629 12 C s 431 -8.612397 18 N s 382 -7.197693 15 C s 489 6.812770 20 O s 339 -5.689166 13 C s 343 5.276184 13 C s 43 -4.719874 2 N s 315 4.489614 12 C px 102 -4.269343 4 C px 485 -3.815700 20 O s Vector 363 Occ=0.000000D+00 E= 3.023266D+00 MO Center= -1.8D-01, -2.4D-01, -2.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.242430 13 C s 97 -5.586360 4 C s 227 -4.443713 9 O s 140 4.210723 6 C s 198 3.930014 8 N s 518 -3.370367 21 C s 43 2.968518 2 N s 489 -2.819932 20 O s 310 -2.776613 12 C s 142 -2.736830 6 C py Vector 364 Occ=0.000000D+00 E= 3.039812D+00 MO Center= -1.1D+00, -4.5D-01, -1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 7.448123 21 C s 140 -3.147169 6 C s 314 -2.965491 12 C s 545 2.712305 23 H s 198 -2.567345 8 N s 169 2.351614 7 C s 142 2.185311 6 C py 151 2.176532 6 C dxy 431 2.171828 18 N s 171 2.154447 7 C py Vector 365 Occ=0.000000D+00 E= 3.048799D+00 MO Center= 1.7D-01, -4.8D-01, -4.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.383353 4 C s 198 -3.433217 8 N s 378 -3.449951 15 C s 409 3.443002 17 H s 518 2.599746 21 C s 227 2.064457 9 O s 433 1.925585 18 N py 340 1.888129 13 C px 485 1.867548 20 O s 316 -1.850173 12 C py Vector 366 Occ=0.000000D+00 E= 3.066510D+00 MO Center= 1.5D+00, -3.0D-02, -5.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 489 -6.450178 20 O s 339 5.960360 13 C s 485 5.783876 20 O s 382 5.032496 15 C s 431 4.583129 18 N s 314 -3.903858 12 C s 97 3.088022 4 C s 315 -2.927474 12 C px 409 2.937982 17 H s 310 -2.785640 12 C s Vector 367 Occ=0.000000D+00 E= 3.105131D+00 MO Center= -1.5D+00, -7.7D-01, 1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.298435 9 O s 514 4.022189 21 C s 518 3.995585 21 C s 227 -3.852191 9 O s 72 3.419579 3 O s 140 -3.408759 6 C s 142 2.968690 6 C py 555 -2.868732 24 H s 535 -2.634464 22 H s 97 2.599725 4 C s Vector 368 Occ=0.000000D+00 E= 3.141369D+00 MO Center= 2.4D-01, -2.9D-01, -3.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 6.317287 18 N s 489 -5.185095 20 O s 485 4.488821 20 O s 97 4.227396 4 C s 43 -3.797159 2 N s 315 -2.928671 12 C px 223 2.867397 9 O s 382 2.871437 15 C s 227 -2.846647 9 O s 314 -2.479587 12 C s Vector 369 Occ=0.000000D+00 E= 3.150784D+00 MO Center= -5.9D-01, -2.1D-01, -2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.254601 2 N s 10 4.121956 1 O s 256 -3.797480 10 O s 14 -3.544380 1 O s 118 3.168665 5 H s 72 -2.934313 3 O s 99 2.803467 4 C py 339 2.521745 13 C s 314 -2.388847 12 C s 252 2.345173 10 O s Vector 370 Occ=0.000000D+00 E= 3.165956D+00 MO Center= -2.2D-01, 1.2D-01, -2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.603256 15 C s 165 3.782919 7 C s 489 -3.741767 20 O s 460 3.716879 19 O s 433 -3.601879 18 N py 485 3.589456 20 O s 97 -3.432838 4 C s 378 -3.362611 15 C s 14 3.259451 1 O s 518 -3.201169 21 C s Vector 371 Occ=0.000000D+00 E= 3.192402D+00 MO Center= 7.6D-02, -5.6D-01, 3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.084880 1 O s 10 -5.211163 1 O s 43 -5.040516 2 N s 518 4.036918 21 C s 431 3.780996 18 N s 136 3.027968 6 C s 256 -2.703713 10 O s 252 2.411670 10 O s 167 2.353663 7 C py 140 -2.297371 6 C s Vector 372 Occ=0.000000D+00 E= 3.195005D+00 MO Center= -4.6D-01, -6.2D-01, -4.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.593674 2 N s 72 -5.496307 3 O s 252 -5.432998 10 O s 314 -4.935663 12 C s 256 4.781791 10 O s 431 4.754911 18 N s 460 -4.094919 19 O s 102 4.068934 4 C px 198 -3.909370 8 N s 97 -3.544245 4 C s Vector 373 Occ=0.000000D+00 E= 3.218491D+00 MO Center= 5.2D-01, -1.7D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 460 6.359533 19 O s 256 4.582133 10 O s 431 -4.437529 18 N s 456 -4.184353 19 O s 252 -4.110090 10 O s 433 -3.525748 18 N py 14 2.703384 1 O s 518 -2.650437 21 C s 43 -2.312975 2 N s 201 2.320442 8 N pz Vector 374 Occ=0.000000D+00 E= 3.228715D+00 MO Center= -8.9D-01, 1.4D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 256 10.147067 10 O s 252 -8.845625 10 O s 72 7.560577 3 O s 227 -6.441872 9 O s 97 -5.707895 4 C s 43 -5.443606 2 N s 201 5.456171 8 N pz 339 4.880246 13 C s 68 -4.754582 3 O s 223 4.428673 9 O s Vector 375 Occ=0.000000D+00 E= 3.229587D+00 MO Center= 2.7D-01, -5.4D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.894511 3 O s 431 9.041633 18 N s 68 -7.909480 3 O s 14 -7.366222 1 O s 460 -7.391566 19 O s 45 5.572853 2 N py 456 5.399410 19 O s 223 -5.208634 9 O s 227 5.145775 9 O s 43 -4.653409 2 N s Vector 376 Occ=0.000000D+00 E= 3.236678D+00 MO Center= 7.5D-01, 9.2D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 460 13.454887 19 O s 431 -11.191911 18 N s 456 -9.810177 19 O s 433 -6.567193 18 N py 72 6.357960 3 O s 518 5.866663 21 C s 14 -4.607465 1 O s 10 4.490449 1 O s 68 -4.449170 3 O s 315 4.103124 12 C px Vector 377 Occ=0.000000D+00 E= 3.251488D+00 MO Center= -8.5D-02, -4.7D-01, -1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.487498 4 C s 136 -5.371676 6 C s 198 5.006680 8 N s 14 -4.786741 1 O s 227 -4.483714 9 O s 223 4.222530 9 O s 339 -4.210058 13 C s 72 3.597200 3 O s 10 3.539547 1 O s 68 -3.450618 3 O s Vector 378 Occ=0.000000D+00 E= 3.256834D+00 MO Center= -8.5D-01, -9.0D-01, 2.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.897294 6 C s 141 4.797101 6 C px 431 4.091764 18 N s 97 -3.711690 4 C s 252 3.575412 10 O s 314 -3.510623 12 C s 102 3.357795 4 C px 485 3.178828 20 O s 315 -3.059570 12 C px 43 -3.039095 2 N s Vector 379 Occ=0.000000D+00 E= 3.276262D+00 MO Center= -1.4D+00, 8.0D-03, 5.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 9.243312 9 O s 223 -7.477537 9 O s 43 -5.153507 2 N s 518 -4.552522 21 C s 201 -4.367651 8 N pz 198 -4.039898 8 N s 382 3.964338 15 C s 344 -3.300280 13 C px 256 -3.133989 10 O s 314 2.925337 12 C s Vector 380 Occ=0.000000D+00 E= 3.285442D+00 MO Center= -3.6D-01, -9.7D-01, -5.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.696592 2 N s 43 -5.527095 2 N s 68 -4.343810 3 O s 281 -3.614750 11 C s 72 3.175193 3 O s 136 3.011773 6 C s 339 -2.958828 13 C s 97 -2.721217 4 C s 104 2.528100 4 C pz 431 2.518203 18 N s Vector 381 Occ=0.000000D+00 E= 3.315471D+00 MO Center= -7.9D-01, -5.4D-01, -1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.772437 13 C s 97 -5.084921 4 C s 43 -3.605703 2 N s 198 -3.328631 8 N s 136 -2.939795 6 C s 72 2.848985 3 O s 223 -2.660493 9 O s 342 2.613338 13 C pz 10 2.272822 1 O s 68 -2.277904 3 O s Vector 382 Occ=0.000000D+00 E= 3.335599D+00 MO Center= -3.7D-01, -7.4D-02, -2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 6.681161 18 N s 514 6.625214 21 C s 339 -5.271378 13 C s 281 -4.947017 11 C s 97 4.649725 4 C s 518 4.539083 21 C s 314 -4.302999 12 C s 68 -3.350855 3 O s 140 -3.352588 6 C s 138 3.135814 6 C py Vector 383 Occ=0.000000D+00 E= 3.340790D+00 MO Center= -2.1D-01, -5.6D-02, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.333855 13 C s 281 -5.576179 11 C s 97 -5.240366 4 C s 460 -4.672484 19 O s 456 4.415686 19 O s 378 -4.322849 15 C s 427 4.072188 18 N s 382 -3.979291 15 C s 311 -3.725735 12 C px 433 3.503738 18 N py Vector 384 Occ=0.000000D+00 E= 3.356437D+00 MO Center= 6.5D-01, 4.6D-02, -2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.814813 11 C s 339 -5.392943 13 C s 456 -3.080078 19 O s 311 2.985435 12 C px 460 2.963570 19 O s 310 2.862757 12 C s 312 -2.758592 12 C py 14 2.515678 1 O s 378 -2.348926 15 C s 489 -2.127240 20 O s Vector 385 Occ=0.000000D+00 E= 3.372140D+00 MO Center= -5.3D-01, -7.9D-01, -9.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.878697 2 N s 339 6.816726 13 C s 378 -4.442158 15 C s 14 -4.219891 1 O s 165 3.798337 7 C s 342 3.689571 13 C pz 99 -3.625235 4 C py 10 3.504342 1 O s 281 -3.092911 11 C s 104 -3.067489 4 C pz Vector 386 Occ=0.000000D+00 E= 3.399056D+00 MO Center= 8.4D-01, -1.8D-01, -3.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.863324 11 C s 97 -3.660120 4 C s 43 3.348950 2 N s 68 2.860942 3 O s 485 2.741119 20 O s 341 -2.550896 13 C py 10 2.477861 1 O s 378 -2.487444 15 C s 136 -2.257976 6 C s 312 -2.229651 12 C py Vector 387 Occ=0.000000D+00 E= 3.408535D+00 MO Center= 5.4D-01, -1.5D-01, -3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.912462 13 C s 485 5.822804 20 O s 378 -5.531515 15 C s 281 -4.262786 11 C s 431 3.552494 18 N s 489 -3.512967 20 O s 518 3.308490 21 C s 141 2.508491 6 C px 10 -2.355378 1 O s 286 2.234718 11 C px Vector 388 Occ=0.000000D+00 E= 3.419987D+00 MO Center= 5.0D-01, -3.0D-01, -3.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.145685 2 N s 485 3.967617 20 O s 310 3.589681 12 C s 165 3.479470 7 C s 427 -3.472876 18 N s 311 3.135602 12 C px 339 -3.124504 13 C s 340 -2.995785 13 C px 360 -2.965163 14 H s 342 -2.529689 13 C pz Vector 389 Occ=0.000000D+00 E= 3.425824D+00 MO Center= 1.4D-01, -2.2D-01, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.133174 7 C s 138 -4.146464 6 C py 43 4.076202 2 N s 136 -4.053417 6 C s 427 -3.602234 18 N s 314 -3.437921 12 C s 485 3.339383 20 O s 167 -3.073037 7 C py 433 -3.021976 18 N py 281 2.897715 11 C s Vector 390 Occ=0.000000D+00 E= 3.456353D+00 MO Center= -1.2D-01, -5.6D-01, -1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.539540 4 C s 514 -5.659804 21 C s 339 -5.490916 13 C s 99 4.905991 4 C py 118 4.547688 5 H s 93 -4.306967 4 C s 342 -3.948466 13 C pz 138 -3.735244 6 C py 100 3.194671 4 C pz 114 -3.067819 4 C dyy Vector 391 Occ=0.000000D+00 E= 3.466820D+00 MO Center= -2.1D-01, -6.2D-01, -2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.666663 11 C s 100 3.780636 4 C pz 382 3.730563 15 C s 43 -3.584075 2 N s 39 -3.071612 2 N s 118 3.018449 5 H s 311 2.978180 12 C px 97 2.530971 4 C s 514 2.438343 21 C s 341 -2.399371 13 C py Vector 392 Occ=0.000000D+00 E= 3.499187D+00 MO Center= 1.3D-01, -3.2D-01, -2.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 8.411393 13 C s 518 5.788897 21 C s 43 -5.076273 2 N s 311 -4.611565 12 C px 514 4.464313 21 C s 141 4.250353 6 C px 97 -4.178778 4 C s 137 4.166867 6 C px 485 -4.110027 20 O s 427 3.565372 18 N s Vector 393 Occ=0.000000D+00 E= 3.507400D+00 MO Center= -7.2D-01, -8.4D-01, -4.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 8.624260 13 C s 97 -7.041645 4 C s 136 6.543574 6 C s 165 -6.143249 7 C s 167 4.574725 7 C py 138 4.545034 6 C py 514 4.073293 21 C s 43 3.368508 2 N s 99 -3.335257 4 C py 137 3.101036 6 C px Vector 394 Occ=0.000000D+00 E= 3.513497D+00 MO Center= 2.9D-01, -1.9D-01, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 -4.144447 21 C s 314 4.106846 12 C s 136 3.394899 6 C s 99 -3.163564 4 C py 281 3.109899 11 C s 339 2.693411 13 C s 14 -2.675723 1 O s 141 -2.626466 6 C px 165 -2.504481 7 C s 103 -2.424754 4 C py Vector 395 Occ=0.000000D+00 E= 3.546208D+00 MO Center= 4.5D-01, 1.0D-01, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.420485 11 C s 360 3.958535 14 H s 431 -3.874265 18 N s 378 -3.808303 15 C s 342 3.364870 13 C pz 97 -3.196149 4 C s 314 3.202830 12 C s 310 -2.967326 12 C s 311 2.813089 12 C px 14 2.513103 1 O s Vector 396 Occ=0.000000D+00 E= 3.550691D+00 MO Center= -3.8D-01, -3.7D-01, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 514 8.409566 21 C s 518 8.142632 21 C s 165 -6.935317 7 C s 140 -5.932802 6 C s 138 5.883575 6 C py 142 4.483866 6 C py 281 4.166687 11 C s 137 3.134418 6 C px 102 -2.827866 4 C px 515 2.802696 21 C px Vector 397 Occ=0.000000D+00 E= 3.573885D+00 MO Center= -1.2D-01, -2.8D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.349288 4 C s 137 -3.529299 6 C px 39 -3.356249 2 N s 99 3.159095 4 C py 281 -3.140333 11 C s 43 2.743191 2 N s 514 -2.550479 21 C s 93 -1.935502 4 C s 118 1.758908 5 H s 427 1.584975 18 N s Vector 398 Occ=0.000000D+00 E= 3.589293D+00 MO Center= 2.3D-01, 4.3D-02, -3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.405044 11 C s 518 -4.952524 21 C s 140 4.291808 6 C s 142 -4.064112 6 C py 310 -4.077112 12 C s 166 -3.297336 7 C px 378 2.965089 15 C s 315 -2.515466 12 C px 431 2.496156 18 N s 170 -2.481420 7 C px Vector 399 Occ=0.000000D+00 E= 3.592434D+00 MO Center= -1.8D-01, -6.9D-01, -1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 514 4.958071 21 C s 137 4.182221 6 C px 97 -3.614494 4 C s 165 3.097518 7 C s 310 2.859897 12 C s 518 2.792460 21 C s 431 -2.499517 18 N s 456 -2.173612 19 O s 142 2.140234 6 C py 98 2.076097 4 C px Vector 400 Occ=0.000000D+00 E= 3.613612D+00 MO Center= 6.1D-01, -2.2D-01, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.308650 4 C s 136 -5.813332 6 C s 140 4.215011 6 C s 339 -3.652455 13 C s 141 3.589820 6 C px 378 3.507319 15 C s 165 2.861600 7 C s 344 2.849065 13 C px 489 -2.833865 20 O s 99 2.817404 4 C py Vector 401 Occ=0.000000D+00 E= 3.623128D+00 MO Center= -6.2D-02, 1.8D-01, -2.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 8.323545 13 C s 97 -5.748911 4 C s 281 5.255816 11 C s 310 -4.388981 12 C s 340 -3.690036 13 C px 427 -2.334462 18 N s 10 2.256578 1 O s 360 -2.172510 14 H s 283 -2.159718 11 C py 311 2.065238 12 C px Vector 402 Occ=0.000000D+00 E= 3.631879D+00 MO Center= -6.9D-01, -1.1D+00, -5.0D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.373465 12 C s 97 -4.083506 4 C s 518 -4.059636 21 C s 102 -3.875452 4 C px 339 3.349292 13 C s 345 -2.865970 13 C py 431 -2.810194 18 N s 310 -2.568284 12 C s 39 2.483127 2 N s 104 2.418127 4 C pz Vector 403 Occ=0.000000D+00 E= 3.643267D+00 MO Center= -1.6D-01, -9.4D-02, -2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.820024 4 C s 314 5.204412 12 C s 382 -4.955891 15 C s 310 -4.420887 12 C s 514 -3.463288 21 C s 518 -3.476248 21 C s 39 -3.061243 2 N s 137 -3.006041 6 C px 165 3.013269 7 C s 281 -2.706517 11 C s Vector 404 Occ=0.000000D+00 E= 3.652096D+00 MO Center= 1.5D-01, -4.0D-01, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.433899 12 C s 514 3.206642 21 C s 281 -2.882001 11 C s 339 -2.089676 13 C s 138 2.012154 6 C py 140 -2.004665 6 C s 518 2.007121 21 C s 344 -1.968845 13 C px 399 1.928068 16 H s 113 1.815119 4 C dxz Vector 405 Occ=0.000000D+00 E= 3.665205D+00 MO Center= 4.1D-01, 3.3D-01, -3.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 12.603204 13 C s 281 8.813449 11 C s 310 -8.390685 12 C s 165 -5.509052 7 C s 518 4.437371 21 C s 97 -4.068531 4 C s 166 -3.754014 7 C px 283 -3.496476 11 C py 312 3.494957 12 C py 335 -2.996142 13 C s Vector 406 Occ=0.000000D+00 E= 3.670579D+00 MO Center= -7.2D-01, -6.0D-01, -8.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 4.275732 6 C s 97 -3.184558 4 C s 555 2.442624 24 H s 138 2.419012 6 C py 311 2.320774 12 C px 167 2.265021 7 C py 409 2.197498 17 H s 282 2.156605 11 C px 545 -2.053780 23 H s 514 1.948455 21 C s Vector 407 Occ=0.000000D+00 E= 3.704372D+00 MO Center= -2.8D-02, -3.9D-01, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 5.651049 6 C s 431 -3.581414 18 N s 382 3.147843 15 C s 489 3.048495 20 O s 310 3.032375 12 C s 165 -2.544373 7 C s 286 -2.199629 11 C px 432 -1.948016 18 N px 485 -1.883488 20 O s 315 1.854874 12 C px Vector 408 Occ=0.000000D+00 E= 3.711320D+00 MO Center= -2.2D-01, 1.5D-01, -2.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.718967 4 C s 136 -4.162985 6 C s 167 -3.156274 7 C py 382 -2.829755 15 C s 282 -2.580542 11 C px 165 2.213271 7 C s 99 2.199903 4 C py 281 -2.181909 11 C s 138 -2.168878 6 C py 339 -2.075806 13 C s Vector 409 Occ=0.000000D+00 E= 3.723606D+00 MO Center= 3.1D-01, 2.2D-02, -4.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.138742 7 C s 136 -6.099915 6 C s 97 4.273846 4 C s 138 -3.473156 6 C py 339 -3.175200 13 C s 167 -2.685830 7 C py 93 -2.545709 4 C s 43 -2.493146 2 N s 281 -2.480175 11 C s 118 2.367695 5 H s Vector 410 Occ=0.000000D+00 E= 3.739558D+00 MO Center= 8.4D-01, -2.5D-01, -4.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 9.900282 6 C s 489 -6.082005 20 O s 431 5.942852 18 N s 378 5.888725 15 C s 165 -4.851412 7 C s 97 -4.386084 4 C s 339 -4.137435 13 C s 43 -3.684689 2 N s 315 -3.602567 12 C px 314 -3.526183 12 C s Vector 411 Occ=0.000000D+00 E= 3.746716D+00 MO Center= 8.9D-01, -3.0D-01, -4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.268018 15 C s 518 -2.188938 21 C s 102 -1.987130 4 C px 346 1.719105 13 C pz 314 1.640026 12 C s 282 -1.563944 11 C px 393 -1.547799 15 C dxy 165 -1.517304 7 C s 141 -1.429124 6 C px 97 -1.353468 4 C s Vector 412 Occ=0.000000D+00 E= 3.758340D+00 MO Center= 3.5D-01, -3.0D-01, -3.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 12.283390 13 C s 431 -4.738196 18 N s 378 -4.295194 15 C s 314 3.982715 12 C s 97 -3.892143 4 C s 489 3.820570 20 O s 102 -3.545594 4 C px 140 -3.393302 6 C s 311 -3.333353 12 C px 342 3.159020 13 C pz Vector 413 Occ=0.000000D+00 E= 3.771804D+00 MO Center= -2.6D-01, -6.6D-01, -6.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 -5.739565 15 C s 138 5.243107 6 C py 339 4.983334 13 C s 198 -4.593619 8 N s 518 3.656321 21 C s 281 -3.219920 11 C s 167 3.050846 7 C py 342 2.878623 13 C pz 165 -2.851768 7 C s 98 -2.682151 4 C px Vector 414 Occ=0.000000D+00 E= 3.791627D+00 MO Center= 4.0D-02, -4.0D-01, -1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 -6.016697 6 C s 97 5.883519 4 C s 339 -4.262667 13 C s 141 3.043854 6 C px 342 -2.458732 13 C pz 170 -2.444176 7 C px 102 2.239135 4 C px 489 2.184182 20 O s 314 -2.053739 12 C s 514 -1.915102 21 C s Vector 415 Occ=0.000000D+00 E= 3.802990D+00 MO Center= 2.7D-01, -3.3D-01, -3.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.734414 2 N s 339 -4.219183 13 C s 97 4.186243 4 C s 382 -2.850389 15 C s 344 2.597660 13 C px 142 2.186868 6 C py 427 -2.099641 18 N s 314 -2.026952 12 C s 153 -1.991423 6 C dyy 342 -1.815189 13 C pz Vector 416 Occ=0.000000D+00 E= 3.820796D+00 MO Center= -4.0D-01, -6.6D-01, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.453205 4 C s 137 -4.679854 6 C px 514 -3.037438 21 C s 136 -2.749519 6 C s 39 -2.451437 2 N s 166 2.318944 7 C px 100 2.121803 4 C pz 43 -1.977388 2 N s 98 -1.726040 4 C px 112 -1.723881 4 C dxy Vector 417 Occ=0.000000D+00 E= 3.841093D+00 MO Center= 1.5D-01, -5.7D-01, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.667461 4 C s 382 -3.051040 15 C s 342 -2.678129 13 C pz 137 -2.231592 6 C px 339 -2.058246 13 C s 141 2.039005 6 C px 325 -1.809329 12 C dxy 489 1.787921 20 O s 153 1.719497 6 C dyy 360 -1.533547 14 H s Vector 418 Occ=0.000000D+00 E= 3.850683D+00 MO Center= 5.4D-01, -3.9D-01, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.933893 8 N s 97 3.486979 4 C s 514 -3.179235 21 C s 339 -2.904224 13 C s 382 -2.554230 15 C s 518 -2.552283 21 C s 43 -2.512093 2 N s 140 2.416181 6 C s 431 2.328561 18 N s 150 1.978137 6 C dxx Vector 419 Occ=0.000000D+00 E= 3.868852D+00 MO Center= 4.4D-01, 5.9D-03, -4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.335495 4 C s 310 -5.039334 12 C s 518 -4.017577 21 C s 93 -3.672345 4 C s 137 -3.618532 6 C px 312 2.753293 12 C py 140 2.637354 6 C s 111 -2.601001 4 C dxx 99 2.560143 4 C py 514 -2.561741 21 C s Vector 420 Occ=0.000000D+00 E= 3.878344D+00 MO Center= -3.6D-01, -9.5D-01, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.980044 7 C s 97 -3.556355 4 C s 431 3.540962 18 N s 382 3.309184 15 C s 514 -3.108181 21 C s 167 -3.090674 7 C py 138 -3.059221 6 C py 180 -2.567849 7 C dxy 360 -2.523271 14 H s 141 2.429146 6 C px Vector 421 Occ=0.000000D+00 E= 3.896460D+00 MO Center= -9.7D-01, -1.3D+00, 1.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.011779 4 C s 136 -3.506492 6 C s 339 -3.338507 13 C s 382 -2.686624 15 C s 138 2.653081 6 C py 281 -2.625164 11 C s 43 2.494682 2 N s 137 -2.274371 6 C px 141 -1.964613 6 C px 335 1.878947 13 C s Vector 422 Occ=0.000000D+00 E= 3.941986D+00 MO Center= 1.9D-01, -5.9D-02, -3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.292473 13 C s 310 -4.255525 12 C s 165 -3.844769 7 C s 335 -3.442085 13 C s 136 3.007870 6 C s 429 -2.459183 18 N py 314 -2.383369 12 C s 182 2.339883 7 C dyy 316 2.329393 12 C py 356 -2.336426 13 C dyy Vector 423 Occ=0.000000D+00 E= 3.952280D+00 MO Center= -7.9D-01, -1.1D+00, 3.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.357197 6 C s 43 3.258897 2 N s 97 -3.230510 4 C s 339 2.808332 13 C s 165 -2.594567 7 C s 378 -2.274075 15 C s 93 2.174081 4 C s 431 -2.159912 18 N s 116 1.955903 4 C dzz 346 1.914701 13 C pz Vector 424 Occ=0.000000D+00 E= 3.961098D+00 MO Center= -3.5D-01, -4.2D-01, -2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.998616 4 C s 339 -4.953522 13 C s 281 4.143128 11 C s 518 -3.612719 21 C s 136 3.466110 6 C s 93 -2.979993 4 C s 165 -2.897900 7 C s 382 -2.426761 15 C s 344 2.282307 13 C px 514 -2.213539 21 C s Vector 425 Occ=0.000000D+00 E= 3.988928D+00 MO Center= 2.7D-02, -8.1D-01, -9.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.512849 13 C s 167 -4.884507 7 C py 281 4.748942 11 C s 136 -4.630473 6 C s 97 -4.584775 4 C s 310 -4.341300 12 C s 518 3.384841 21 C s 140 -2.982089 6 C s 138 -2.822013 6 C py 118 -2.714299 5 H s Vector 426 Occ=0.000000D+00 E= 4.006309D+00 MO Center= 1.2D+00, -9.3D-01, -4.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -3.202034 11 C s 136 3.016202 6 C s 167 2.864897 7 C py 97 2.229906 4 C s 339 -2.075125 13 C s 138 2.021754 6 C py 165 -1.944027 7 C s 335 1.756626 13 C s 182 -1.485268 7 C dyy 151 -1.440232 6 C dxy Vector 427 Occ=0.000000D+00 E= 4.030362D+00 MO Center= -4.0D-01, -9.6D-01, -3.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.290041 6 C s 378 2.708720 15 C s 102 2.556270 4 C px 340 -2.536143 13 C px 342 -2.306457 13 C pz 316 2.286585 12 C py 339 -2.297987 13 C s 97 2.126576 4 C s 346 -2.038013 13 C pz 360 -2.009312 14 H s Vector 428 Occ=0.000000D+00 E= 4.050925D+00 MO Center= -9.1D-01, -7.7D-01, -2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.402452 6 C py 165 -3.041652 7 C s 167 2.936000 7 C py 339 -2.743659 13 C s 98 -2.661585 4 C px 140 -2.175686 6 C s 136 2.018255 6 C s 142 1.990317 6 C py 341 -1.762359 13 C py 143 -1.730844 6 C pz Vector 429 Occ=0.000000D+00 E= 4.052674D+00 MO Center= 4.3D-01, -2.9D-01, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 4.006452 12 C dxy 165 3.809784 7 C s 281 -3.624753 11 C s 277 3.374479 11 C s 136 -3.226699 6 C s 314 -2.933544 12 C s 295 2.860034 11 C dxx 324 -2.562449 12 C dxx 102 2.427367 4 C px 382 2.234424 15 C s Vector 430 Occ=0.000000D+00 E= 4.075150D+00 MO Center= 6.6D-01, -8.5D-01, -3.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 5.427172 21 C s 310 5.315674 12 C s 281 -4.217161 11 C s 339 -2.873410 13 C s 314 -2.491090 12 C s 138 2.166470 6 C py 140 -2.092846 6 C s 97 1.817965 4 C s 118 1.794914 5 H s 169 1.799788 7 C s Vector 431 Occ=0.000000D+00 E= 4.079754D+00 MO Center= -7.0D-01, -1.4D+00, -2.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.530144 6 C py 43 3.261748 2 N s 339 2.880158 13 C s 151 -2.427056 6 C dxy 97 2.007189 4 C s 167 1.928273 7 C py 281 -1.890770 11 C s 382 1.736236 15 C s 514 1.627560 21 C s 310 -1.557227 12 C s Vector 432 Occ=0.000000D+00 E= 4.111874D+00 MO Center= 6.8D-02, -1.1D+00, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 5.307021 6 C s 518 3.910439 21 C s 97 -3.644039 4 C s 339 3.634831 13 C s 165 -2.767661 7 C s 43 -2.432438 2 N s 100 2.321949 4 C pz 151 2.321906 6 C dxy 118 2.160005 5 H s 10 -1.842132 1 O s Vector 433 Occ=0.000000D+00 E= 4.138182D+00 MO Center= -2.3D-01, -1.4D+00, -9.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.264401 2 N s 314 -3.237582 12 C s 339 -2.747244 13 C s 382 -2.667255 15 C s 378 -2.513293 15 C s 310 2.402603 12 C s 165 2.244084 7 C s 518 2.107597 21 C s 281 -1.899678 11 C s 72 -1.810117 3 O s Vector 434 Occ=0.000000D+00 E= 4.159500D+00 MO Center= -4.3D-01, -9.0D-01, -2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.724965 13 C s 165 4.359597 7 C s 281 -3.491965 11 C s 518 -2.902693 21 C s 142 -2.872329 6 C py 140 2.784670 6 C s 311 -2.743839 12 C px 136 -2.594830 6 C s 198 -2.354217 8 N s 312 2.314569 12 C py Vector 435 Occ=0.000000D+00 E= 4.164907D+00 MO Center= -1.7D-01, -3.1D-01, -4.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.045629 7 C s 518 -7.386145 21 C s 382 3.967285 15 C s 281 -3.779679 11 C s 140 3.720797 6 C s 136 -3.365472 6 C s 142 -3.285327 6 C py 325 -2.547171 12 C dxy 169 -2.419101 7 C s 315 -2.371427 12 C px Vector 436 Occ=0.000000D+00 E= 4.175316D+00 MO Center= -1.0D-02, -9.1D-01, -3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.301350 2 N s 97 -4.226181 4 C s 136 3.818264 6 C s 339 3.639150 13 C s 382 -3.290498 15 C s 142 2.795666 6 C py 165 -2.704502 7 C s 72 -2.322000 3 O s 341 2.318660 13 C py 104 -2.284850 4 C pz Vector 437 Occ=0.000000D+00 E= 4.195227D+00 MO Center= -4.3D-01, -1.6D+00, 2.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.487592 4 C s 39 -5.234601 2 N s 136 -3.478307 6 C s 137 -2.593563 6 C px 93 -2.150443 4 C s 378 2.082453 15 C s 140 2.012954 6 C s 151 -1.712162 6 C dxy 514 -1.688619 21 C s 102 1.647102 4 C px Vector 438 Occ=0.000000D+00 E= 4.211906D+00 MO Center= -1.2D+00, -1.4D+00, 2.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 2.894867 13 C s 151 -2.403544 6 C dxy 310 -2.414531 12 C s 39 -2.045409 2 N s 180 -2.038090 7 C dxy 138 -1.993070 6 C py 100 1.963231 4 C pz 140 1.793664 6 C s 382 -1.800394 15 C s 99 -1.753726 4 C py Vector 439 Occ=0.000000D+00 E= 4.235683D+00 MO Center= 2.4D-01, -7.8D-01, -5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.316811 12 C s 339 -8.294299 13 C s 43 4.995378 2 N s 281 -2.938099 11 C s 340 2.607872 13 C px 100 -2.422163 4 C pz 165 2.309941 7 C s 39 2.234307 2 N s 382 -2.175562 15 C s 142 2.021503 6 C py Vector 440 Occ=0.000000D+00 E= 4.258706D+00 MO Center= 1.6D+00, -5.7D-01, -9.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 10.693543 13 C s 378 -5.521350 15 C s 39 -3.981462 2 N s 335 -2.752591 13 C s 165 2.463909 7 C s 518 -2.206517 21 C s 312 1.968050 12 C py 342 1.953599 13 C pz 314 1.921143 12 C s 281 -1.874077 11 C s Vector 441 Occ=0.000000D+00 E= 4.266827D+00 MO Center= 3.8D-01, -3.7D-01, -6.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.294157 12 C s 339 -5.072138 13 C s 427 -4.414075 18 N s 311 3.244110 12 C px 378 3.227880 15 C s 136 -2.565071 6 C s 97 2.509696 4 C s 340 -2.291445 13 C px 102 2.233679 4 C px 180 -2.177895 7 C dxy Vector 442 Occ=0.000000D+00 E= 4.293089D+00 MO Center= -2.7D-01, -5.6D-01, -3.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.246253 4 C s 136 -5.209663 6 C s 165 4.504275 7 C s 382 4.096706 15 C s 99 3.997233 4 C py 514 -3.237588 21 C s 138 -2.914694 6 C py 137 -2.876803 6 C px 431 2.549266 18 N s 339 -2.533374 13 C s Vector 443 Occ=0.000000D+00 E= 4.301944D+00 MO Center= -1.5D+00, -8.6D-01, -2.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 5.818566 6 C s 518 -4.607147 21 C s 167 2.661509 7 C py 514 -2.666234 21 C s 97 -2.528706 4 C s 98 2.320080 4 C px 140 2.328151 6 C s 39 2.175381 2 N s 314 2.021312 12 C s 339 -1.888733 13 C s Vector 444 Occ=0.000000D+00 E= 4.337605D+00 MO Center= 3.0D-01, -3.3D-01, -3.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.185788 4 C s 136 -4.582163 6 C s 378 -3.778230 15 C s 518 2.672380 21 C s 382 -2.434398 15 C s 137 -2.303979 6 C px 180 -2.160681 7 C dxy 379 1.703846 15 C px 489 1.707010 20 O s 339 -1.694268 13 C s Vector 445 Occ=0.000000D+00 E= 4.359987D+00 MO Center= 3.1D-01, -8.6D-01, -7.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -4.376484 13 C s 98 4.339611 4 C px 340 -3.767087 13 C px 378 3.206268 15 C s 137 2.884927 6 C px 136 2.664431 6 C s 281 2.491966 11 C s 382 2.327847 15 C s 39 2.222704 2 N s 97 -2.041741 4 C s Vector 446 Occ=0.000000D+00 E= 4.384318D+00 MO Center= -9.4D-01, 1.6D-01, -3.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.474901 7 C s 151 -3.200006 6 C dxy 97 3.066642 4 C s 136 -3.028965 6 C s 514 -2.815555 21 C s 43 2.677332 2 N s 180 -2.667253 7 C dxy 137 -2.456144 6 C px 382 -2.217843 15 C s 99 2.122454 4 C py Vector 447 Occ=0.000000D+00 E= 4.410148D+00 MO Center= 3.3D-01, -2.3D-01, -8.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.936060 13 C px 339 -4.018858 13 C s 97 3.823923 4 C s 281 -3.199254 11 C s 382 2.639941 15 C s 180 -2.063637 7 C dxy 166 1.984736 7 C px 311 -1.944288 12 C px 198 1.742434 8 N s 170 1.733389 7 C px Vector 448 Occ=0.000000D+00 E= 4.429171D+00 MO Center= 2.9D-01, -1.3D+00, 5.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.746345 6 C s 43 -4.266104 2 N s 14 3.138328 1 O s 142 -3.108659 6 C py 316 3.070546 12 C py 141 2.955014 6 C px 102 2.712566 4 C px 314 -2.619447 12 C s 518 -2.563824 21 C s 310 2.541696 12 C s Vector 449 Occ=0.000000D+00 E= 4.450311D+00 MO Center= -8.6D-02, -1.1D+00, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 8.161700 6 C s 97 -4.394009 4 C s 99 -3.349260 4 C py 165 -3.154929 7 C s 431 2.581215 18 N s 138 2.568371 6 C py 167 2.443765 7 C py 518 2.377804 21 C s 43 1.953536 2 N s 151 1.908889 6 C dxy Vector 450 Occ=0.000000D+00 E= 4.518037D+00 MO Center= 5.8D-01, -2.0D-01, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.690909 2 N s 281 -4.442659 11 C s 97 4.151724 4 C s 382 4.158486 15 C s 310 3.115612 12 C s 151 -2.545970 6 C dxy 140 -2.523290 6 C s 339 -2.388108 13 C s 378 2.045414 15 C s 102 -1.885777 4 C px Vector 451 Occ=0.000000D+00 E= 4.602098D+00 MO Center= 2.3D-01, -8.7D-01, 3.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.980542 2 N s 382 -3.564248 15 C s 136 -2.966354 6 C s 281 2.891307 11 C s 102 -2.236493 4 C px 314 2.199536 12 C s 316 -2.171560 12 C py 142 2.031204 6 C py 140 -1.920494 6 C s 141 -1.896058 6 C px Vector 452 Occ=0.000000D+00 E= 4.654498D+00 MO Center= -1.1D+00, 4.0D-01, -3.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.350939 13 C s 382 -5.175922 15 C s 281 -2.554600 11 C s 198 -2.510787 8 N s 378 -2.405909 15 C s 310 -2.316249 12 C s 518 2.126303 21 C s 344 1.656127 13 C px 312 1.621193 12 C py 141 1.577701 6 C px Vector 453 Occ=0.000000D+00 E= 4.732476D+00 MO Center= 9.8D-01, 7.1D-01, -2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 2.982441 13 C s 431 2.736982 18 N s 427 -2.397577 18 N s 324 2.251413 12 C dxx 306 2.069679 12 C s 460 -1.980778 19 O s 151 -1.653063 6 C dxy 378 -1.319588 15 C s 308 1.278064 12 C py 312 1.263733 12 C py Vector 454 Occ=0.000000D+00 E= 4.761849D+00 MO Center= 5.6D-01, -2.1D-01, -3.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.643010 15 C s 518 -2.951131 21 C s 194 -2.905365 8 N s 170 -2.829155 7 C px 339 -2.438198 13 C s 314 2.294696 12 C s 198 -1.675572 8 N s 344 -1.668075 13 C px 514 -1.662584 21 C s 142 -1.506548 6 C py Vector 455 Occ=0.000000D+00 E= 4.807401D+00 MO Center= -7.7D-01, -4.7D-02, -1.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 2.086765 21 C s 151 -1.721314 6 C dxy 39 1.557992 2 N s 427 1.416001 18 N s 314 -1.247060 12 C s 510 1.217951 21 C s 136 0.982966 6 C s 133 0.941861 6 C px 97 -0.927297 4 C s 316 0.922434 12 C py Vector 456 Occ=0.000000D+00 E= 4.829509D+00 MO Center= -9.7D-01, 3.4D-01, -1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.872105 8 N s 166 3.047348 7 C px 136 -2.906800 6 C s 97 2.887282 4 C s 137 -2.644497 6 C px 39 -1.984561 2 N s 339 1.900459 13 C s 98 -1.741314 4 C px 281 -1.647462 11 C s 378 -1.603226 15 C s Vector 457 Occ=0.000000D+00 E= 4.836231D+00 MO Center= 6.2D-01, 1.1D+00, -2.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.536133 13 C s 136 2.724521 6 C s 194 -1.905021 8 N s 165 -1.855594 7 C s 166 -1.863586 7 C px 378 -1.586959 15 C s 310 -1.449619 12 C s 437 -1.351532 18 N dxz 314 1.324060 12 C s 137 1.316433 6 C px Vector 458 Occ=0.000000D+00 E= 4.869317D+00 MO Center= 1.4D-01, -6.8D-01, 4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.107734 13 C s 310 -2.687190 12 C s 314 2.615434 12 C s 382 -2.347026 15 C s 378 -1.622864 15 C s 194 1.573767 8 N s 316 -1.579909 12 C py 344 1.540159 13 C px 518 -1.546168 21 C s 102 -1.522746 4 C px Vector 459 Occ=0.000000D+00 E= 4.893261D+00 MO Center= 3.3D-01, -4.8D-02, -1.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.112463 2 N s 339 -2.768748 13 C s 180 2.423734 7 C dxy 151 2.229186 6 C dxy 427 -2.182212 18 N s 314 2.105172 12 C s 310 1.910727 12 C s 102 -1.899532 4 C px 518 -1.752537 21 C s 514 1.557118 21 C s Vector 460 Occ=0.000000D+00 E= 4.915632D+00 MO Center= 3.2D-01, -1.4D+00, 7.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 4.528790 6 C s 97 -3.719237 4 C s 39 3.434684 2 N s 151 2.277911 6 C dxy 137 2.164783 6 C px 339 -2.036293 13 C s 281 1.834403 11 C s 165 -1.769741 7 C s 514 1.644848 21 C s 431 1.399367 18 N s Vector 461 Occ=0.000000D+00 E= 4.925003D+00 MO Center= -1.0D+00, 9.2D-01, -3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.135455 11 C s 167 -3.739740 7 C py 339 -3.420531 13 C s 138 -3.376251 6 C py 136 -3.173287 6 C s 378 2.139601 15 C s 165 2.064933 7 C s 382 2.038725 15 C s 518 -1.809480 21 C s 97 1.566497 4 C s Vector 462 Occ=0.000000D+00 E= 4.938617D+00 MO Center= 9.0D-02, -4.9D-01, -7.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.383631 13 C s 97 -3.802909 4 C s 382 -2.872354 15 C s 518 2.872873 21 C s 431 -2.203981 18 N s 378 -2.106193 15 C s 103 -1.824273 4 C py 281 1.670578 11 C s 99 -1.640693 4 C py 167 -1.640702 7 C py Vector 463 Occ=0.000000D+00 E= 4.947866D+00 MO Center= -6.1D-01, 6.6D-01, -2.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 5.038848 6 C s 281 -4.050653 11 C s 165 -2.429940 7 C s 167 2.266393 7 C py 140 -2.058629 6 C s 339 -1.984427 13 C s 97 -1.945422 4 C s 142 1.946357 6 C py 138 1.711290 6 C py 427 1.696375 18 N s Vector 464 Occ=0.000000D+00 E= 4.973526D+00 MO Center= -2.2D+00, 9.9D-01, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.400134 15 C s 227 2.765488 9 O s 344 -2.336057 13 C px 201 -2.301498 8 N pz 256 -2.161649 10 O s 172 2.113092 7 C pz 140 -2.072569 6 C s 97 2.038616 4 C s 141 -1.901064 6 C px 102 -1.515765 4 C px Vector 465 Occ=0.000000D+00 E= 4.982421D+00 MO Center= 1.3D+00, 7.2D-01, -1.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 3.333990 18 N s 315 -2.040307 12 C px 382 2.018509 15 C s 460 -1.823661 19 O s 317 -1.262410 12 C pz 172 1.219859 7 C pz 201 -1.176462 8 N pz 227 1.086136 9 O s 256 -1.089147 10 O s 385 1.081061 15 C pz Vector 466 Occ=0.000000D+00 E= 4.997149D+00 MO Center= 5.2D-01, -4.8D-01, 6.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.023553 4 C s 72 2.938951 3 O s 382 2.923192 15 C s 14 -2.453322 1 O s 39 2.241136 2 N s 45 2.138805 2 N py 102 2.085565 4 C px 136 2.028298 6 C s 43 -2.016833 2 N s 310 1.893869 12 C s Vector 467 Occ=0.000000D+00 E= 5.006374D+00 MO Center= -1.9D-01, 1.3D+00, -5.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 4.003753 21 C s 141 2.570787 6 C px 314 -2.098310 12 C s 140 -1.745691 6 C s 170 -1.647954 7 C px 285 -1.557967 11 C s 286 1.526910 11 C px 138 1.498003 6 C py 344 -1.376005 13 C px 382 1.372605 15 C s Vector 468 Occ=0.000000D+00 E= 5.016690D+00 MO Center= -7.1D-01, 1.3D+00, -6.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 1.858678 21 C s 382 1.707886 15 C s 344 -1.545308 13 C px 170 1.124336 7 C px 315 1.025482 12 C px 431 -0.996793 18 N s 314 -0.991312 12 C s 250 -0.934783 10 O py 43 -0.903350 2 N s 136 -0.867544 6 C s Vector 469 Occ=0.000000D+00 E= 5.024719D+00 MO Center= 2.8D-01, 1.9D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.851354 4 C s 339 -2.072065 13 C s 141 -2.033161 6 C px 314 1.934919 12 C s 316 -1.564325 12 C py 140 -1.465752 6 C s 151 1.435972 6 C dxy 433 1.403128 18 N py 518 -1.348921 21 C s 165 -1.331925 7 C s Vector 470 Occ=0.000000D+00 E= 5.027082D+00 MO Center= 7.5D-01, -3.2D-01, 7.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.804156 13 C s 314 2.965353 12 C s 310 -2.831855 12 C s 104 2.639081 4 C pz 136 2.356991 6 C s 97 -2.169754 4 C s 345 -2.144225 13 C py 378 -2.095387 15 C s 45 1.819644 2 N py 143 -1.790184 6 C pz Vector 471 Occ=0.000000D+00 E= 5.045453D+00 MO Center= 1.5D+00, 8.9D-01, -2.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 5.197551 21 C s 314 -4.694076 12 C s 141 3.508185 6 C px 382 3.436102 15 C s 427 -2.910150 18 N s 433 -2.312942 18 N py 142 2.035131 6 C py 169 2.008352 7 C s 285 -1.961723 11 C s 316 1.876771 12 C py Vector 472 Occ=0.000000D+00 E= 5.056230D+00 MO Center= 9.5D-01, -1.5D+00, 6.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.690440 13 C s 314 -4.421947 12 C s 97 -4.191139 4 C s 343 -3.393902 13 C s 382 3.299034 15 C s 316 2.352380 12 C py 518 2.319323 21 C s 345 2.205924 13 C py 431 2.206652 18 N s 102 2.087882 4 C px Vector 473 Occ=0.000000D+00 E= 5.059150D+00 MO Center= -2.7D+00, 4.6D-01, 3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 5.232596 8 N s 170 5.073525 7 C px 97 2.644317 4 C s 256 -2.051625 10 O s 140 -1.730299 6 C s 315 1.648571 12 C px 345 -1.526869 13 C py 194 -1.467943 8 N s 286 -1.452715 11 C px 169 -1.412007 7 C s Vector 474 Occ=0.000000D+00 E= 5.082033D+00 MO Center= 4.6D-02, -8.4D-01, 7.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.850402 13 C s 382 -4.141904 15 C s 378 -3.329189 15 C s 310 -2.365961 12 C s 344 2.351335 13 C px 342 2.302739 13 C pz 431 2.298401 18 N s 141 2.033167 6 C px 170 -2.015984 7 C px 460 -2.012653 19 O s Vector 475 Occ=0.000000D+00 E= 5.100909D+00 MO Center= -9.3D-01, -1.4D+00, 5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.947874 6 C s 382 2.875261 15 C s 39 2.768446 2 N s 314 2.740515 12 C s 97 -2.469842 4 C s 43 -2.422848 2 N s 198 -2.260372 8 N s 102 -2.218119 4 C px 518 -2.208776 21 C s 344 -2.145365 13 C px Vector 476 Occ=0.000000D+00 E= 5.114908D+00 MO Center= 3.2D-01, -1.1D+00, -4.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.110429 13 C s 310 -2.573893 12 C s 136 -2.123440 6 C s 335 -1.811730 13 C s 45 -1.739647 2 N py 140 1.688098 6 C s 382 -1.627552 15 C s 14 1.609608 1 O s 99 1.513134 4 C py 142 -1.486774 6 C py Vector 477 Occ=0.000000D+00 E= 5.139146D+00 MO Center= 8.1D-01, -8.8D-01, 3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.042470 1 O s 43 -3.001830 2 N s 198 2.420476 8 N s 39 2.358642 2 N s 194 -2.327436 8 N s 97 -2.177901 4 C s 382 1.618439 15 C s 45 -1.354794 2 N py 166 -1.341465 7 C px 378 1.302828 15 C s Vector 478 Occ=0.000000D+00 E= 5.162163D+00 MO Center= 1.1D+00, -1.5D+00, 7.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.514501 2 N s 382 4.138462 15 C s 43 -3.533609 2 N s 72 2.275284 3 O s 344 -2.139692 13 C px 136 -1.973000 6 C s 102 1.897308 4 C px 198 1.816351 8 N s 343 -1.626129 13 C s 194 -1.324267 8 N s Vector 479 Occ=0.000000D+00 E= 5.176538D+00 MO Center= -2.4D+00, 2.8D-01, -2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.388454 8 N s 198 -5.394831 8 N s 166 3.087653 7 C px 136 -2.998416 6 C s 227 2.285248 9 O s 339 -1.972480 13 C s 137 -1.794558 6 C px 167 -1.801994 7 C py 256 1.791458 10 O s 43 -1.732268 2 N s Vector 480 Occ=0.000000D+00 E= 5.210701D+00 MO Center= -1.5D+00, -1.4D+00, 2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.743570 4 C s 43 4.333803 2 N s 140 -4.231927 6 C s 39 -4.189797 2 N s 194 -3.243007 8 N s 198 2.760257 8 N s 14 -2.634556 1 O s 142 2.613934 6 C py 170 2.445781 7 C px 153 -2.144480 6 C dyy Vector 481 Occ=0.000000D+00 E= 5.280439D+00 MO Center= -1.3D+00, 1.1D+00, -3.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 4.559416 18 N s 431 -4.021017 18 N s 339 -3.233845 13 C s 514 2.334485 21 C s 489 2.041437 20 O s 312 -1.823442 12 C py 137 1.790780 6 C px 227 -1.781806 9 O s 281 1.768300 11 C s 210 -1.746941 8 N dxz Vector 482 Occ=0.000000D+00 E= 5.299345D+00 MO Center= 7.3D-01, 1.1D+00, -4.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.870094 13 C s 427 3.221553 18 N s 97 -2.860110 4 C s 431 -2.497138 18 N s 136 2.468149 6 C s 378 -2.313160 15 C s 165 -2.064021 7 C s 489 2.060201 20 O s 444 -1.777994 18 N dyy 140 -1.667823 6 C s Vector 483 Occ=0.000000D+00 E= 5.374430D+00 MO Center= 1.4D+00, 1.3D+00, -4.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 6.693229 18 N s 339 -4.911958 13 C s 378 3.139540 15 C s 325 2.655520 12 C dxy 485 -2.449014 20 O s 335 2.086924 13 C s 423 -2.033159 18 N s 441 -1.807190 18 N dxx 281 -1.682593 11 C s 446 -1.644985 18 N dzz Vector 484 Occ=0.000000D+00 E= 5.404063D+00 MO Center= 1.8D+00, 1.6D+00, -2.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 5.476243 18 N s 311 -3.883026 12 C px 442 3.440150 18 N dxy 428 -3.281601 18 N px 136 2.753548 6 C s 281 -2.729043 11 C s 324 -2.579846 12 C dxx 339 2.284837 13 C s 429 -2.184716 18 N py 165 -2.167554 7 C s Vector 485 Occ=0.000000D+00 E= 5.423203D+00 MO Center= 2.3D-01, -1.4D+00, 1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -1.824685 8 N s 281 1.771430 11 C s 57 1.660701 2 N dyz 166 -1.591056 7 C px 54 1.563470 2 N dxy 58 1.536050 2 N dzz 382 1.513827 15 C s 14 -1.485201 1 O s 10 -1.459916 1 O s 431 -1.463116 18 N s Vector 486 Occ=0.000000D+00 E= 5.496057D+00 MO Center= -1.9D+00, 6.4D-01, -2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.115500 8 N s 427 -3.534848 18 N s 136 -3.042016 6 C s 167 -2.167571 7 C py 195 2.170402 8 N px 213 -2.062943 8 N dzz 161 -1.973155 7 C s 166 1.911580 7 C px 311 1.893316 12 C px 170 1.743255 7 C px Vector 487 Occ=0.000000D+00 E= 5.511192D+00 MO Center= 5.6D-01, -1.6D+00, 1.0D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.470654 2 N s 339 -2.871549 13 C s 57 -2.472075 2 N dyz 42 -2.338914 2 N pz 194 2.100680 8 N s 55 1.877516 2 N dxz 141 -1.807447 6 C px 310 1.752629 12 C s 427 -1.743032 18 N s 170 1.703345 7 C px Vector 488 Occ=0.000000D+00 E= 5.631568D+00 MO Center= 2.5D+00, 7.5D-01, -4.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.330547 13 C s 378 -4.352962 15 C s 43 3.181412 2 N s 312 2.713070 12 C py 431 -2.376954 18 N s 325 2.076676 12 C dxy 382 -2.057578 15 C s 310 -1.993262 12 C s 316 -1.954740 12 C py 281 -1.866576 11 C s Vector 489 Occ=0.000000D+00 E= 5.817403D+00 MO Center= 2.5D+00, 1.1D+00, -4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.522698 13 C s 442 3.168160 18 N dxy 311 -2.568850 12 C px 427 2.440863 18 N s 378 -1.990278 15 C s 429 -1.882453 18 N py 325 -1.707099 12 C dxy 335 -1.669637 13 C s 281 -1.621560 11 C s 307 -1.590761 12 C px Vector 490 Occ=0.000000D+00 E= 6.206740D+00 MO Center= -3.1D+00, 1.2D+00, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.951428 8 N s 190 -2.134617 8 N s 213 -1.852470 8 N dzz 142 1.368822 6 C py 165 -1.369987 7 C s 382 -1.313553 15 C s 251 1.208450 10 O pz 140 -1.089792 6 C s 211 -1.080206 8 N dyy 220 1.066832 9 O px Vector 491 Occ=0.000000D+00 E= 6.237148D+00 MO Center= 8.1D-01, -2.0D+00, 1.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.701651 2 N s 43 -2.886458 2 N s 35 -2.520285 2 N s 339 -2.051299 13 C s 56 -1.935028 2 N dyy 97 -1.696221 4 C s 53 -1.471739 2 N dxx 66 1.292632 3 O py 9 -1.195239 1 O pz 58 -1.123712 2 N dzz Vector 492 Occ=0.000000D+00 E= 6.380066D+00 MO Center= -8.5D-01, -5.8D-01, 7.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.523177 2 N py 193 -1.491582 8 N pz 14 -1.170895 1 O s 41 1.165096 2 N py 197 -1.167787 8 N pz 68 1.057011 3 O s 28 -1.017510 1 O dyz 72 0.994418 3 O s 83 -0.993524 3 O dxy 256 -0.987601 10 O s Vector 493 Occ=0.000000D+00 E= 6.382606D+00 MO Center= -1.5D+00, -3.3D-02, 3.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 1.802887 8 N pz 197 1.374377 8 N pz 37 1.276200 2 N py 256 1.275735 10 O s 227 -1.202237 9 O s 210 -1.167726 8 N dxz 339 -1.169363 13 C s 252 1.066496 10 O s 281 1.058319 11 C s 41 1.041947 2 N py Vector 494 Occ=0.000000D+00 E= 6.484934D+00 MO Center= 2.2D+00, 2.4D+00, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 444 2.358760 18 N dyy 454 2.339875 19 O py 425 2.281527 18 N py 460 -1.993214 19 O s 473 -1.897083 19 O dyy 423 1.647578 18 N s 458 1.422429 19 O py 429 1.304740 18 N py 43 1.256861 2 N s 325 1.249040 12 C dxy Vector 495 Occ=0.000000D+00 E= 6.687649D+00 MO Center= 2.3D+00, 2.7D+00, -1.1D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 1.835328 19 O dxz 339 1.765704 13 C s 378 -0.954130 15 C s 472 -0.921376 19 O dxz 140 -0.690827 6 C s 310 -0.671408 12 C s 344 -0.535629 13 C px 312 0.513071 12 C py 382 0.511061 15 C s 43 0.502965 2 N s Vector 496 Occ=0.000000D+00 E= 6.716752D+00 MO Center= 4.4D-01, -1.7D+00, 1.0D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.008211 6 C s 97 -1.739295 4 C s 382 1.297879 15 C s 78 -1.221361 3 O dxz 281 1.130737 11 C s 518 -1.036311 21 C s 98 0.826355 4 C px 142 -0.793327 6 C py 80 -0.784725 3 O dyz 339 0.760324 13 C s Vector 497 Occ=0.000000D+00 E= 6.722264D+00 MO Center= -2.3D+00, 9.6D-01, -7.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.899389 7 C s 138 -1.645369 6 C py 518 -1.516800 21 C s 261 -1.254994 10 O dxy 514 -1.241408 21 C s 167 -1.222890 7 C py 136 -1.025235 6 C s 339 -0.830268 13 C s 43 0.681708 2 N s 98 0.670100 4 C px Vector 498 Occ=0.000000D+00 E= 6.757571D+00 MO Center= 2.1D+00, 2.5D+00, -6.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 3.547574 18 N s 339 -1.988678 13 C s 281 1.829243 11 C s 314 -1.494006 12 C s 312 -1.274424 12 C py 489 -1.140069 20 O s 315 -1.084910 12 C px 165 -1.032196 7 C s 429 0.967196 18 N py 343 -0.936859 13 C s Vector 499 Occ=0.000000D+00 E= 6.762848D+00 MO Center= -3.3D+00, 1.0D+00, -4.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 518 1.320799 21 C s 97 1.197557 4 C s 314 -1.110448 12 C s 197 0.946694 8 N pz 233 -0.885689 9 O dxz 223 -0.796382 9 O s 252 0.764257 10 O s 514 0.755766 21 C s 382 -0.735198 15 C s 234 0.677185 9 O dyy Vector 500 Occ=0.000000D+00 E= 6.788541D+00 MO Center= -7.8D-01, -3.9D-01, 8.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.312279 4 C s 314 2.458218 12 C s 198 -2.034734 8 N s 165 1.997723 7 C s 382 -1.994204 15 C s 339 -1.938737 13 C s 281 -1.789646 11 C s 343 1.725984 13 C s 431 -1.681158 18 N s 316 -1.647626 12 C py Vector 501 Occ=0.000000D+00 E= 6.797603D+00 MO Center= -1.5D+00, 2.4D-01, 1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 5.418018 6 C s 97 -3.936111 4 C s 339 2.616725 13 C s 167 1.926401 7 C py 198 -1.855326 8 N s 382 1.798250 15 C s 518 -1.580293 21 C s 165 -1.546357 7 C s 316 1.477793 12 C py 138 1.421077 6 C py Vector 502 Occ=0.000000D+00 E= 6.800106D+00 MO Center= -3.0D+00, 6.8D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 514 2.403430 21 C s 198 -2.071481 8 N s 136 -1.969398 6 C s 165 1.736768 7 C s 97 1.664124 4 C s 166 -1.352493 7 C px 232 -1.194645 9 O dxy 518 1.136558 21 C s 235 -1.094629 9 O dyz 516 1.011159 21 C py Vector 503 Occ=0.000000D+00 E= 6.820646D+00 MO Center= 8.4D-01, -2.2D+00, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.410995 2 N s 97 -3.193481 4 C s 99 1.631927 4 C py 72 -1.461305 3 O s 10 1.404074 1 O s 136 -1.367071 6 C s 42 -1.214805 2 N pz 98 -1.143910 4 C px 167 -1.145080 7 C py 281 1.146186 11 C s Vector 504 Occ=0.000000D+00 E= 6.838648D+00 MO Center= 3.5D-01, -9.9D-01, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.971346 4 C s 43 -2.676204 2 N s 339 -2.659723 13 C s 39 -2.129228 2 N s 93 -2.044411 4 C s 99 1.848131 4 C py 100 1.750818 4 C pz 41 -1.486888 2 N py 19 -1.397401 1 O dxy 114 -1.273773 4 C dyy Vector 505 Occ=0.000000D+00 E= 6.885920D+00 MO Center= 2.6D+00, 1.9D+00, -2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 1.902437 13 C s 378 -1.365745 15 C s 468 -1.301380 19 O dyz 495 0.986601 20 O dxz 474 0.912860 19 O dyz 97 -0.740300 4 C s 501 -0.667098 20 O dxz 445 0.655153 18 N dyz 497 -0.657433 20 O dyz 340 0.588942 13 C px Vector 506 Occ=0.000000D+00 E= 6.899194D+00 MO Center= 2.7D+00, 1.3D+00, -3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.397617 4 C s 339 -3.452301 13 C s 495 -1.574459 20 O dxz 93 -1.358541 4 C s 99 1.339862 4 C py 468 -1.028135 19 O dyz 501 1.032614 20 O dxz 136 -1.021670 6 C s 43 -0.988278 2 N s 342 -0.930101 13 C pz Vector 507 Occ=0.000000D+00 E= 6.921559D+00 MO Center= -2.6D+00, 8.4D-01, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.771084 7 C s 136 -1.330619 6 C s 514 -1.303908 21 C s 198 1.079320 8 N s 138 -1.010435 6 C py 232 0.975129 9 O dxy 339 -0.950074 13 C s 281 -0.902115 11 C s 238 -0.696101 9 O dxy 97 0.665230 4 C s Vector 508 Occ=0.000000D+00 E= 6.932367D+00 MO Center= 4.1D-01, -1.5D+00, 1.2D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.917550 6 C s 316 1.650400 12 C py 97 -1.606484 4 C s 140 1.611710 6 C s 378 1.582814 15 C s 382 1.580527 15 C s 343 -1.525600 13 C s 98 1.304086 4 C px 314 -1.295298 12 C s 431 1.297729 18 N s Vector 509 Occ=0.000000D+00 E= 6.946697D+00 MO Center= -3.3D+00, 1.1D+00, -2.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.155439 6 C s 281 -2.158943 11 C s 167 1.854973 7 C py 138 1.621820 6 C py 165 -1.435468 7 C s 518 1.242622 21 C s 235 1.044820 9 O dyz 310 0.895949 12 C s 97 -0.858751 4 C s 43 -0.854084 2 N s Vector 510 Occ=0.000000D+00 E= 6.978926D+00 MO Center= 7.1D-01, -1.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.951762 13 C s 97 -3.193502 4 C s 136 1.653819 6 C s 310 -1.367219 12 C s 342 1.111288 13 C pz 314 1.052461 12 C s 20 1.034863 1 O dxz 335 -0.926155 13 C s 43 -0.870783 2 N s 137 0.862576 6 C px Vector 511 Occ=0.000000D+00 E= 7.000973D+00 MO Center= 2.7D+00, 7.9D-01, -2.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.944375 4 C s 497 -1.487981 20 O dyz 311 -1.166411 12 C px 281 -1.153234 11 C s 427 1.125812 18 N s 339 -1.100761 13 C s 381 1.090911 15 C pz 503 1.082446 20 O dyz 342 -1.026567 13 C pz 378 0.781443 15 C s Vector 512 Occ=0.000000D+00 E= 7.027610D+00 MO Center= 8.4D-01, -1.4D+00, 1.3D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.404062 4 C s 99 1.105978 4 C py 80 1.024870 3 O dyz 339 -0.960400 13 C s 98 -0.848321 4 C px 39 -0.812688 2 N s 14 -0.789946 1 O s 137 -0.760707 6 C px 378 -0.763891 15 C s 514 -0.754412 21 C s Vector 513 Occ=0.000000D+00 E= 7.034034D+00 MO Center= -2.9D+00, 1.1D+00, -4.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.394396 6 C s 167 2.492095 7 C py 281 -1.572385 11 C s 165 -1.503852 7 C s 138 1.410446 6 C py 197 -1.210603 8 N pz 223 0.918702 9 O s 339 0.914511 13 C s 262 0.893549 10 O dxz 252 -0.866237 10 O s Vector 514 Occ=0.000000D+00 E= 7.069377D+00 MO Center= 2.4D+00, 2.2D+00, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 2.292600 18 N s 428 -2.045636 18 N px 97 -1.961675 4 C s 312 -1.749696 12 C py 465 1.585763 19 O dxy 136 1.551479 6 C s 310 -1.534573 12 C s 471 -1.255398 19 O dxy 165 -1.184958 7 C s 282 1.119837 11 C px Vector 515 Occ=0.000000D+00 E= 7.137049D+00 MO Center= -3.1D+00, 1.2D+00, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.637773 8 N s 195 1.451724 8 N px 514 1.287350 21 C s 136 -1.249441 6 C s 262 1.118710 10 O dxz 166 1.084330 7 C px 268 -1.067031 10 O dxz 161 -0.870292 7 C s 165 0.858816 7 C s 198 0.849805 8 N s Vector 516 Occ=0.000000D+00 E= 7.157306D+00 MO Center= 2.9D+00, 8.4D-01, -5.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 485 4.197655 20 O s 427 -3.375448 18 N s 382 -2.846219 15 C s 311 2.019722 12 C px 43 1.949779 2 N s 486 -1.827425 20 O px 429 1.714479 18 N py 431 -1.426980 18 N s 141 -1.397971 6 C px 97 -1.372127 4 C s Vector 517 Occ=0.000000D+00 E= 7.176229D+00 MO Center= 8.1D-01, -1.9D+00, 1.7D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 8.200364 13 C s 43 -4.169533 2 N s 136 -3.252759 6 C s 310 -2.214376 12 C s 39 -2.071452 2 N s 335 -1.953534 13 C s 141 1.772828 6 C px 14 1.720779 1 O s 98 -1.648275 4 C px 342 1.643514 13 C pz Vector 518 Occ=0.000000D+00 E= 7.277528D+00 MO Center= 2.9D+00, 1.1D+00, -4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 485 3.238232 20 O s 339 2.627507 13 C s 431 2.624568 18 N s 310 -2.519468 12 C s 378 -1.944827 15 C s 428 -1.577196 18 N px 427 1.390204 18 N s 315 -1.122566 12 C px 456 -1.109102 19 O s 165 -1.038489 7 C s Vector 519 Occ=0.000000D+00 E= 7.369687D+00 MO Center= 2.7D-01, -1.3D+00, 1.7D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.504254 4 C s 10 -4.355040 1 O s 42 2.793282 2 N pz 13 1.701275 1 O pz 68 -1.679564 3 O s 43 -1.641432 2 N s 35 1.527436 2 N s 339 -1.520649 13 C s 518 -1.501227 21 C s 223 1.482663 9 O s Vector 520 Occ=0.000000D+00 E= 7.373777D+00 MO Center= -1.1D+00, 1.2D+00, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 456 3.916044 19 O s 223 3.750196 9 O s 339 3.328456 13 C s 429 -2.985268 18 N py 281 -2.671300 11 C s 198 2.597963 8 N s 170 2.227198 7 C px 311 -2.008698 12 C px 195 1.959134 8 N px 310 -1.813069 12 C s Vector 521 Occ=0.000000D+00 E= 7.376294D+00 MO Center= -7.8D-01, 1.2D+00, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 456 -3.730200 19 O s 223 3.544799 9 O s 252 -2.845889 10 O s 429 2.615019 18 N py 197 -2.471748 8 N pz 97 -2.185475 4 C s 339 -2.012094 13 C s 136 1.957666 6 C s 140 -1.767023 6 C s 378 1.696589 15 C s Vector 522 Occ=0.000000D+00 E= 7.400908D+00 MO Center= -1.3D+00, 1.5D+00, -7.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.726584 10 O s 456 -3.665801 19 O s 198 3.193297 8 N s 429 3.069039 18 N py 311 2.960675 12 C px 136 -2.945416 6 C s 281 2.929656 11 C s 167 -2.533701 7 C py 170 2.414799 7 C px 141 -2.383176 6 C px Vector 523 Occ=0.000000D+00 E= 7.410069D+00 MO Center= 6.0D-01, -1.7D+00, 1.1D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.476673 3 O s 41 3.630224 2 N py 10 -3.165354 1 O s 97 -2.666257 4 C s 40 -2.320375 2 N px 165 -2.308601 7 C s 141 -2.081980 6 C px 252 2.092150 10 O s 14 -2.051909 1 O s 70 1.932544 3 O py Vector 524 Occ=0.000000D+00 E= 7.489404D+00 MO Center= 3.0D+00, 1.1D+00, -4.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.846068 13 C s 431 -3.070100 18 N s 456 -2.137897 19 O s 487 -2.145252 20 O py 378 -2.105745 15 C s 489 2.025766 20 O s 500 1.900466 20 O dxy 312 1.777715 12 C py 494 -1.581093 20 O dxy 281 -1.393563 11 C s Vector 525 Occ=0.000000D+00 E= 8.640220D+00 MO Center= -6.1D-01, 7.3D-01, -2.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.366978 11 C s 310 4.377439 12 C s 165 4.144704 7 C s 198 -4.069313 8 N s 161 3.543667 7 C s 136 3.220706 6 C s 281 2.569828 11 C s 431 -2.495767 18 N s 132 2.363877 6 C s 306 2.359994 12 C s Vector 526 Occ=0.000000D+00 E= 8.714608D+00 MO Center= -5.0D-01, 2.7D-01, -2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 4.813261 6 C s 132 3.844868 6 C s 310 -3.424383 12 C s 140 -3.271044 6 C s 306 -3.214001 12 C s 43 3.067046 2 N s 277 -2.937752 11 C s 141 -2.858343 6 C px 165 2.630408 7 C s 161 2.517094 7 C s Vector 527 Occ=0.000000D+00 E= 8.809054D+00 MO Center= -3.0D-01, -1.2D+00, -1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.635215 4 C s 339 -5.259123 13 C s 514 -4.941729 21 C s 382 -4.607885 15 C s 518 -4.406515 21 C s 510 -3.666648 21 C s 93 3.106277 4 C s 140 2.857818 6 C s 314 2.728322 12 C s 378 -2.700553 15 C s Vector 528 Occ=0.000000D+00 E= 8.824981D+00 MO Center= 1.8D+00, -7.2D-01, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 9.190647 15 C s 382 4.845356 15 C s 374 4.697195 15 C s 339 -4.340690 13 C s 518 -3.880113 21 C s 397 -2.891890 15 C dzz 389 -2.795379 15 C dyy 391 -2.781769 15 C dzz 386 -2.730091 15 C dxx 392 -2.724308 15 C dxx Vector 529 Occ=0.000000D+00 E= 8.852530D+00 MO Center= -7.5D-01, -1.1D+00, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 8.981357 13 C s 97 -6.556041 4 C s 514 -6.355960 21 C s 518 -5.926115 21 C s 140 4.672189 6 C s 510 -4.063758 21 C s 142 -3.660495 6 C py 378 -2.603377 15 C s 102 2.535443 4 C px 335 2.411100 13 C s Vector 530 Occ=0.000000D+00 E= 8.891180D+00 MO Center= 5.5D-01, -6.4D-01, -4.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.013254 4 C s 339 6.080252 13 C s 93 3.144411 4 C s 382 3.094069 15 C s 335 2.867467 13 C s 103 -2.813021 4 C py 140 -2.719894 6 C s 378 2.478981 15 C s 142 2.347364 6 C py 306 2.355962 12 C s Vector 531 Occ=0.000000D+00 E= 8.924505D+00 MO Center= 1.8D-03, 1.9D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.937858 12 C s 339 -7.013242 13 C s 136 5.319128 6 C s 281 -3.925805 11 C s 165 -3.881224 7 C s 43 3.082602 2 N s 514 -2.929703 21 C s 382 -2.866557 15 C s 306 2.830782 12 C s 97 -2.603951 4 C s Vector 532 Occ=0.000000D+00 E= 9.001605D+00 MO Center= -7.1D-01, 3.9D-01, -2.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -8.177592 7 C s 136 7.440697 6 C s 281 7.203495 11 C s 339 6.051295 13 C s 310 -5.897881 12 C s 97 -4.851224 4 C s 518 3.566670 21 C s 277 2.972075 11 C s 161 -2.889680 7 C s 140 -2.639319 6 C s Vector 533 Occ=0.000000D+00 E= 1.268982D+01 MO Center= -2.1D+00, 1.1D+00, -4.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.800186 8 N s 190 6.255259 8 N s 427 -3.111880 18 N s 202 -2.996322 8 N dxx 205 -2.995907 8 N dyy 207 -2.988706 8 N dzz 211 -2.521724 8 N dyy 208 -2.508640 8 N dxx 423 -2.491180 18 N s 213 -2.436515 8 N dzz Vector 534 Occ=0.000000D+00 E= 1.270344D+01 MO Center= 1.4D+00, 1.4D+00, -2.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 7.423473 18 N s 423 6.021028 18 N s 314 3.858099 12 C s 435 -2.951621 18 N dxx 440 -2.953830 18 N dzz 438 -2.927083 18 N dyy 194 2.611282 8 N s 444 -2.557128 18 N dyy 446 -2.547146 18 N dzz 141 -2.516926 6 C px Vector 535 Occ=0.000000D+00 E= 1.272556D+01 MO Center= 6.3D-01, -1.7D+00, 1.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.238461 2 N s 35 6.341400 2 N s 47 -3.164309 2 N dxx 50 -3.158812 2 N dyy 52 -3.167970 2 N dzz 53 -2.819500 2 N dxx 56 -2.784103 2 N dyy 58 -2.794969 2 N dzz 43 -2.677839 2 N s 339 -2.118247 13 C s Vector 536 Occ=0.000000D+00 E= 1.775070D+01 MO Center= -2.8D+00, 1.0D+00, -4.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 5.420087 10 O s 252 5.172146 10 O s 198 4.945152 8 N s 219 4.718078 9 O s 223 4.285482 9 O s 518 3.759806 21 C s 256 -3.649734 10 O s 227 -3.352752 9 O s 260 -2.376882 10 O dxx 263 -2.376893 10 O dyy Vector 537 Occ=0.000000D+00 E= 1.780536D+01 MO Center= 2.1D+00, 5.3D-01, 2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 9.201879 18 N s 460 -4.606678 19 O s 481 4.628714 20 O s 485 4.485259 20 O s 456 4.396740 19 O s 452 4.056531 19 O s 489 -3.854715 20 O s 315 -3.793925 12 C px 43 -3.695380 2 N s 68 -3.171950 3 O s Vector 538 Occ=0.000000D+00 E= 1.782534D+01 MO Center= 1.2D+00, -5.9D-01, 8.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.062703 2 N s 431 6.814728 18 N s 314 -5.274910 12 C s 68 4.455311 3 O s 72 -4.405577 3 O s 64 4.134446 3 O s 10 4.057871 1 O s 6 4.017552 1 O s 485 3.488342 20 O s 14 -3.458346 1 O s Vector 539 Occ=0.000000D+00 E= 1.795098D+01 MO Center= 2.4D+00, 1.5D+00, -7.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 460 7.787893 19 O s 456 -6.233356 19 O s 489 -6.093003 20 O s 433 -5.335212 18 N py 452 -5.293941 19 O s 485 5.292088 20 O s 481 4.429336 20 O s 382 3.198754 15 C s 72 2.801101 3 O s 316 2.401771 12 C py Vector 540 Occ=0.000000D+00 E= 1.796288D+01 MO Center= -3.3D+00, 1.2D+00, -3.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.012173 9 O s 223 -6.333614 9 O s 256 -6.356133 10 O s 219 -5.586144 9 O s 252 5.489352 10 O s 248 4.814874 10 O s 201 -4.375416 8 N pz 231 2.520427 9 O dxx 234 2.517437 9 O dyy 236 2.515993 9 O dzz Vector 541 Occ=0.000000D+00 E= 1.800145D+01 MO Center= 9.6D-01, -1.4D+00, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.966467 1 O s 72 -6.919431 3 O s 10 -5.999625 1 O s 68 5.413758 3 O s 6 -5.144267 1 O s 64 4.620393 3 O s 45 -4.037982 2 N py 460 2.899285 19 O s 44 2.443800 2 N px 18 2.332472 1 O dxx Vector 542 Occ=0.000000D+00 E= 3.530449D+01 MO Center= -7.4D-01, -1.5D-01, -1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.581557 4 C s 382 4.878615 15 C s 165 4.193239 7 C s 140 -4.064893 6 C s 344 -3.867541 13 C px 339 3.759052 13 C s 281 3.723215 11 C s 277 3.463642 11 C s 514 3.430495 21 C s 103 -2.974561 4 C py Vector 543 Occ=0.000000D+00 E= 3.569882D+01 MO Center= -1.6D+00, -1.1D+00, 9.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 514 8.824782 21 C s 518 6.531787 21 C s 136 -4.840941 6 C s 510 4.565976 21 C s 140 -4.047136 6 C s 506 -3.872485 21 C s 310 -3.042859 12 C s 198 2.802049 8 N s 528 -2.736723 21 C dxx 531 -2.721496 21 C dyy Vector 544 Occ=0.000000D+00 E= 3.576857D+01 MO Center= 1.8D+00, -4.5D-01, -4.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 10.074779 15 C s 374 4.380518 15 C s 382 4.157320 15 C s 310 -3.940985 12 C s 370 -3.918018 15 C s 392 -2.913169 15 C dxx 395 -2.811927 15 C dyy 397 -2.806004 15 C dzz 165 -2.738080 7 C s 136 -2.535664 6 C s Vector 545 Occ=0.000000D+00 E= 3.594596D+01 MO Center= -5.5D-01, 1.7D-01, -2.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 7.113095 6 C s 339 -5.109772 13 C s 43 4.433869 2 N s 141 -3.990960 6 C px 277 -3.769386 11 C s 132 3.360881 6 C s 140 -3.146561 6 C s 514 -3.149681 21 C s 378 3.126848 15 C s 128 -2.946830 6 C s Vector 546 Occ=0.000000D+00 E= 3.622328D+01 MO Center= 8.7D-01, -7.9D-02, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.074042 13 C s 382 5.004403 15 C s 335 3.570908 13 C s 331 -3.316602 13 C s 281 -3.249600 11 C s 97 -3.187441 4 C s 277 -3.035124 11 C s 378 3.035007 15 C s 353 -2.902124 13 C dxx 310 2.816179 12 C s Vector 547 Occ=0.000000D+00 E= 3.626830D+01 MO Center= 2.7D-01, -1.0D+00, -3.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.078722 4 C s 339 5.169295 13 C s 310 -4.559280 12 C s 93 4.284875 4 C s 89 -3.743956 4 C s 114 -3.012024 4 C dyy 111 -2.788398 4 C dxx 116 -2.667685 4 C dzz 103 -2.502791 4 C py 335 2.416419 13 C s Vector 548 Occ=0.000000D+00 E= 3.643549D+01 MO Center= -5.9D-02, 3.6D-01, -3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.200413 12 C s 165 -4.719589 7 C s 97 4.340410 4 C s 306 3.579008 12 C s 43 3.240789 2 N s 518 3.214314 21 C s 136 3.101388 6 C s 302 -3.104053 12 C s 431 -3.079939 18 N s 339 -2.962196 13 C s Vector 549 Occ=0.000000D+00 E= 3.660923D+01 MO Center= -5.8D-01, 8.2D-02, -3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.102291 7 C s 136 -6.921834 6 C s 310 6.601264 12 C s 281 -5.492306 11 C s 339 -5.397202 13 C s 518 -5.136757 21 C s 97 3.648912 4 C s 140 3.643827 6 C s 161 3.348869 7 C s 157 -2.981687 7 C s Vector 550 Occ=0.000000D+00 E= 5.105894D+01 MO Center= -1.1D+00, 1.3D+00, -4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.694367 8 N s 427 -5.463822 18 N s 190 4.433249 8 N s 186 -3.645527 8 N s 423 -3.073640 18 N s 419 2.644930 18 N s 208 -2.292158 8 N dxx 211 -2.287771 8 N dyy 170 2.223680 7 C px 185 2.142223 8 N s Vector 551 Occ=0.000000D+00 E= 5.118085D+01 MO Center= 4.2D-01, 1.4D+00, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 7.594049 18 N s 194 4.938288 8 N s 314 4.275056 12 C s 423 4.189425 18 N s 419 -3.640927 18 N s 141 -3.102616 6 C px 190 3.084709 8 N s 102 -2.614684 4 C px 186 -2.594685 8 N s 316 -2.421906 12 C py Vector 552 Occ=0.000000D+00 E= 5.136112D+01 MO Center= 6.0D-01, -1.7D+00, 1.2D+00, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.739333 2 N s 35 5.074731 2 N s 31 -4.481081 2 N s 53 -3.015531 2 N dxx 58 -3.023799 2 N dzz 56 -2.914572 2 N dyy 43 -2.763033 2 N s 47 -2.649484 2 N dxx 50 -2.637520 2 N dyy 52 -2.636575 2 N dzz Vector 553 Occ=0.000000D+00 E= 6.742250D+01 MO Center= -2.9D+00, 1.1D+00, -5.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 5.495748 8 N s 252 5.344585 10 O s 518 4.343580 21 C s 223 4.221412 9 O s 256 -4.092903 10 O s 248 3.812715 10 O s 227 -3.489358 9 O s 219 3.193686 9 O s 244 -3.207325 10 O s 215 -2.671207 9 O s Vector 554 Occ=0.000000D+00 E= 6.779767D+01 MO Center= 6.5D-01, -1.5D+00, 1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.507707 2 N s 72 -5.806283 3 O s 68 5.572820 3 O s 10 4.902270 1 O s 14 -3.687745 1 O s 64 3.502140 3 O s 6 3.250376 1 O s 60 -3.015322 3 O s 2 -2.791727 1 O s 431 -2.413438 18 N s Vector 555 Occ=0.000000D+00 E= 6.805927D+01 MO Center= 2.4D+00, 2.1D+00, -9.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 12.671824 18 N s 460 -9.083715 19 O s 456 7.578044 19 O s 314 -5.336802 12 C s 315 -5.083073 12 C px 452 4.466122 19 O s 448 -3.866858 19 O s 43 3.456997 2 N s 102 3.112905 4 C px 485 2.911844 20 O s Vector 556 Occ=0.000000D+00 E= 6.824523D+01 MO Center= -3.3D+00, 1.2D+00, -3.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.978812 9 O s 256 -7.072952 10 O s 223 -6.716185 9 O s 252 5.620486 10 O s 201 -4.992277 8 N pz 219 -3.934762 9 O s 215 3.404820 9 O s 248 3.238219 10 O s 244 -2.804880 10 O s 240 2.164741 9 O dyy Vector 557 Occ=0.000000D+00 E= 6.835212D+01 MO Center= 2.1D+00, -1.2D-01, 4.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 489 7.045991 20 O s 485 -6.092637 20 O s 72 -5.303086 3 O s 14 5.109193 1 O s 433 4.330853 18 N py 10 -4.192540 1 O s 460 -4.120500 19 O s 314 3.924250 12 C s 68 3.762293 3 O s 481 -3.636194 20 O s Vector 558 Occ=0.000000D+00 E= 6.851189D+01 MO Center= 1.6D+00, -4.9D-01, 8.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.519107 1 O s 72 -6.254738 3 O s 489 -5.635349 20 O s 10 -5.231477 1 O s 485 4.850465 20 O s 460 4.719036 19 O s 68 4.549724 3 O s 433 -4.105792 18 N py 45 -3.707014 2 N py 456 -3.211005 19 O s Final MO vectors ---------------- global array: alpha evecs[1:563,1:563], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00000 0.00004 0.55270 0.00161 -0.00001 -0.00004 2 0.00000 0.00001 0.46320 0.00141 -0.00002 -0.00004 3 -0.00000 -0.00000 0.00048 0.00003 -0.00000 0.00000 4 -0.00000 -0.00001 -0.00102 -0.00006 0.00000 0.00000 5 -0.00000 0.00000 -0.00140 -0.00006 -0.00000 -0.00000 6 -0.00000 -0.00009 0.02004 0.00041 0.00001 -0.00010 7 0.00002 0.00001 -0.00027 -0.00009 0.00002 -0.00000 8 0.00001 0.00003 0.00065 0.00019 -0.00001 -0.00000 9 0.00001 -0.00001 0.00110 0.00024 -0.00000 0.00002 10 -0.00023 0.00051 0.04597 -0.00314 -0.00002 0.00021 11 -0.00016 -0.00007 0.00039 0.00007 -0.00005 -0.00000 12 0.00018 -0.00007 -0.00084 0.00005 0.00002 0.00006 13 0.00011 0.00014 -0.00213 0.00040 0.00007 0.00007 14 -0.00132 -0.00565 -0.05145 0.01436 -0.00085 -0.00109 15 0.00045 -0.00019 -0.00159 -0.00052 0.00034 -0.00005 16 -0.00017 0.00096 0.00348 -0.00018 -0.00003 0.00043 17 0.00050 0.00093 0.00873 -0.00215 0.00005 0.00064 18 0.00000 -0.00002 -0.00716 0.00003 -0.00000 -0.00001 19 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 20 -0.00002 -0.00000 -0.00014 -0.00002 -0.00000 0.00000 21 0.00001 -0.00002 -0.00710 0.00004 -0.00000 -0.00001 22 0.00001 0.00000 0.00025 0.00005 0.00000 0.00000 23 0.00000 -0.00002 -0.00707 0.00004 -0.00000 -0.00000 24 0.00002 -0.00012 -0.01443 0.00029 -0.00000 -0.00007 25 0.00001 -0.00000 0.00002 0.00025 -0.00001 -0.00003 26 0.00008 0.00002 0.00023 0.00016 0.00000 -0.00002 27 0.00000 -0.00008 -0.01457 0.00017 0.00000 -0.00005 28 -0.00005 -0.00000 -0.00044 -0.00035 -0.00002 -0.00000 29 0.00001 -0.00012 -0.01452 0.00017 -0.00002 -0.00009 30 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 31 -0.00000 -0.00001 0.00008 0.00008 0.00002 -0.00001 32 -0.00000 0.00000 -0.00007 0.00008 0.00000 -0.00001 33 0.00000 0.00001 0.00009 -0.00013 0.00000 0.00001 34 0.00000 0.00001 0.00013 0.00002 -0.00000 0.00000 35 0.00033 -0.00027 0.00018 0.00126 0.00024 -0.00044 36 0.00002 -0.00002 -0.00001 0.00042 -0.00001 0.00003 37 0.00000 -0.00003 0.00034 -0.00046 -0.00000 -0.00004 38 0.00000 -0.00002 0.00053 0.00004 0.00002 -0.00001 39 -0.00068 0.00129 -0.00027 -0.00479 -0.00124 0.00157 40 0.00009 0.00001 0.00009 -0.00160 -0.00012 -0.00045 41 0.00007 0.00022 -0.00091 0.00233 0.00025 0.00069 42 0.00059 -0.00005 -0.00257 0.00048 0.00014 -0.00005 43 0.00212 0.00862 0.02940 0.04411 0.00905 0.01172 44 -0.00115 -0.00068 -0.00949 0.01559 0.00075 0.00110 45 0.00155 0.00231 0.01824 -0.02268 -0.00074 -0.00215 46 -0.00091 0.00136 0.01098 -0.00920 -0.00069 -0.00072 47 0.00001 -0.00001 0.00008 0.00011 0.00001 -0.00001 48 -0.00000 -0.00001 -0.00002 -0.00007 -0.00001 0.00001 49 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 50 -0.00000 -0.00002 0.00011 0.00013 0.00001 -0.00000 51 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 52 -0.00000 -0.00001 0.00011 0.00010 0.00002 -0.00001 53 0.00013 -0.00020 0.00016 0.00077 0.00020 -0.00025 54 -0.00003 -0.00000 -0.00048 -0.00065 0.00001 -0.00005 55 -0.00007 -0.00001 -0.00029 -0.00028 0.00000 -0.00005 56 0.00023 -0.00016 0.00030 0.00109 0.00020 -0.00026 57 0.00008 0.00002 0.00043 0.00040 -0.00001 0.00000 58 0.00020 -0.00016 0.00052 0.00093 0.00013 -0.00024 59 0.00001 0.00000 -0.00163 0.55269 -0.00016 -0.00009 60 -0.00000 -0.00000 -0.00131 0.46322 -0.00015 -0.00010 61 0.00000 0.00000 -0.00003 -0.00105 -0.00000 0.00000 62 0.00000 -0.00000 0.00006 0.00142 0.00000 0.00000 63 -0.00001 0.00000 0.00002 -0.00005 0.00000 0.00001 64 -0.00013 0.00002 0.00032 0.02008 -0.00022 -0.00016 65 -0.00001 -0.00002 0.00010 0.00076 0.00001 -0.00001 66 -0.00001 0.00001 -0.00019 -0.00101 -0.00003 -0.00000 67 0.00003 -0.00001 -0.00006 0.00010 -0.00001 -0.00002 68 0.00067 -0.00003 -0.00273 0.04625 0.00128 0.00109 69 0.00011 0.00008 0.00017 -0.00141 -0.00012 -0.00011 70 0.00001 -0.00007 0.00002 0.00186 0.00018 0.00014 71 -0.00020 0.00006 0.00050 -0.00032 -0.00003 0.00011 72 -0.00048 -0.00136 0.01243 -0.05917 -0.00382 -0.00486 73 -0.00034 -0.00015 -0.00164 0.00649 0.00053 0.00076 74 -0.00044 -0.00058 0.00130 -0.00831 -0.00081 -0.00078 75 0.00063 -0.00002 -0.00113 0.00211 -0.00004 -0.00006 76 -0.00001 -0.00000 0.00008 -0.00706 -0.00002 -0.00001 77 -0.00000 0.00000 -0.00005 -0.00021 0.00000 0.00001 78 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 79 -0.00000 0.00000 0.00009 -0.00701 -0.00002 -0.00002 80 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 81 -0.00002 -0.00000 0.00007 -0.00720 -0.00002 -0.00001 82 -0.00011 0.00000 0.00033 -0.01447 -0.00015 -0.00011 83 0.00004 0.00000 0.00034 0.00035 -0.00002 -0.00003 84 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00002 85 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670.083379731229 5797.770687424697 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -62.000000 -62.000000 124.000000 1 1 0 0 1.416144 0.708072 0.708072 0.000000 1 0 1 0 -3.788733 -1.894366 -1.894366 -0.000000 1 0 0 1 -1.766557 -0.883279 -0.883279 0.000000 2 2 0 0 -79.585970 -1014.856117 -1014.856117 1950.126264 2 1 1 0 6.537461 23.661466 23.661466 -40.785471 2 1 0 1 -5.942192 -21.380664 -21.380664 36.819135 2 0 2 0 -83.129715 -571.817996 -571.817996 1060.506276 2 0 1 1 7.075898 169.400996 169.400996 -331.726094 2 0 0 2 -74.966269 -219.466925 -219.466925 363.967581 Task times cpu: 6930.9s wall: 6942.8s 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-127509.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 62 is plotted max element 0.32517952996259264 Task times cpu: 2.0s wall: 2.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-127509.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 63 is plotted max element 0.29501209403249712 Task times cpu: 2.0s 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: 1021 1021 3.25e+05 6085 2.25e+05 0 0 4.84e+04 number of processes/call 1.07e+00 2.74e+00 1.02e+00 0.00e+00 0.00e+00 bytes total: 2.58e+09 5.91e+08 1.30e+09 0.00e+00 0.00e+00 3.87e+05 bytes remote: 1.11e+09 4.95e+08 2.55e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 8623896 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 179496 61616056 maximum total K-bytes 180 61617 maximum total M-bytes 1 62 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: 6935.4s wall: 6947.4s # MYMACHINENAME: Eric Bylaska - arrow4.emsl.pnl.gov :MYMACHINENAME