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=60758 datafilename=mo_orbital_nwchemarrows.out-920257-2021-8-12-11:42:14 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 122486 ######################## # # NWChemJobId: 60c55b7cc058e5d8dacf6745 # # NWChem Input Generation (tnt_submit5) - The current time is Sat Jun 12 18:12:23 2021 # - adding tag homolumoresubmitjob:60758:homolumoresubmitjob osmiles:CCCCCCCCCCC=C:osmiles to input deck. # # - pubchem_synonyms = ['1-DODECENE', 'Dodec-1-ene', '112-41-4', 'DODECENE', 'Adacene 12', 'n-Dodec-1-ene', 'Dodecene-1', 'Dodecylene', 'alpha-Dodecene', 'alpha-Dodecylene', '.alpha.-Dodecene', 'UNII-WYE669F3GR', 'MFCD00008961', 'NSC 12016', '.alpha.-Dod # # - queue_number = 122486 # - mformula = C12H24 # - name = /srv/arrows/Projects/Work/homolumo-60758.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = CCCCCCCCCCC=C # - csmiles = CCCCCCCCCCC=C # - InChI = InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3 # - InChIKey = CRSBERNSMYQZNG-UHFFFAOYSA-N # - pubchem_cid = 8183 # - pubchem_smiles = CCCCCCCCCCC=C # - pubchem_iupac = dodec-1-ene # - pubchem_synonym0 = 1-DODECENE # - 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 # # # # H H # # \ | H # \ | __ # \ | _/ H # \_______|/ # _/| \ # __/ | | | H # H | \ | _/ # | \ |_/ H # _________| H # H _/ \ / # _/ | | | H | # H / | \ | __ / # | \ | _/ H \| # H _________|/ H ______/\ # ___/ | \ \ \ # H | \ | H \| # | \ | ___ | \ # \________|_/ \ ______ H # H _/| \ \ # __/ | | / # H | \ | # | \ / # _________/ # H _/ |_ # _/ | | \_ # H / | | \ H # | | # # H H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C12H24 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:60758:homolumoresubmitjob osmiles:CCCCCCCCCCC=C:osmiles echo start dft-b3lyp-122486 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -3.896183 -2.072387 -3.538994 C -2.536596 -1.453978 -3.873229 C -1.718603 -1.009317 -2.652674 C -2.314498 0.177540 -1.887703 C -1.515429 0.606606 -0.649165 C -0.136494 1.203513 -0.953593 C 0.591652 1.779167 0.268176 C 1.011591 0.742894 1.315518 C 1.798846 1.357445 2.476021 C 2.180243 0.368918 3.594779 C 3.141217 -0.704854 3.173843 C 4.361565 -0.872362 3.671401 H -4.404852 -2.411708 -4.442242 H -4.557212 -1.362938 -3.040641 H -3.781701 -2.936048 -2.880433 H -2.679710 -0.598011 -4.539623 H -1.949513 -2.181021 -4.439855 H -0.710541 -0.755297 -2.987405 H -1.606628 -1.857412 -1.968217 H -3.330242 -0.069890 -1.571399 H -2.408190 1.030771 -2.568239 H -1.411927 -0.252336 0.019475 H -2.099557 1.350170 -0.098127 H -0.260102 2.000778 -1.692934 H 0.502377 0.451331 -1.424037 H -0.043244 2.534532 0.743029 H 1.485052 2.309040 -0.074898 H 1.611297 -0.029368 0.825578 H 0.128305 0.237413 1.715472 H 1.202434 2.159450 2.920325 H 2.708465 1.827573 2.092143 H 1.263239 -0.098563 3.970428 H 2.612103 0.923773 4.430272 H 2.798544 -1.387525 2.402586 H 4.751941 -0.222641 4.445713 H 5.011821 -1.664457 3.325767 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H 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 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 1.635000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.1 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-122486.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 48 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-122486.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 49 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 122486 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow6 program = /home/bylaska/bin/nwchem date = Wed Aug 11 05:22:05 2021 compiled = Sat_Jan_20_22:21:11_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-122486. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-122486.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=C12H24 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 C 6.0000 -3.90280826 -2.06964456 -3.54762960 2 C 6.0000 -2.54322126 -1.45123556 -3.88186460 3 C 6.0000 -1.72522826 -1.00657456 -2.66130960 4 C 6.0000 -2.32112326 0.18028244 -1.89633860 5 C 6.0000 -1.52205426 0.60934844 -0.65780060 6 C 6.0000 -0.14311926 1.20625544 -0.96222860 7 C 6.0000 0.58502674 1.78190944 0.25954040 8 C 6.0000 1.00496574 0.74563644 1.30688240 9 C 6.0000 1.79222074 1.36018744 2.46738540 10 C 6.0000 2.17361774 0.37166044 3.58614340 11 C 6.0000 3.13459174 -0.70211156 3.16520740 12 C 6.0000 4.35493974 -0.86961956 3.66276540 13 H 1.0000 -4.41147726 -2.40896556 -4.45087760 14 H 1.0000 -4.56383726 -1.36019556 -3.04927660 15 H 1.0000 -3.78832626 -2.93330556 -2.88906860 16 H 1.0000 -2.68633526 -0.59526856 -4.54825860 17 H 1.0000 -1.95613826 -2.17827856 -4.44849060 18 H 1.0000 -0.71716626 -0.75255456 -2.99604060 19 H 1.0000 -1.61325326 -1.85466956 -1.97685260 20 H 1.0000 -3.33686726 -0.06714756 -1.58003460 21 H 1.0000 -2.41481526 1.03351344 -2.57687460 22 H 1.0000 -1.41855226 -0.24959356 0.01083940 23 H 1.0000 -2.10618226 1.35291244 -0.10676260 24 H 1.0000 -0.26672726 2.00352044 -1.70156960 25 H 1.0000 0.49575174 0.45407344 -1.43267260 26 H 1.0000 -0.04986926 2.53727444 0.73439340 27 H 1.0000 1.47842674 2.31178244 -0.08353360 28 H 1.0000 1.60467174 -0.02662556 0.81694240 29 H 1.0000 0.12167974 0.24015544 1.70683640 30 H 1.0000 1.19580874 2.16219244 2.91168940 31 H 1.0000 2.70183974 1.83031544 2.08350740 32 H 1.0000 1.25661374 -0.09582056 3.96179240 33 H 1.0000 2.60547774 0.92651544 4.42163640 34 H 1.0000 2.79191874 -1.38478256 2.39395040 35 H 1.0000 4.74531574 -0.21989856 4.43707740 36 H 1.0000 5.00519574 -1.66171456 3.31713140 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 678.2632341372 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 36 geometry C -3.90280826 -2.06964456 -3.54762960 C -2.54322126 -1.45123556 -3.88186460 C -1.72522826 -1.00657456 -2.66130960 C -2.32112326 0.18028244 -1.89633860 C -1.52205426 0.60934844 -0.65780060 C -0.14311926 1.20625544 -0.96222860 C 0.58502674 1.78190944 0.25954040 C 1.00496574 0.74563644 1.30688240 C 1.79222074 1.36018744 2.46738540 C 2.17361774 0.37166044 3.58614340 C 3.13459174 -0.70211156 3.16520740 C 4.35493974 -0.86961956 3.66276540 H -4.41147726 -2.40896556 -4.45087760 H -4.56383726 -1.36019556 -3.04927660 H -3.78832626 -2.93330556 -2.88906860 H -2.68633526 -0.59526856 -4.54825860 H -1.95613826 -2.17827856 -4.44849060 H -0.71716626 -0.75255456 -2.99604060 H -1.61325326 -1.85466956 -1.97685260 H -3.33686726 -0.06714756 -1.58003460 H -2.41481526 1.03351344 -2.57687460 H -1.41855226 -0.24959356 0.01083940 H -2.10618226 1.35291244 -0.10676260 H -0.26672726 2.00352044 -1.70156960 H 0.49575174 0.45407344 -1.43267260 H -0.04986926 2.53727444 0.73439340 H 1.47842674 2.31178244 -0.08353360 H 1.60467174 -0.02662556 0.81694240 H 0.12167974 0.24015544 1.70683640 H 1.19580874 2.16219244 2.91168940 H 2.70183974 1.83031544 2.08350740 H 1.25661374 -0.09582056 3.96179240 H 2.60547774 0.92651544 4.42163640 H 2.79191874 -1.38478256 2.39395040 H 4.74531574 -0.21989856 4.43707740 H 5.00519574 -1.66171456 3.31713140 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.89234 | 1.53056 3 C | 2 C | 2.90095 | 1.53512 4 C | 3 C | 2.89622 | 1.53261 5 C | 4 C | 2.90095 | 1.53512 6 C | 5 C | 2.89716 | 1.53311 7 C | 6 C | 2.89954 | 1.53437 8 C | 7 C | 2.89513 | 1.53204 9 C | 8 C | 2.89332 | 1.53108 10 C | 9 C | 2.91181 | 1.54087 11 C | 10 C | 2.83688 | 1.50121 12 C | 11 C | 2.51047 | 1.32848 13 H | 1 C | 2.06122 | 1.09075 14 H | 1 C | 2.06026 | 1.09024 15 H | 1 C | 2.06380 | 1.09212 16 H | 2 C | 2.06771 | 1.09419 17 H | 2 C | 2.06519 | 1.09285 18 H | 3 C | 2.06384 | 1.09214 19 H | 3 C | 2.07034 | 1.09558 20 H | 4 C | 2.06405 | 1.09225 21 H | 4 C | 2.07001 | 1.09540 22 H | 5 C | 2.06627 | 1.09342 23 H | 5 C | 2.06814 | 1.09441 24 H | 6 C | 2.06796 | 1.09432 25 H | 6 C | 2.06599 | 1.09328 26 H | 7 C | 2.06936 | 1.09506 27 H | 7 C | 2.06718 | 1.09391 28 H | 8 C | 2.06670 | 1.09365 29 H | 8 C | 2.06635 | 1.09347 30 H | 9 C | 2.06692 | 1.09377 31 H | 9 C | 2.06646 | 1.09352 32 H | 10 C | 2.07056 | 1.09569 33 H | 10 C | 2.06354 | 1.09198 34 H | 11 C | 2.05129 | 1.08550 35 H | 12 C | 2.04762 | 1.08355 36 H | 12 C | 2.04380 | 1.08153 ------------------------------------------------------------------------------ number of included internuclear distances: 35 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 13 H | 111.05 2 C | 1 C | 14 H | 112.05 2 C | 1 C | 15 H | 110.98 13 H | 1 C | 14 H | 107.35 13 H | 1 C | 15 H | 107.59 14 H | 1 C | 15 H | 107.61 1 C | 2 C | 3 C | 114.63 1 C | 2 C | 16 H | 109.44 1 C | 2 C | 17 H | 108.76 3 C | 2 C | 16 H | 109.11 3 C | 2 C | 17 H | 108.58 16 H | 2 C | 17 H | 105.96 2 C | 3 C | 4 C | 114.46 2 C | 3 C | 18 H | 108.39 2 C | 3 C | 19 H | 109.08 4 C | 3 C | 18 H | 109.37 4 C | 3 C | 19 H | 109.11 18 H | 3 C | 19 H | 106.09 3 C | 4 C | 5 C | 114.63 3 C | 4 C | 20 H | 109.31 3 C | 4 C | 21 H | 109.05 5 C | 4 C | 20 H | 108.28 5 C | 4 C | 21 H | 109.15 20 H | 4 C | 21 H | 106.07 4 C | 5 C | 6 C | 114.63 4 C | 5 C | 22 H | 108.85 4 C | 5 C | 23 H | 108.56 6 C | 5 C | 22 H | 110.01 6 C | 5 C | 23 H | 108.39 22 H | 5 C | 23 H | 106.04 5 C | 6 C | 7 C | 114.51 5 C | 6 C | 24 H | 108.43 5 C | 6 C | 25 H | 110.07 7 C | 6 C | 24 H | 108.56 7 C | 6 C | 25 H | 108.87 24 H | 6 C | 25 H | 106.05 6 C | 7 C | 8 C | 114.88 6 C | 7 C | 26 H | 109.20 6 C | 7 C | 27 H | 108.64 8 C | 7 C | 26 H | 109.21 8 C | 7 C | 27 H | 108.55 26 H | 7 C | 27 H | 105.98 7 C | 8 C | 9 C | 112.81 7 C | 8 C | 28 H | 108.76 7 C | 8 C | 29 H | 109.96 9 C | 8 C | 28 H | 109.94 9 C | 8 C | 29 H | 108.88 28 H | 8 C | 29 H | 106.28 8 C | 9 C | 10 C | 114.84 8 C | 9 C | 30 H | 108.77 8 C | 9 C | 31 H | 109.52 10 C | 9 C | 30 H | 108.09 10 C | 9 C | 31 H | 108.95 30 H | 9 C | 31 H | 106.32 9 C | 10 C | 11 C | 114.44 9 C | 10 C | 32 H | 108.39 9 C | 10 C | 33 H | 109.11 11 C | 10 C | 32 H | 109.07 11 C | 10 C | 33 H | 108.95 32 H | 10 C | 33 H | 106.59 10 C | 11 C | 12 C | 124.97 10 C | 11 C | 34 H | 116.55 12 C | 11 C | 34 H | 118.48 11 C | 12 C | 35 H | 121.53 11 C | 12 C | 36 H | 121.66 35 H | 12 C | 36 H | 116.80 ------------------------------------------------------------------------------ number of included internuclear angles: 66 ============================================================================== library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 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 unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C12H24 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 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 6.000 2.096 2 6.000 2.096 3 6.000 2.096 4 6.000 2.096 5 6.000 2.096 6 6.000 2.096 7 6.000 2.096 8 6.000 2.096 9 6.000 2.096 10 6.000 2.096 11 6.000 1.635 12 6.000 1.635 13 1.000 1.172 14 1.000 1.172 15 1.000 1.172 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 19 1.000 1.172 20 1.000 1.172 21 1.000 1.172 22 1.000 1.172 23 1.000 1.172 24 1.000 1.172 25 1.000 1.172 26 1.000 1.172 27 1.000 1.172 28 1.000 1.172 29 1.000 1.172 30 1.000 1.172 31 1.000 1.172 32 1.000 1.172 33 1.000 1.172 34 1.000 1.172 35 1.000 1.172 36 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -7.37523820 -3.91106112 -6.70404786 2.096 2 -4.80599131 -2.74243756 -7.33566043 2.096 3 -3.26020868 -1.90215011 -5.02914592 2.096 4 -4.38628695 0.34068441 -3.58356034 2.096 5 -2.87626549 1.15150158 -1.24306290 2.096 6 -0.27045619 2.27949225 -1.81834840 2.096 7 1.10554023 3.36732057 0.49046023 2.096 8 1.89910988 1.40904855 2.46964963 2.096 9 3.38680611 2.57038155 4.66268231 2.096 10 4.10754193 0.70233639 6.77682837 2.096 11 5.92351947 -1.32679847 5.98137468 1.635 12 8.22964280 -1.64334269 6.92162296 1.635 13 -8.33648323 -4.55228483 -8.41093908 1.172 14 -8.62440188 -2.57039690 -5.76229725 1.172 15 -7.15889859 -5.54314375 -5.45954802 1.172 16 -5.07643756 -1.12489447 -8.59496249 1.172 17 -3.69656531 -4.11634961 -8.40642830 1.172 18 -1.35524772 -1.42212191 -5.66169579 1.172 19 -3.04860661 -3.50481727 -3.73570974 1.172 20 -6.30576478 -0.12689049 -2.98583245 1.172 21 -4.56333916 1.95305720 -4.86958691 1.172 22 -2.68067507 -0.47166344 0.02048349 1.172 23 -3.98010735 2.55663379 -0.20175207 1.172 24 -0.50404144 3.78610464 -3.21550030 1.172 25 0.93683495 0.85807438 -2.70735865 1.172 26 -0.09423924 4.79475344 1.38780229 1.172 27 2.79382143 4.36863535 -0.15785562 1.172 28 3.03238989 -0.05031502 1.54379728 1.172 29 0.22994137 0.45382797 3.22545310 1.172 30 2.25975085 4.08595124 5.50229512 1.172 31 5.10573677 3.45879465 3.93725807 1.172 32 2.37465564 -0.18107461 7.48670205 1.172 33 4.92363900 1.75086030 8.35568121 1.172 34 5.27596140 -2.61685960 4.52391028 1.172 35 8.96734648 -0.41554803 8.38486047 1.172 36 9.45844847 -3.14018519 6.26846941 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 78, 0 ) 0 2 ( 50, 0 ) 0 3 ( 42, 0 ) 0 4 ( 41, 0 ) 0 5 ( 45, 0 ) 0 6 ( 45, 0 ) 0 7 ( 45, 0 ) 0 8 ( 43, 0 ) 0 9 ( 47, 0 ) 0 10 ( 59, 0 ) 0 11 ( 30, 0 ) 0 12 ( 61, 0 ) 0 13 ( 31, 0 ) 0 14 ( 32, 0 ) 0 15 ( 31, 0 ) 0 16 ( 32, 0 ) 0 17 ( 33, 0 ) 0 18 ( 30, 0 ) 0 19 ( 33, 0 ) 0 20 ( 30, 0 ) 0 21 ( 32, 0 ) 0 22 ( 31, 0 ) 0 23 ( 32, 0 ) 0 24 ( 33, 0 ) 0 25 ( 32, 0 ) 0 26 ( 32, 0 ) 0 27 ( 31, 0 ) 0 28 ( 31, 0 ) 0 29 ( 30, 0 ) 0 30 ( 31, 0 ) 0 31 ( 31, 0 ) 0 32 ( 31, 0 ) 0 33 ( 30, 0 ) 0 34 ( 65, 0 ) 0 35 ( 66, 0 ) 0 36 ( 69, 0 ) 0 number of -cosmo- surface points = 1445 molecular surface = 260.003 angstrom**2 molecular volume = 155.780 angstrom**3 G(cav/disp) = 2.160 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 36 No. of electrons : 96 Alpha electrons : 48 Beta electrons : 48 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: 588 number of shells: 276 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. --- ---------- --------- --------- --------- C 0.70 49 27.0 434 H 0.35 45 28.0 434 Grid pruning is: on Number of quadrature shells: 1668 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 4 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 2.44936E-06 Largest S eigenvalue : 6.06407E-06 !! The overlap matrix has 4 vectors deemed linearly dependent with eigenvalues: 2.45D-06 4.47D-06 5.66D-06 6.06D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -464.02505046 Non-variational initial energy ------------------------------ Total energy = -473.266618 1-e energy = -1964.275576 2-e energy = 812.745725 HOMO = -0.323139 LUMO = -0.006145 Time after variat. SCF: 106.9 Time prior to 1st pass: 106.9 Grid integrated density: 95.998626175004 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.21 62214942 Stack Space remaining (MW): 62.25 62254532 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -471.5967732238 -1.15D+03 9.57D+01 2.16D+00 215.4 d= 0,ls=0.0,diis 2 -468.9813880265 2.62D+00 3.01D+00 1.04D+01 358.6 d= 0,ls=0.5,diis 3 -469.0771258779 -9.57D-02 2.17D-01 1.10D+01 500.9 d= 0,ls=0.5,diis 4 -469.1171840050 -4.01D-02 5.52D-01 1.07D+01 645.8 d= 0,ls=0.5,diis 5 -469.1792156354 -6.20D-02 6.15D-01 1.04D+01 793.6 Resetting Diis d= 0,ls=0.5,diis 6 -469.2188134313 -3.96D-02 8.81D-01 1.01D+01 937.6 d= 0,ls=0.5,diis 7 -469.2465310139 -2.77D-02 9.93D+01 9.90D+00 1083.1 Grid integrated density: 96.000105042697 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 8 -471.7937922047 -2.55D+00 2.00D-03 6.45D-01 1191.8 Grid integrated density: 96.000099264278 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 9 -471.8795502013 -8.58D-02 7.53D-04 5.33D-02 1301.2 Grid integrated density: 96.000099629649 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 10 -471.8849388260 -5.39D-03 3.00D-04 6.87D-03 1409.6 Grid integrated density: 96.000099894518 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 11 -471.8858987703 -9.60D-04 1.34D-04 1.10D-03 1517.9 Grid integrated density: 96.000099898871 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 12 -471.8860956644 -1.97D-04 6.84D-05 1.43D-04 1626.5 Grid integrated density: 96.000099890496 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 13 -471.8861388086 -4.31D-05 3.62D-05 3.22D-05 1733.2 Grid integrated density: 96.000099879002 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 14 -471.8861520905 -1.33D-05 1.97D-05 1.10D-05 1842.2 Grid integrated density: 96.000099863242 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 15 -471.8861569976 -4.91D-06 1.16D-05 3.66D-06 1946.5 Grid integrated density: 96.000099856389 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 16 -471.8861587511 -1.75D-06 6.94D-06 1.73D-06 2054.1 Grid integrated density: 96.000099851339 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 17 -471.8861594607 -7.10D-07 4.34D-06 7.72D-07 2163.8 Grid integrated density: 96.000099848597 Requested integration accuracy: 0.10E-05 Grid integrated density: 96.000099848597 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.21 62209126 Stack Space remaining (MW): 62.25 62254532 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -471.8910469496 -4.89D-03 2.67D-04 1.59D-03 2390.7 Grid integrated density: 96.000100194788 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 2 -471.8914140150 -3.67D-04 1.53D-04 2.74D-04 2522.9 Grid integrated density: 96.000100195384 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 3 -471.8914792076 -6.52D-05 8.63D-05 6.52D-05 2656.1 Grid integrated density: 96.000100241029 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 4 -471.8914977445 -1.85D-05 4.79D-05 1.44D-05 2786.6 Grid integrated density: 96.000100256868 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 5 -471.8915029632 -5.22D-06 2.61D-05 3.83D-06 2916.8 Grid integrated density: 96.000100262103 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 6 -471.8915045804 -1.62D-06 1.41D-05 1.17D-06 3049.0 Grid integrated density: 96.000100263115 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 7 -471.8915051186 -5.38D-07 7.37D-06 3.87D-07 3180.0 Grid integrated density: 96.000100262609 Requested integration accuracy: 0.10E-05 Total DFT energy = -471.891505311971 One electron energy = -1978.875943245623 Coulomb energy = 902.884454968410 Exchange-Corr. energy = -74.260322198464 Nuclear repulsion energy = 678.263234137212 COSMO energy = 0.097071026494 Numeric. integr. density = 96.000100262609 Total iterative time = 3193.0s COSMO solvation results ----------------------- gas phase energy = -471.886159748492 sol phase energy = -471.891505311971 (electrostatic) solvation energy = 0.005345563478 ( 3.35 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017844D+01 MO Center= 3.1D+00, -7.0D-01, 3.2D+00, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.564687 11 C s 292 0.452576 11 C s 300 0.074136 11 C s 304 -0.050706 11 C s 333 0.037296 12 C s 296 0.028552 11 C s Vector 2 Occ=2.000000D+00 E=-1.017204D+01 MO Center= 2.2D+00, 3.7D-01, 3.6D+00, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.564948 10 C s 263 0.452641 10 C s 271 0.064993 10 C s 267 0.032573 10 C s Vector 3 Occ=2.000000D+00 E=-1.016785D+01 MO Center= 1.8D+00, 1.4D+00, 2.5D+00, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.564954 9 C s 234 0.452739 9 C s 242 0.068620 9 C s 238 0.029608 9 C s Vector 4 Occ=2.000000D+00 E=-1.016524D+01 MO Center= -2.5D+00, -1.5D+00, -3.9D+00, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.564918 2 C s 31 0.452780 2 C s 39 0.074198 2 C s 35 0.028571 2 C s Vector 5 Occ=2.000000D+00 E=-1.016487D+01 MO Center= 4.4D+00, -8.7D-01, 3.7D+00, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.564762 12 C s 321 0.452820 12 C s 329 0.060946 12 C s 325 0.036288 12 C s 304 -0.034273 11 C s Vector 6 Occ=2.000000D+00 E=-1.016307D+01 MO Center= 5.9D-01, 1.7D+00, 2.9D-01, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.552592 7 C s 176 0.442831 7 C s 204 0.107351 8 C s 205 0.086070 8 C s 184 0.066240 7 C s 146 0.050880 6 C s 147 0.040827 6 C s 180 0.029921 7 C s Vector 7 Occ=2.000000D+00 E=-1.016249D+01 MO Center= 9.9D-01, 7.8D-01, 1.3D+00, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.554672 8 C s 205 0.444376 8 C s 175 -0.105635 7 C s 176 -0.084606 7 C s 213 0.068530 8 C s 209 0.028265 8 C s Vector 8 Occ=2.000000D+00 E=-1.016197D+01 MO Center= -7.1D-01, 9.5D-01, -8.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.437655 6 C s 147 0.350702 6 C s 117 0.338288 5 C s 118 0.271108 5 C s 88 0.100063 4 C s 89 0.080259 4 C s 155 0.054532 6 C s 126 0.044362 5 C s 175 -0.043889 7 C s 59 0.037980 3 C s Vector 9 Occ=2.000000D+00 E=-1.016179D+01 MO Center= -1.4D+00, 2.8D-01, -1.5D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 -0.294891 6 C s 88 0.288462 4 C s 59 0.275792 3 C s 117 0.268987 5 C s 147 -0.236256 6 C s 89 0.231173 4 C s 60 0.221093 3 C s 118 0.215559 5 C s 155 -0.042839 6 C s 97 0.036765 4 C s Vector 10 Occ=2.000000D+00 E=-1.016171D+01 MO Center= -1.5D+00, -2.3D-01, -1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.420620 3 C s 60 0.336991 3 C s 117 -0.316291 5 C s 118 -0.253363 5 C s 146 0.186786 6 C s 147 0.149581 6 C s 88 0.084971 4 C s 89 0.068131 4 C s 68 0.057991 3 C s 126 -0.040600 5 C s Vector 11 Occ=2.000000D+00 E=-1.016148D+01 MO Center= -2.1D+00, -7.2D-03, -1.9D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.468039 4 C s 89 0.374992 4 C s 59 -0.254530 3 C s 60 -0.203913 3 C s 117 -0.180746 5 C s 118 -0.144810 5 C s 97 0.056578 4 C s 146 0.054406 6 C s 147 0.043649 6 C s 68 -0.032331 3 C s Vector 12 Occ=2.000000D+00 E=-1.015742D+01 MO Center= -3.9D+00, -2.1D+00, -3.5D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565128 1 C s 2 0.453008 1 C s 10 0.070500 1 C s 43 -0.047228 2 C s 6 0.029970 1 C s 14 0.027230 1 C s Vector 13 Occ=2.000000D+00 E=-8.192106D-01 MO Center= 9.3D-01, 6.2D-01, 1.2D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.191709 9 C s 209 0.187275 8 C s 267 0.183805 10 C s 180 0.170621 7 C s 296 0.155169 11 C s 151 0.150354 6 C s 122 0.132732 5 C s 93 0.107872 4 C s 325 0.093122 12 C s 64 0.086881 3 C s Vector 14 Occ=2.000000D+00 E=-8.078094D-01 MO Center= -3.0D-01, -1.9D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.194802 4 C s 64 0.189895 3 C s 267 -0.167809 10 C s 296 -0.167255 11 C s 122 0.162590 5 C s 35 0.152313 2 C s 238 -0.119962 9 C s 151 0.114557 6 C s 325 -0.111325 12 C s 6 0.092833 1 C s Vector 15 Occ=2.000000D+00 E=-7.875599D-01 MO Center= 1.4D-02, -1.5D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 -0.193307 7 C s 35 0.191443 2 C s 296 0.175621 11 C s 64 0.159525 3 C s 151 -0.156995 6 C s 325 0.141379 12 C s 6 0.133839 1 C s 209 -0.133171 8 C s 267 0.110000 10 C s 300 0.078652 11 C s Vector 16 Occ=2.000000D+00 E=-7.601234D-01 MO Center= 2.4D-02, -1.6D-01, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 -0.186626 5 C s 35 0.173663 2 C s 325 -0.173855 12 C s 209 0.169031 8 C s 238 0.160902 9 C s 296 -0.159342 11 C s 6 0.157321 1 C s 93 -0.114055 4 C s 151 -0.113687 6 C s 300 -0.073292 11 C s Vector 17 Occ=2.000000D+00 E=-7.288096D-01 MO Center= 1.0D-01, 4.0D-02, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.185143 4 C s 325 0.179963 12 C s 180 0.175496 7 C s 6 0.169626 1 C s 238 -0.169903 9 C s 151 0.132335 6 C s 267 -0.131019 10 C s 35 0.115278 2 C s 296 0.103591 11 C s 64 -0.081051 3 C s Vector 18 Occ=2.000000D+00 E=-6.903538D-01 MO Center= -3.4D-01, -2.7D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.204828 1 C s 64 -0.191620 3 C s 267 0.187433 10 C s 209 -0.163489 8 C s 325 -0.151541 12 C s 122 0.143750 5 C s 151 0.138869 6 C s 180 -0.091206 7 C s 93 -0.081650 4 C s 10 0.077843 1 C s Vector 19 Occ=2.000000D+00 E=-6.596247D-01 MO Center= -6.1D-01, -1.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.187673 1 C s 64 -0.173344 3 C s 267 -0.163133 10 C s 151 -0.149697 6 C s 209 0.148009 8 C s 122 0.138195 5 C s 325 0.124939 12 C s 93 0.118345 4 C s 72 0.110061 3 C s 180 -0.095138 7 C s Vector 20 Occ=2.000000D+00 E=-6.167902D-01 MO Center= -1.9D-01, 2.0D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.183740 4 C s 238 -0.182795 9 C s 180 0.176410 7 C s 35 -0.146656 2 C s 325 -0.130734 12 C s 6 0.119645 1 C s 122 -0.118455 5 C s 267 0.116584 10 C s 151 -0.102747 6 C s 184 0.080282 7 C s Vector 21 Occ=2.000000D+00 E=-5.973692D-01 MO Center= 5.3D-01, 3.0D-01, 6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.197118 9 C s 209 0.186607 8 C s 122 0.147089 5 C s 325 -0.132270 12 C s 35 0.129680 2 C s 296 0.116028 11 C s 151 -0.089707 6 C s 6 -0.086033 1 C s 93 -0.085273 4 C s 269 -0.069520 10 C py Vector 22 Occ=2.000000D+00 E=-5.768567D-01 MO Center= -8.8D-01, -2.0D-03, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.185105 2 C s 180 0.174799 7 C s 64 -0.154888 3 C s 151 -0.147039 6 C s 209 -0.124525 8 C s 6 -0.107491 1 C s 39 0.072264 2 C s 380 0.071536 16 H s 480 0.071742 26 H s 122 0.069013 5 C s Vector 23 Occ=2.000000D+00 E=-5.579753D-01 MO Center= -8.0D-01, 6.6D-03, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.165932 4 C s 64 0.159076 3 C s 122 0.158637 5 C s 151 -0.145326 6 C s 35 -0.114334 2 C s 180 0.102625 7 C s 296 -0.097426 11 C s 430 -0.084517 21 H s 410 0.080555 19 H s 440 0.076662 22 H s Vector 24 Occ=2.000000D+00 E=-5.489711D-01 MO Center= 2.4D+00, -7.3D-02, 2.6D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.228157 11 C s 325 -0.160831 12 C s 267 -0.149964 10 C s 300 0.123482 11 C s 238 0.120121 9 C s 209 -0.115455 8 C s 560 0.113541 34 H s 329 -0.103568 12 C s 570 -0.096682 35 H s 559 0.093553 34 H s Vector 25 Occ=2.000000D+00 E=-4.822656D-01 MO Center= 1.9D+00, 4.0D-01, 2.2D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 268 0.136305 10 C px 239 0.109095 9 C px 298 0.099426 11 C py 264 0.095365 10 C px 327 0.093617 12 C py 530 0.092034 31 H s 540 -0.092330 32 H s 580 -0.090537 36 H s 560 -0.085389 34 H s 181 0.082076 7 C px Vector 26 Occ=2.000000D+00 E=-4.672791D-01 MO Center= 3.6D-01, -6.8D-02, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 580 0.101398 36 H s 326 0.096300 12 C px 152 0.087961 6 C px 400 -0.081302 18 H s 327 -0.080422 12 C py 124 -0.079179 5 C py 420 0.078695 20 H s 579 0.075726 36 H s 183 -0.074306 7 C pz 299 -0.073424 11 C pz Vector 27 Occ=2.000000D+00 E=-4.607001D-01 MO Center= -2.1D-01, -1.6D-01, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.115181 3 C px 326 0.100229 12 C px 400 0.091068 18 H s 210 0.089536 8 C px 72 0.089050 3 C s 94 0.088151 4 C px 181 0.084045 7 C px 275 0.082389 10 C s 490 0.082644 27 H s 61 0.080749 3 C px Vector 28 Occ=2.000000D+00 E=-4.568928D-01 MO Center= -8.2D-01, 2.1D-02, -9.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.119141 6 C py 124 0.116218 5 C py 66 -0.098712 3 C py 450 0.087023 23 H s 460 0.086963 24 H s 275 -0.085973 10 C s 149 0.084730 6 C py 38 0.082801 2 C pz 120 0.083113 5 C py 380 -0.083044 16 H s Vector 29 Occ=2.000000D+00 E=-4.502320D-01 MO Center= -1.3D+00, -7.3D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.155908 2 C py 72 -0.140989 3 C s 275 -0.124098 10 C s 390 -0.119694 17 H s 33 0.110751 2 C py 8 0.106609 1 C py 360 0.104152 14 H s 389 -0.085450 17 H s 41 0.084616 2 C py 380 0.081589 16 H s Vector 30 Occ=2.000000D+00 E=-4.325283D-01 MO Center= 1.1D+00, 1.6D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 0.128716 10 C py 570 -0.111403 35 H s 212 -0.108676 8 C pz 328 -0.099942 12 C pz 550 0.097621 33 H s 265 0.088738 10 C py 327 -0.083313 12 C py 297 0.082688 11 C px 239 0.079670 9 C px 182 -0.079037 7 C py Vector 31 Occ=2.000000D+00 E=-4.239753D-01 MO Center= 2.2D-01, 2.7D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.137847 7 C px 275 0.134679 10 C s 270 0.119687 10 C pz 154 -0.100676 6 C pz 177 0.096396 7 C px 304 -0.094153 11 C s 490 0.086173 27 H s 185 0.083168 7 C px 266 0.081969 10 C pz 326 -0.082160 12 C px Vector 32 Occ=2.000000D+00 E=-4.155584D-01 MO Center= -9.2D-01, -3.2D-01, -9.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.121274 1 C pz 153 -0.118046 6 C py 211 0.098776 8 C py 350 -0.098949 13 H s 297 -0.096043 11 C px 370 0.094434 15 H s 72 -0.088846 3 C s 123 0.089024 5 C px 38 0.087320 2 C pz 5 0.086592 1 C pz Vector 33 Occ=2.000000D+00 E=-4.061999D-01 MO Center= -4.0D-01, 1.9D-02, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.118537 6 C px 36 0.112956 2 C px 275 -0.113258 10 C s 67 -0.112299 3 C pz 72 -0.110636 3 C s 94 -0.103178 4 C px 125 0.101518 5 C pz 130 0.098022 5 C s 7 -0.087389 1 C px 183 -0.083630 7 C pz Vector 34 Occ=2.000000D+00 E=-3.934855D-01 MO Center= -1.6D-01, -8.5D-02, 1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.128793 9 C py 275 0.123787 10 C s 297 -0.106580 11 C px 9 -0.105347 1 C pz 72 0.104875 3 C s 182 -0.101083 7 C py 370 -0.095526 15 H s 124 0.091850 5 C py 236 0.088375 9 C py 270 0.088209 10 C pz Vector 35 Occ=2.000000D+00 E=-3.839432D-01 MO Center= -6.8D-01, -2.7D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 360 0.116227 14 H s 268 0.115110 10 C px 96 0.113800 4 C pz 9 0.112887 1 C pz 154 -0.108110 6 C pz 540 -0.097221 32 H s 210 -0.094548 8 C px 43 0.087899 2 C s 359 0.083671 14 H s 5 0.081097 1 C pz Vector 36 Occ=2.000000D+00 E=-3.756236D-01 MO Center= 8.6D-01, 9.3D-02, 1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.146072 9 C pz 570 0.105115 35 H s 520 0.101665 30 H s 237 0.100505 9 C pz 245 0.095590 9 C pz 72 0.094620 3 C s 560 0.094824 34 H s 36 -0.093465 2 C px 94 0.091668 4 C px 327 0.085080 12 C py Vector 37 Occ=2.000000D+00 E=-3.702287D-01 MO Center= -4.6D-01, -1.5D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.128814 1 C py 240 -0.110531 9 C py 270 -0.109062 10 C pz 153 -0.105829 6 C py 95 0.103478 4 C py 66 -0.101263 3 C py 460 -0.100161 24 H s 370 -0.095819 15 H s 4 0.092136 1 C py 12 0.088392 1 C py Vector 38 Occ=2.000000D+00 E=-3.603838D-01 MO Center= -4.0D-01, -2.3D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.106569 1 C pz 268 -0.099456 10 C px 360 0.099757 14 H s 500 0.096204 28 H s 450 -0.088318 23 H s 125 -0.087114 5 C pz 181 -0.087146 7 C px 38 -0.085765 2 C pz 390 0.083540 17 H s 36 0.077826 2 C px Vector 39 Occ=2.000000D+00 E=-3.462521D-01 MO Center= 1.7D-01, 7.0D-02, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 530 -0.121763 31 H s 72 -0.119963 3 C s 269 0.119815 10 C py 43 0.118655 2 C s 36 0.104278 2 C px 7 -0.099813 1 C px 65 -0.095399 3 C px 123 0.093644 5 C px 152 -0.093616 6 C px 239 -0.090054 9 C px Vector 40 Occ=2.000000D+00 E=-3.453708D-01 MO Center= -1.4D+00, -1.8D-01, -1.3D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 182 0.122824 7 C py 380 -0.120411 16 H s 370 -0.113729 15 H s 440 0.110099 22 H s 37 -0.108072 2 C py 430 0.107107 21 H s 8 0.099925 1 C py 96 -0.090280 4 C pz 379 -0.088123 16 H s 186 0.085177 7 C py Vector 41 Occ=2.000000D+00 E=-3.375587D-01 MO Center= -1.0D-01, 1.9D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 480 0.122824 26 H s 470 0.114890 25 H s 7 0.111421 1 C px 36 -0.107895 2 C px 183 0.090075 7 C pz 479 0.089350 26 H s 400 0.088632 18 H s 181 -0.087164 7 C px 469 0.083281 25 H s 298 -0.079523 11 C py Vector 42 Occ=2.000000D+00 E=-3.282413D-01 MO Center= -3.8D-01, -9.8D-02, -4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.140257 9 C px 37 0.118403 2 C py 210 -0.118066 8 C px 66 -0.113947 3 C py 530 0.107796 31 H s 243 0.100602 9 C px 235 0.098097 9 C px 510 0.093616 29 H s 400 -0.093031 18 H s 65 -0.091673 3 C px Vector 43 Occ=2.000000D+00 E=-3.246227D-01 MO Center= -1.6D+00, -5.8D-01, -2.0D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 410 0.150355 19 H s 380 0.138101 16 H s 38 -0.136601 2 C pz 67 0.129486 3 C pz 409 0.110031 19 H s 430 0.110010 21 H s 43 0.107044 2 C s 71 0.102245 3 C pz 379 0.100162 16 H s 42 -0.096241 2 C pz Vector 44 Occ=2.000000D+00 E=-3.205212D-01 MO Center= 1.4D+00, 6.1D-01, 1.6D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 500 -0.147180 28 H s 520 -0.140200 30 H s 211 0.135795 8 C py 499 -0.108073 28 H s 182 -0.103707 7 C py 215 0.103289 8 C py 480 -0.102578 26 H s 519 -0.099101 30 H s 298 -0.097038 11 C py 269 0.095103 10 C py Vector 45 Occ=2.000000D+00 E=-3.123557D-01 MO Center= -3.0D-01, 7.7D-01, -2.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 460 -0.141839 24 H s 440 -0.136321 22 H s 124 0.132289 5 C py 212 0.132452 8 C pz 153 -0.116873 6 C py 128 0.103767 5 C py 183 -0.102610 7 C pz 459 -0.100727 24 H s 216 0.099169 8 C pz 439 -0.099446 22 H s Vector 46 Occ=2.000000D+00 E=-3.086635D-01 MO Center= -6.9D-01, 3.9D-01, -7.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.116062 4 C pz 154 0.114385 6 C pz 125 -0.112909 5 C pz 181 -0.109794 7 C px 38 0.107084 2 C pz 183 -0.105844 7 C pz 95 0.102462 4 C py 67 -0.099771 3 C pz 241 -0.095285 9 C pz 124 -0.094243 5 C py Vector 47 Occ=2.000000D+00 E=-3.060239D-01 MO Center= -1.5D+00, 1.1D-01, -1.7D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.146919 6 C px 420 -0.139180 20 H s 123 -0.135627 5 C px 94 0.132003 4 C px 400 -0.116993 18 H s 65 -0.115475 3 C px 156 0.105691 6 C px 127 -0.104302 5 C px 450 0.104799 23 H s 148 0.100992 6 C px Vector 48 Occ=2.000000D+00 E=-2.683380D-01 MO Center= 3.5D+00, -5.7D-01, 3.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 328 0.188291 12 C pz 332 0.172920 12 C pz 299 0.166168 11 C pz 327 -0.161806 12 C py 298 -0.149057 11 C py 303 0.143681 11 C pz 331 -0.144112 12 C py 302 -0.130742 11 C py 324 0.126318 12 C pz 295 0.110628 11 C pz Vector 49 Occ=0.000000D+00 E=-9.653058D-03 MO Center= 1.9D+00, 1.5D-02, 2.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.718673 10 C s 159 1.407361 6 C s 188 0.999070 7 C s 306 -0.950703 11 C py 14 0.923487 1 C s 304 -0.874066 11 C s 542 -0.785892 32 H s 522 -0.709167 30 H s 562 -0.633224 34 H s 72 0.610817 3 C s Vector 50 Occ=0.000000D+00 E=-5.269627D-03 MO Center= -1.6D+00, -1.3D+00, -2.1D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.218401 1 C s 101 1.125922 4 C s 392 -1.036746 17 H s 44 0.961677 2 C px 104 -0.938965 4 C pz 352 -0.857533 13 H s 304 0.810005 11 C s 362 -0.767873 14 H s 402 -0.730958 18 H s 159 0.665154 6 C s Vector 51 Occ=0.000000D+00 E= 1.375973D-03 MO Center= 2.1D+00, -3.4D-01, 1.1D+00, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.859156 10 C s 14 -2.934910 1 C s 333 2.051711 12 C s 101 -1.998169 4 C s 43 1.667591 2 C s 304 -1.649398 11 C s 159 1.522777 6 C s 130 -1.377027 5 C s 72 1.367794 3 C s 307 -1.132681 11 C pz Vector 52 Occ=0.000000D+00 E= 3.441562D-03 MO Center= -1.3D-02, 6.4D-01, -3.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.227392 10 C s 72 2.407078 3 C s 304 -2.053347 11 C s 130 -1.863685 5 C s 43 -1.751925 2 C s 562 -1.599952 34 H s 462 1.513687 24 H s 306 -1.226271 11 C py 333 1.205234 12 C s 246 -1.003445 9 C s Vector 53 Occ=0.000000D+00 E= 3.704451D-03 MO Center= -7.7D-01, 7.5D-02, -4.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.043886 2 C s 14 -1.700298 1 C s 101 -1.607798 4 C s 130 -1.612973 5 C s 333 1.313420 12 C s 191 -1.262448 7 C pz 452 1.129478 23 H s 442 0.986532 22 H s 392 -0.975610 17 H s 472 -0.917143 25 H s Vector 54 Occ=0.000000D+00 E= 9.534346D-03 MO Center= 6.4D-01, 1.1D-01, 9.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 3.067802 12 C s 304 -2.900385 11 C s 275 2.691888 10 C s 43 -2.302112 2 C s 14 2.141508 1 C s 220 1.788496 8 C pz 246 -1.655827 9 C s 552 -1.624813 33 H s 75 -1.295160 3 C pz 572 -1.240265 35 H s Vector 55 Occ=0.000000D+00 E= 1.607866D-02 MO Center= 9.0D-01, -6.1D-01, 7.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.624729 2 C s 275 -2.195775 10 C s 304 2.053257 11 C s 582 1.914415 36 H s 14 -1.876094 1 C s 246 1.669394 9 C s 333 -1.629461 12 C s 522 -1.550845 30 H s 392 -1.324012 17 H s 432 1.071259 21 H s Vector 56 Occ=0.000000D+00 E= 1.730035D-02 MO Center= -7.5D-01, -8.8D-02, -1.1D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.809042 2 C s 14 -4.698112 1 C s 275 2.908758 10 C s 101 -2.527320 4 C s 542 -1.785272 32 H s 382 -1.765161 16 H s 159 1.696618 6 C s 492 1.680681 27 H s 217 -1.486453 8 C s 246 -1.331624 9 C s Vector 57 Occ=0.000000D+00 E= 2.752551D-02 MO Center= 6.5D-02, -6.9D-01, 3.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.375695 11 C s 333 -3.189515 12 C s 275 -2.832653 10 C s 246 2.270877 9 C s 572 2.260016 35 H s 352 -2.159720 13 H s 72 -1.754049 3 C s 422 1.518187 20 H s 130 1.385471 5 C s 335 -1.241877 12 C py Vector 58 Occ=0.000000D+00 E= 2.975866D-02 MO Center= 3.4D-01, -2.0D-01, 1.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.889126 2 C s 392 -2.523429 17 H s 482 -2.470060 26 H s 275 -2.299576 10 C s 582 -2.298833 36 H s 130 2.277469 5 C s 72 -2.145352 3 C s 191 2.035000 7 C pz 160 1.817869 6 C px 218 1.802110 8 C px Vector 59 Occ=0.000000D+00 E= 3.335552D-02 MO Center= -5.0D-01, 5.0D-01, -2.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.341142 10 C s 43 -5.730414 2 C s 14 4.143760 1 C s 304 -3.907993 11 C s 246 -3.431995 9 C s 462 -2.679262 24 H s 217 -2.632261 8 C s 159 2.164080 6 C s 452 2.126653 23 H s 161 2.087657 6 C py Vector 60 Occ=0.000000D+00 E= 4.005493D-02 MO Center= 2.6D-01, 4.4D-02, 4.1D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 432 3.160687 21 H s 562 3.019215 34 H s 275 2.911157 10 C s 412 2.818895 19 H s 72 2.774149 3 C s 304 -2.578585 11 C s 422 -2.565986 20 H s 552 2.535572 33 H s 402 -2.428506 18 H s 104 2.404445 4 C pz Vector 61 Occ=0.000000D+00 E= 4.129914D-02 MO Center= -4.8D-01, -2.0D-02, -7.2D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.287591 2 C s 14 -3.795166 1 C s 442 -3.348646 22 H s 452 3.004927 23 H s 132 -2.919887 5 C py 472 2.715331 25 H s 161 2.665848 6 C py 382 -2.557774 16 H s 462 -2.525311 24 H s 502 2.426003 28 H s Vector 62 Occ=0.000000D+00 E= 4.451303D-02 MO Center= 7.9D-01, -5.1D-01, 5.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 582 4.025989 36 H s 402 3.426204 18 H s 522 3.338288 30 H s 572 -3.276689 35 H s 306 -2.810272 11 C py 335 2.680116 12 C py 562 -2.645978 34 H s 14 -2.364298 1 C s 247 2.369174 9 C px 130 2.316203 5 C s Vector 63 Occ=0.000000D+00 E= 4.745177D-02 MO Center= -7.8D-01, -7.5D-01, -6.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.504213 3 C s 392 4.123520 17 H s 275 -3.946610 10 C s 43 -3.748847 2 C s 333 3.758441 12 C s 159 -3.360599 6 C s 542 3.019008 32 H s 217 2.936253 8 C s 104 2.489661 4 C pz 45 2.464600 2 C py Vector 64 Occ=0.000000D+00 E= 5.331955D-02 MO Center= -7.1D-01, -2.0D-01, -5.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.822990 10 C s 432 -3.682122 21 H s 422 3.477864 20 H s 333 -3.372419 12 C s 562 3.204541 34 H s 502 -2.791167 28 H s 103 2.721164 4 C py 372 -2.642304 15 H s 402 2.587483 18 H s 130 -2.499337 5 C s Vector 65 Occ=0.000000D+00 E= 5.658672D-02 MO Center= -1.0D+00, 6.8D-03, -6.6D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.079134 11 C s 43 -3.425192 2 C s 552 -2.983904 33 H s 362 2.911654 14 H s 572 2.709263 35 H s 275 -2.673154 10 C s 246 2.155953 9 C s 352 -2.125644 13 H s 101 2.034589 4 C s 277 2.034263 10 C py Vector 66 Occ=0.000000D+00 E= 6.242831D-02 MO Center= 2.4D-01, 2.5D-02, 8.8D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.470336 2 C s 14 -7.432737 1 C s 101 -4.640735 4 C s 402 4.455895 18 H s 304 -3.925165 11 C s 333 3.932770 12 C s 552 -3.809338 33 H s 532 3.500579 31 H s 246 -3.027428 9 C s 75 2.926601 3 C pz Vector 67 Occ=0.000000D+00 E= 6.458195D-02 MO Center= 1.1D-01, -9.6D-01, 8.3D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 562 4.124408 34 H s 582 -3.555131 36 H s 372 3.271631 15 H s 482 3.003953 26 H s 275 -2.966903 10 C s 43 -2.762488 2 C s 382 2.759460 16 H s 101 2.744950 4 C s 512 -2.750825 29 H s 306 2.716039 11 C py Vector 68 Occ=0.000000D+00 E= 7.056939D-02 MO Center= 2.0D-01, -4.8D-01, 3.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.490150 10 C s 72 6.500045 3 C s 333 -4.477455 12 C s 217 -4.377209 8 C s 512 4.126578 29 H s 542 -3.516506 32 H s 392 3.151041 17 H s 532 -2.851187 31 H s 352 -2.708045 13 H s 462 2.627229 24 H s Vector 69 Occ=0.000000D+00 E= 7.479910D-02 MO Center= -3.0D-01, 2.5D-02, -2.2D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.044708 3 C s 502 6.589485 28 H s 512 -6.121837 29 H s 442 5.790075 22 H s 333 5.445540 12 C s 452 -5.352923 23 H s 482 5.166326 26 H s 130 -5.115468 5 C s 191 -5.109662 7 C pz 562 -4.618282 34 H s Vector 70 Occ=0.000000D+00 E= 8.024100D-02 MO Center= -2.3D-01, 3.7D-01, 5.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.197275 1 C s 552 -4.267148 33 H s 522 4.192459 30 H s 275 -3.767494 10 C s 472 3.293154 25 H s 512 -3.276288 29 H s 572 3.187997 35 H s 402 -2.988530 18 H s 582 -2.628200 36 H s 422 2.525170 20 H s Vector 71 Occ=0.000000D+00 E= 8.094213D-02 MO Center= -1.3D-01, -1.4D-01, -8.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 6.443964 12 C s 462 5.777982 24 H s 72 -5.671162 3 C s 101 5.590155 4 C s 304 -5.435060 11 C s 43 -5.202992 2 C s 130 4.875806 5 C s 220 4.761837 8 C pz 412 4.730357 19 H s 275 -4.241388 10 C s Vector 72 Occ=0.000000D+00 E= 8.942682D-02 MO Center= -4.4D-01, 2.4D-01, -3.7D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.730924 2 C s 101 -7.603504 4 C s 432 4.950335 21 H s 72 -4.899101 3 C s 217 3.751842 8 C s 452 -3.605244 23 H s 162 -3.559601 6 C pz 382 -3.378160 16 H s 462 -3.289353 24 H s 131 -3.092081 5 C px Vector 73 Occ=0.000000D+00 E= 9.205374D-02 MO Center= 5.7D-02, 7.9D-02, -1.7D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.702278 2 C s 14 -9.695584 1 C s 72 -9.204586 3 C s 304 6.191877 11 C s 472 -6.218707 25 H s 101 -4.384025 4 C s 130 4.402358 5 C s 333 -4.320609 12 C s 482 -3.972242 26 H s 402 3.805084 18 H s Vector 74 Occ=0.000000D+00 E= 9.751235D-02 MO Center= 3.7D-02, -5.1D-01, 1.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.361590 3 C s 275 -7.561091 10 C s 159 -7.517063 6 C s 14 -5.754715 1 C s 104 5.627724 4 C pz 333 5.000553 12 C s 422 -4.573632 20 H s 131 4.211165 5 C px 402 -3.903997 18 H s 43 -3.665534 2 C s Vector 75 Occ=0.000000D+00 E= 1.037013D-01 MO Center= 9.9D-02, -2.2D-01, 3.0D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.996297 3 C s 333 -9.793894 12 C s 462 -6.688426 24 H s 275 6.258568 10 C s 220 -5.922225 8 C pz 188 -5.540150 7 C s 43 -5.503609 2 C s 502 -5.523579 28 H s 304 5.188431 11 C s 104 5.140848 4 C pz Vector 76 Occ=0.000000D+00 E= 1.054937D-01 MO Center= -9.4D-01, -2.2D-01, -1.5D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 14.857906 11 C s 333 -9.813518 12 C s 43 8.528113 2 C s 75 7.915620 3 C pz 220 -7.906908 8 C pz 14 7.775364 1 C s 246 6.715938 9 C s 72 -6.017768 3 C s 44 5.520571 2 C px 104 -4.213034 4 C pz Vector 77 Occ=0.000000D+00 E= 1.112448D-01 MO Center= 4.2D-01, -2.1D-01, 9.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.695133 1 C s 131 -5.725547 5 C px 104 -5.549552 4 C pz 43 -5.372027 2 C s 442 5.389898 22 H s 412 -5.323565 19 H s 562 4.457726 34 H s 74 -3.791811 3 C py 189 -3.702744 7 C px 482 -3.672251 26 H s Vector 78 Occ=0.000000D+00 E= 1.121965D-01 MO Center= 9.3D-02, -1.7D-01, -3.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 7.566465 12 C s 304 -6.750218 11 C s 275 -6.584986 10 C s 217 4.909206 8 C s 159 -4.858790 6 C s 131 4.821566 5 C px 103 4.244165 4 C py 72 3.844725 3 C s 218 3.712404 8 C px 104 3.602120 4 C pz Vector 79 Occ=0.000000D+00 E= 1.157859D-01 MO Center= -1.3D+00, -4.8D-01, -1.6D+00, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.899984 2 C s 275 -9.514370 10 C s 130 8.912065 5 C s 14 -7.959382 1 C s 304 7.397307 11 C s 333 -6.991675 12 C s 72 -5.275132 3 C s 191 4.953335 7 C pz 46 4.691306 2 C pz 422 4.687185 20 H s Vector 80 Occ=0.000000D+00 E= 1.175389D-01 MO Center= -5.9D-01, 2.1D-01, 6.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.978391 3 C s 402 -5.381526 18 H s 362 4.376647 14 H s 14 -3.956621 1 C s 542 3.925816 32 H s 333 -3.600559 12 C s 472 3.582323 25 H s 75 -3.539111 3 C pz 512 -3.348999 29 H s 159 -3.316437 6 C s Vector 81 Occ=0.000000D+00 E= 1.191507D-01 MO Center= 3.0D-01, 1.0D+00, 6.0D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.897068 10 C s 304 -14.040111 11 C s 72 11.028939 3 C s 130 -5.739075 5 C s 306 -5.055780 11 C py 276 5.020010 10 C px 482 -4.748088 26 H s 159 4.681339 6 C s 188 4.678313 7 C s 103 4.157206 4 C py Vector 82 Occ=0.000000D+00 E= 1.208191D-01 MO Center= 5.8D-01, 5.8D-02, 6.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 23.655981 11 C s 275 -19.522688 10 C s 333 -14.121147 12 C s 246 10.517798 9 C s 72 -9.403886 3 C s 130 8.671698 5 C s 159 -6.369537 6 C s 188 -6.116605 7 C s 552 5.986965 33 H s 306 5.777361 11 C py Vector 83 Occ=0.000000D+00 E= 1.222784D-01 MO Center= -5.6D-01, -1.7D-01, -6.9D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.033226 2 C s 101 -12.194544 4 C s 333 8.801066 12 C s 14 -8.107326 1 C s 75 5.228992 3 C pz 130 -5.037058 5 C s 472 -4.615164 25 H s 72 -4.396750 3 C s 305 -4.130725 11 C px 277 3.996820 10 C py Vector 84 Occ=0.000000D+00 E= 1.261461D-01 MO Center= -7.0D-01, -3.3D-01, -6.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.419871 10 C s 43 6.493517 2 C s 333 -6.212703 12 C s 462 -4.507039 24 H s 306 -4.184943 11 C py 101 -4.149435 4 C s 305 4.031146 11 C px 161 3.837552 6 C py 159 3.797136 6 C s 46 3.759574 2 C pz Vector 85 Occ=0.000000D+00 E= 1.277962D-01 MO Center= 8.6D-02, -4.6D-01, -4.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.922240 10 C s 101 -7.507866 4 C s 130 -5.725021 5 C s 75 5.644709 3 C pz 217 -4.523305 8 C s 44 4.357751 2 C px 103 4.164828 4 C py 304 -4.034113 11 C s 246 -3.748099 9 C s 278 -3.718705 10 C pz Vector 86 Occ=0.000000D+00 E= 1.316300D-01 MO Center= -6.4D-02, 1.7D-02, 1.2D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -9.051657 12 C s 304 8.834920 11 C s 14 -6.671450 1 C s 275 -4.943522 10 C s 191 4.428401 7 C pz 130 4.199071 5 C s 432 4.038993 21 H s 161 3.873908 6 C py 160 3.837469 6 C px 220 -3.752268 8 C pz Vector 87 Occ=0.000000D+00 E= 1.322433D-01 MO Center= 4.4D-01, 5.6D-02, 6.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.229711 2 C s 275 -11.241879 10 C s 130 11.157262 5 C s 72 -10.718775 3 C s 333 -6.704997 12 C s 160 6.494872 6 C px 191 6.363958 7 C pz 249 6.178234 9 C pz 472 -5.095844 25 H s 277 -4.477545 10 C py Vector 88 Occ=0.000000D+00 E= 1.344168D-01 MO Center= -3.8D-01, 1.2D-01, -9.5D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.831975 2 C s 14 -8.080112 1 C s 131 -5.759901 5 C px 512 5.015697 29 H s 249 4.773525 9 C pz 492 4.497276 27 H s 277 -4.392170 10 C py 101 -4.358054 4 C s 104 -4.375491 4 C pz 72 -4.185863 3 C s Vector 89 Occ=0.000000D+00 E= 1.368653D-01 MO Center= 1.7D-01, 2.5D-01, 5.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.942405 3 C s 160 -7.413381 6 C px 130 -7.115030 5 C s 442 -6.992987 22 H s 276 -6.306514 10 C px 472 6.191482 25 H s 132 -6.134165 5 C py 333 5.762107 12 C s 247 5.361358 9 C px 462 -5.196428 24 H s Vector 90 Occ=0.000000D+00 E= 1.387671D-01 MO Center= -5.7D-01, 2.6D-01, -1.8D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 9.553106 12 C s 246 -7.889104 9 C s 304 -6.831270 11 C s 362 -5.162027 14 H s 305 -3.810149 11 C px 334 -3.620370 12 C px 217 -3.579403 8 C s 72 -3.498561 3 C s 522 3.444830 30 H s 159 3.156058 6 C s Vector 91 Occ=0.000000D+00 E= 1.402828D-01 MO Center= 1.8D+00, -5.7D-01, 1.4D+00, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.808479 3 C s 275 10.755393 10 C s 277 -7.791353 10 C py 305 6.772278 11 C px 130 -6.022537 5 C s 104 5.853009 4 C pz 14 -5.733379 1 C s 412 5.330373 19 H s 304 -5.239456 11 C s 333 -5.168244 12 C s Vector 92 Occ=0.000000D+00 E= 1.440499D-01 MO Center= 1.5D+00, -1.1D-02, 9.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.233079 10 C s 217 -11.354999 8 C s 72 -10.021319 3 C s 191 8.060438 7 C pz 246 -7.282120 9 C s 130 7.221011 5 C s 43 -6.975271 2 C s 159 6.608877 6 C s 14 6.497705 1 C s 161 5.990004 6 C py Vector 93 Occ=0.000000D+00 E= 1.453849D-01 MO Center= 8.6D-01, 6.9D-02, 1.3D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 8.358510 12 C s 43 8.311328 2 C s 275 -7.395098 10 C s 502 -6.994852 28 H s 305 -6.414658 11 C px 306 6.254831 11 C py 572 5.773772 35 H s 532 5.120259 31 H s 422 4.722835 20 H s 522 -4.483149 30 H s Vector 94 Occ=0.000000D+00 E= 1.501545D-01 MO Center= -7.4D-01, 3.6D-01, -9.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -8.979910 2 C s 14 8.456902 1 C s 275 -7.980246 10 C s 217 6.770890 8 C s 45 6.441782 2 C py 452 5.497999 23 H s 392 5.170394 17 H s 382 -4.907392 16 H s 130 -4.840961 5 C s 131 4.752903 5 C px Vector 95 Occ=0.000000D+00 E= 1.523614D-01 MO Center= 1.8D+00, -9.4D-03, 1.2D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.491853 2 C s 333 -10.325636 12 C s 72 -9.780208 3 C s 275 8.155894 10 C s 101 -8.021908 4 C s 305 7.237311 11 C px 159 6.649177 6 C s 277 -6.017489 10 C py 306 -6.039933 11 C py 336 5.775916 12 C pz Vector 96 Occ=0.000000D+00 E= 1.542574D-01 MO Center= -1.7D+00, -4.1D-01, -1.3D+00, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.892269 2 C s 14 -10.955087 1 C s 333 -11.003099 12 C s 101 -9.122705 4 C s 422 7.054698 20 H s 275 6.964124 10 C s 72 6.206226 3 C s 15 -6.123396 1 C px 75 5.333939 3 C pz 304 5.267853 11 C s Vector 97 Occ=0.000000D+00 E= 1.583745D-01 MO Center= -1.4D+00, -7.1D-01, -1.2D+00, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -14.650684 2 C s 275 14.517000 10 C s 14 14.171227 1 C s 130 -11.703174 5 C s 189 -7.255914 7 C px 512 6.826294 29 H s 161 -6.622386 6 C py 220 -6.141741 8 C pz 333 -6.111400 12 C s 101 -5.529828 4 C s Vector 98 Occ=0.000000D+00 E= 1.602938D-01 MO Center= -2.2D-01, 1.5D-01, -2.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 18.786318 12 C s 275 -13.329192 10 C s 304 -12.434814 11 C s 305 -8.800917 11 C px 217 7.176067 8 C s 552 -6.786641 33 H s 104 6.658361 4 C pz 220 6.536398 8 C pz 218 5.724857 8 C px 131 5.570025 5 C px Vector 99 Occ=0.000000D+00 E= 1.609608D-01 MO Center= 3.4D-01, -5.2D-02, 3.3D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.750156 10 C s 43 -10.098294 2 C s 333 -7.981490 12 C s 220 6.936841 8 C pz 247 6.591265 9 C px 522 6.526740 30 H s 502 6.348769 28 H s 512 -5.971603 29 H s 304 -5.866235 11 C s 402 5.858560 18 H s Vector 100 Occ=0.000000D+00 E= 1.628239D-01 MO Center= 3.2D-01, 5.2D-02, 6.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 17.808271 12 C s 275 -12.526441 10 C s 305 -12.161043 11 C px 552 -6.892523 33 H s 277 6.141239 10 C py 43 -5.674239 2 C s 101 5.327545 4 C s 246 -5.221869 9 C s 562 -5.179350 34 H s 542 4.828068 32 H s Vector 101 Occ=0.000000D+00 E= 1.665993D-01 MO Center= -5.3D-01, -8.5D-02, -6.1D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.125167 3 C s 333 -11.515778 12 C s 246 7.760838 9 C s 159 -6.495471 6 C s 130 -6.288946 5 C s 188 -6.278070 7 C s 412 -6.052129 19 H s 305 5.973273 11 C px 422 5.591616 20 H s 103 5.515969 4 C py Vector 102 Occ=0.000000D+00 E= 1.698727D-01 MO Center= 3.5D-01, -1.2D-01, 2.4D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.056478 1 C s 43 -13.898583 2 C s 44 8.267446 2 C px 275 7.086681 10 C s 104 -6.075131 4 C pz 160 -5.967393 6 C px 582 -5.930228 36 H s 335 -5.397675 12 C py 72 -5.240624 3 C s 562 5.241592 34 H s Vector 103 Occ=0.000000D+00 E= 1.742366D-01 MO Center= -1.2D+00, -8.0D-01, -1.3D+00, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 9.488198 8 C s 72 7.914135 3 C s 43 7.260175 2 C s 103 7.036663 4 C py 502 -6.922599 28 H s 246 6.840395 9 C s 191 -6.268443 7 C pz 130 -6.085343 5 C s 161 -5.997858 6 C py 372 -5.802585 15 H s Vector 104 Occ=0.000000D+00 E= 1.804765D-01 MO Center= 2.3D-01, -2.2D-01, 8.7D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 21.717279 12 C s 304 -18.556407 11 C s 72 -17.034641 3 C s 14 13.547096 1 C s 220 10.783044 8 C pz 246 -10.625561 9 C s 188 9.551937 7 C s 247 7.611236 9 C px 512 -7.612722 29 H s 104 -6.509545 4 C pz Vector 105 Occ=0.000000D+00 E= 1.814204D-01 MO Center= 4.0D-02, -1.3D-01, 3.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 28.585734 12 C s 304 -22.370013 11 C s 72 21.794208 3 C s 246 -17.071268 9 C s 275 15.433405 10 C s 130 -12.748839 5 C s 305 -9.791497 11 C px 249 -6.727419 9 C pz 217 -6.245693 8 C s 334 -6.162740 12 C px Vector 106 Occ=0.000000D+00 E= 1.836203D-01 MO Center= 7.8D-01, -6.6D-01, 8.5D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 12.645360 12 C s 304 -11.297474 11 C s 306 10.487344 11 C py 562 10.285245 34 H s 43 10.088570 2 C s 101 -8.396498 4 C s 275 -8.416429 10 C s 104 6.530666 4 C pz 432 6.049847 21 H s 422 -5.836449 20 H s Vector 107 Occ=0.000000D+00 E= 1.854548D-01 MO Center= -6.7D-01, -4.3D-01, -5.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.799436 10 C s 217 -10.792214 8 C s 159 10.515504 6 C s 472 -10.182551 25 H s 101 -8.693615 4 C s 246 -7.975873 9 C s 442 6.734855 22 H s 278 -6.441630 10 C pz 502 6.473183 28 H s 304 -5.718811 11 C s Vector 108 Occ=0.000000D+00 E= 1.880849D-01 MO Center= -1.7D-01, -1.9D-01, -3.2D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 34.982686 2 C s 14 -23.513368 1 C s 333 -16.408159 12 C s 101 -13.438097 4 C s 72 -11.717740 3 C s 512 10.934361 29 H s 402 9.511804 18 H s 304 8.837620 11 C s 130 8.137312 5 C s 442 -7.825697 22 H s Vector 109 Occ=0.000000D+00 E= 1.938153D-01 MO Center= 6.5D-01, 4.0D-01, -7.9D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.581821 1 C s 43 -19.104697 2 C s 304 14.065232 11 C s 333 -13.865308 12 C s 402 -11.670110 18 H s 472 11.682272 25 H s 275 11.456198 10 C s 249 -8.991336 9 C pz 44 8.492761 2 C px 246 8.361494 9 C s Vector 110 Occ=0.000000D+00 E= 1.986976D-01 MO Center= -7.9D-01, -9.1D-02, -7.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.006661 2 C s 14 -15.809917 1 C s 101 -14.868253 4 C s 130 -10.883371 5 C s 442 9.753906 22 H s 402 9.317855 18 H s 412 -8.826124 19 H s 72 8.406221 3 C s 75 7.771094 3 C pz 472 -7.332606 25 H s Vector 111 Occ=0.000000D+00 E= 1.994043D-01 MO Center= -1.1D+00, -3.6D-01, -8.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.955421 2 C s 130 -13.740205 5 C s 101 -13.253759 4 C s 512 -11.597979 29 H s 217 11.267849 8 C s 304 -10.587676 11 C s 72 10.052836 3 C s 74 8.726542 3 C py 472 8.187997 25 H s 159 -7.953211 6 C s Vector 112 Occ=0.000000D+00 E= 2.063657D-01 MO Center= -4.9D-02, -1.5D-01, -7.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 40.366051 3 C s 275 30.156990 10 C s 43 -27.058301 2 C s 502 17.241275 28 H s 304 -16.172981 11 C s 101 11.957645 4 C s 75 -11.351451 3 C pz 130 -10.131765 5 C s 217 -10.119462 8 C s 442 10.167338 22 H s Vector 113 Occ=0.000000D+00 E= 2.085031D-01 MO Center= -5.1D-01, -7.7D-01, -1.1D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.506804 2 C s 72 -22.094456 3 C s 101 -18.600093 4 C s 502 11.192523 28 H s 159 8.169563 6 C s 562 -7.941821 34 H s 304 7.811069 11 C s 14 -7.060450 1 C s 249 -6.646667 9 C pz 191 -6.442113 7 C pz Vector 114 Occ=0.000000D+00 E= 2.091315D-01 MO Center= 4.3D-01, 3.5D-01, 7.8D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 13.263291 11 C s 14 11.559603 1 C s 217 -10.046762 8 C s 472 8.902793 25 H s 159 -7.007719 6 C s 188 -6.955064 7 C s 43 -6.397990 2 C s 162 6.096596 6 C pz 402 -5.344353 18 H s 492 -5.197173 27 H s Vector 115 Occ=0.000000D+00 E= 2.133619D-01 MO Center= 2.3D-01, 2.3D-01, 2.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.997482 2 C s 72 -16.236858 3 C s 333 12.241929 12 C s 246 -11.314961 9 C s 130 10.714547 5 C s 220 9.210907 8 C pz 502 8.985373 28 H s 217 -7.732796 8 C s 304 -7.518023 11 C s 422 6.436082 20 H s Vector 116 Occ=0.000000D+00 E= 2.164257D-01 MO Center= 1.3D+00, 7.4D-02, 1.3D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 24.147393 10 C s 43 20.277546 2 C s 101 -17.403085 4 C s 159 14.190331 6 C s 75 10.525110 3 C pz 72 -9.980708 3 C s 217 -9.104928 8 C s 249 -8.553781 9 C pz 131 -7.126677 5 C px 402 7.060506 18 H s Vector 117 Occ=0.000000D+00 E= 2.210896D-01 MO Center= -6.0D-01, 1.9D-01, -1.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 37.163499 12 C s 304 -29.216578 11 C s 130 -14.861086 5 C s 305 -14.397110 11 C px 188 13.872203 7 C s 246 -12.603871 9 C s 72 10.596988 3 C s 160 -10.557095 6 C px 14 -9.782281 1 C s 334 -9.139918 12 C px Vector 118 Occ=0.000000D+00 E= 2.239644D-01 MO Center= -5.3D-01, 7.3D-01, -2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.459556 2 C s 104 10.505534 4 C pz 512 9.615957 29 H s 191 9.568086 7 C pz 131 9.200296 5 C px 161 9.002550 6 C py 249 8.478301 9 C pz 74 8.110752 3 C py 218 7.917125 8 C px 472 6.723886 25 H s Vector 119 Occ=0.000000D+00 E= 2.305167D-01 MO Center= 3.5D-01, 3.6D-01, 1.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 21.074912 12 C s 305 -13.196742 11 C px 130 -10.054819 5 C s 249 -9.190913 9 C pz 502 9.005459 28 H s 191 -8.923386 7 C pz 43 7.310894 2 C s 277 7.334807 10 C py 472 -7.286006 25 H s 189 -5.557058 7 C px Vector 120 Occ=0.000000D+00 E= 2.348964D-01 MO Center= 5.1D-01, 8.6D-01, 7.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 24.952080 11 C s 217 -18.307212 8 C s 130 17.750055 5 C s 333 -12.320376 12 C s 43 11.426541 2 C s 188 -10.949510 7 C s 72 -9.018187 3 C s 277 7.515928 10 C py 422 7.455902 20 H s 247 -6.762589 9 C px Vector 121 Occ=0.000000D+00 E= 2.386232D-01 MO Center= -8.5D-01, -4.5D-01, -3.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.346082 2 C s 75 13.540656 3 C pz 333 10.476718 12 C s 72 -9.776491 3 C s 217 -8.679030 8 C s 275 -8.334749 10 C s 422 7.877350 20 H s 442 -7.869971 22 H s 305 -7.462334 11 C px 304 7.187189 11 C s Vector 122 Occ=0.000000D+00 E= 2.392976D-01 MO Center= -5.8D-01, -1.9D-01, -1.1D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 13.953736 5 C s 14 13.822165 1 C s 43 -13.146168 2 C s 101 11.470908 4 C s 72 -11.211464 3 C s 218 10.575620 8 C px 333 -10.220181 12 C s 304 -9.814529 11 C s 249 9.637577 9 C pz 191 9.580016 7 C pz Vector 123 Occ=0.000000D+00 E= 2.426226D-01 MO Center= 1.7D-01, -4.6D-02, 1.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 18.585742 11 C s 101 13.976565 4 C s 333 -13.918831 12 C s 43 -13.444763 2 C s 275 -12.822636 10 C s 246 9.632525 9 C s 75 -8.671583 3 C pz 159 -7.540881 6 C s 131 6.907345 5 C px 130 6.626058 5 C s Vector 124 Occ=0.000000D+00 E= 2.459657D-01 MO Center= -1.3D-02, 1.3D-01, -1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 32.023180 12 C s 43 -27.783542 2 C s 304 -23.720611 11 C s 72 18.149077 3 C s 130 -16.907091 5 C s 305 -12.134070 11 C px 75 -11.469419 3 C pz 472 10.971337 25 H s 132 -10.192535 5 C py 160 -10.241856 6 C px Vector 125 Occ=0.000000D+00 E= 2.504401D-01 MO Center= -6.3D-01, 2.0D-01, -6.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.625585 10 C s 72 24.201088 3 C s 14 -18.275864 1 C s 217 -17.115705 8 C s 333 -11.908766 12 C s 75 -11.847910 3 C pz 43 -9.841703 2 C s 305 9.401550 11 C px 44 -9.318915 2 C px 278 -9.227641 10 C pz Vector 126 Occ=0.000000D+00 E= 2.553710D-01 MO Center= 8.6D-01, 1.6D-01, 1.2D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.895821 10 C s 217 -22.249332 8 C s 249 -18.125312 9 C pz 333 -14.678103 12 C s 72 12.618501 3 C s 188 -10.639371 7 C s 305 10.289952 11 C px 159 9.698936 6 C s 246 -9.119012 9 C s 278 -8.924754 10 C pz Vector 127 Occ=0.000000D+00 E= 2.577718D-01 MO Center= -7.1D-01, -3.2D-01, -6.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.734981 2 C s 101 -19.701673 4 C s 14 -18.419019 1 C s 75 12.614657 3 C pz 217 10.564930 8 C s 333 -9.016666 12 C s 249 7.811012 9 C pz 72 -7.615520 3 C s 46 7.333755 2 C pz 189 7.167867 7 C px Vector 128 Occ=0.000000D+00 E= 2.640383D-01 MO Center= -2.2D-01, 2.3D-01, 1.8D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 17.548880 12 C s 43 -11.465691 2 C s 130 -10.434243 5 C s 249 -10.116059 9 C pz 72 9.395407 3 C s 305 -8.646354 11 C px 191 -8.455281 7 C pz 248 7.318216 9 C py 277 7.253326 10 C py 275 6.970090 10 C s Vector 129 Occ=0.000000D+00 E= 2.713502D-01 MO Center= -9.5D-01, -1.6D-01, -9.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 26.259075 11 C s 333 -25.142273 12 C s 43 -23.682146 2 C s 14 20.121262 1 C s 246 13.637942 9 C s 101 11.444447 4 C s 104 -9.508346 4 C pz 188 -9.341439 7 C s 220 -8.835260 8 C pz 44 8.511303 2 C px Vector 130 Occ=0.000000D+00 E= 2.751676D-01 MO Center= -2.4D-01, 1.8D-01, -4.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.093975 3 C s 130 -17.916027 5 C s 275 17.872980 10 C s 74 13.234711 3 C py 104 11.886916 4 C pz 247 -11.404313 9 C px 101 -11.087322 4 C s 220 -10.650120 8 C pz 133 10.382895 5 C pz 103 7.777595 4 C py Vector 131 Occ=0.000000D+00 E= 2.762685D-01 MO Center= 1.5D+00, 3.6D-01, 1.9D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 63.713367 10 C s 304 -37.022565 11 C s 159 26.053156 6 C s 246 -21.528193 9 C s 306 -17.500433 11 C py 217 -17.133896 8 C s 101 -13.070799 4 C s 305 11.579992 11 C px 191 9.767071 7 C pz 562 -9.310548 34 H s Vector 132 Occ=0.000000D+00 E= 2.841759D-01 MO Center= -3.4D-01, 4.5D-01, -9.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.019689 10 C s 333 -14.575451 12 C s 130 -13.267601 5 C s 305 11.419231 11 C px 160 -10.584923 6 C px 277 -10.084435 10 C py 217 9.347785 8 C s 101 -9.247732 4 C s 220 -8.534523 8 C pz 131 -7.253799 5 C px Vector 133 Occ=0.000000D+00 E= 2.882351D-01 MO Center= -1.4D-01, -3.4D-01, -1.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 55.477093 2 C s 304 27.663235 11 C s 101 -26.372029 4 C s 75 21.576872 3 C pz 333 -20.531283 12 C s 275 -17.021939 10 C s 72 -16.169101 3 C s 74 14.986153 3 C py 246 14.321108 9 C s 46 11.613922 2 C pz Vector 134 Occ=0.000000D+00 E= 2.932350D-01 MO Center= -4.2D-02, -1.1D-01, -2.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 43.059270 11 C s 333 -37.752236 12 C s 188 -19.706137 7 C s 14 -18.703841 1 C s 130 15.626407 5 C s 217 -15.340425 8 C s 246 13.990811 9 C s 305 10.237624 11 C px 247 -10.105359 9 C px 249 -8.344073 9 C pz Vector 135 Occ=0.000000D+00 E= 2.992641D-01 MO Center= -1.2D+00, -3.6D-01, -9.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 28.854398 12 C s 275 -17.295328 10 C s 305 -16.260318 11 C px 72 -16.138165 3 C s 104 -13.663786 4 C pz 103 -11.798580 4 C py 14 10.955690 1 C s 160 -10.953899 6 C px 191 -10.937850 7 C pz 217 10.687818 8 C s Vector 136 Occ=0.000000D+00 E= 3.016500D-01 MO Center= -2.6D-01, 1.7D-01, -1.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 18.176773 3 C s 159 -13.144048 6 C s 160 12.172384 6 C px 43 -11.516310 2 C s 247 11.321826 9 C px 276 -9.338307 10 C px 101 8.789527 4 C s 131 7.215256 5 C px 104 6.571541 4 C pz 502 5.953708 28 H s Vector 137 Occ=0.000000D+00 E= 3.077092D-01 MO Center= 1.7D-01, -6.8D-02, 1.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 28.983660 3 C s 333 23.556077 12 C s 304 -19.871677 11 C s 130 -15.839292 5 C s 43 -13.318192 2 C s 218 10.781590 8 C px 247 -10.538092 9 C px 159 -9.954986 6 C s 246 -9.784412 9 C s 103 9.631901 4 C py Vector 138 Occ=0.000000D+00 E= 3.103380D-01 MO Center= -1.2D+00, -4.7D-02, -1.2D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 29.901185 5 C s 333 -25.346597 12 C s 191 22.889453 7 C pz 14 21.065393 1 C s 217 -19.759840 8 C s 304 19.375523 11 C s 101 18.338803 4 C s 161 17.165811 6 C py 72 -16.279864 3 C s 160 15.269945 6 C px Vector 139 Occ=0.000000D+00 E= 3.163837D-01 MO Center= 1.7D-01, 2.9D-01, 6.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.555815 1 C s 43 -16.062726 2 C s 275 11.257944 10 C s 131 -10.106854 5 C px 130 -10.048568 5 C s 512 8.319845 29 H s 189 -8.145162 7 C px 191 -7.513371 7 C pz 246 7.343091 9 C s 333 -7.219026 12 C s Vector 140 Occ=0.000000D+00 E= 3.213364D-01 MO Center= 3.3D-01, 2.2D-01, 1.0D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.209447 2 C s 72 -21.996149 3 C s 275 19.631060 10 C s 131 -16.106624 5 C px 101 -14.652505 4 C s 220 -14.682925 8 C pz 217 -14.035454 8 C s 104 -13.305697 4 C pz 159 12.120854 6 C s 191 11.570566 7 C pz Vector 141 Occ=0.000000D+00 E= 3.249383D-01 MO Center= -5.2D-01, 1.5D-01, -8.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 58.392541 2 C s 72 -47.512496 3 C s 333 25.084575 12 C s 101 -23.868459 4 C s 275 -16.844624 10 C s 220 14.250467 8 C pz 304 -13.687087 11 C s 188 13.176478 7 C s 130 12.955021 5 C s 75 12.235895 3 C pz Vector 142 Occ=0.000000D+00 E= 3.313493D-01 MO Center= -7.9D-01, 1.3D-01, -1.1D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 16.834410 5 C s 101 15.319508 4 C s 189 13.570411 7 C px 132 12.924531 5 C py 104 -11.796114 4 C pz 220 10.358484 8 C pz 191 10.286052 7 C pz 160 9.516147 6 C px 75 9.438357 3 C pz 45 -8.897935 2 C py Vector 143 Occ=0.000000D+00 E= 3.353476D-01 MO Center= -5.3D-02, 6.6D-01, -1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.542432 3 C s 43 -12.787347 2 C s 218 -11.857978 8 C px 160 -11.452250 6 C px 189 10.767304 7 C px 130 -9.575527 5 C s 217 9.346968 8 C s 512 -8.945338 29 H s 191 -7.912204 7 C pz 492 -7.510908 27 H s Vector 144 Occ=0.000000D+00 E= 3.383080D-01 MO Center= -2.5D-01, 9.9D-01, -1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 37.584589 3 C s 130 -28.270142 5 C s 43 -23.917988 2 C s 275 23.107797 10 C s 220 -16.099956 8 C pz 217 11.706642 8 C s 304 -10.731120 11 C s 462 -9.307420 24 H s 162 -8.619040 6 C pz 160 -8.335551 6 C px Vector 145 Occ=0.000000D+00 E= 3.430697D-01 MO Center= -6.2D-02, 6.0D-01, -9.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 28.094484 10 C s 246 -23.615678 9 C s 43 22.617888 2 C s 217 -21.253954 8 C s 304 -19.886927 11 C s 101 -14.248272 4 C s 14 -12.462636 1 C s 159 12.075562 6 C s 131 10.853678 5 C px 104 9.915166 4 C pz Vector 146 Occ=0.000000D+00 E= 3.497672D-01 MO Center= -1.4D+00, -4.4D-01, -1.7D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.903031 2 C s 101 -14.596116 4 C s 275 13.097256 10 C s 72 12.868424 3 C s 75 9.220152 3 C pz 304 -7.146286 11 C s 103 6.692885 4 C py 130 -6.711900 5 C s 246 -6.549223 9 C s 422 6.422492 20 H s Vector 147 Occ=0.000000D+00 E= 3.559308D-01 MO Center= 1.1D-01, 4.0D-01, 1.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -19.319575 2 C s 14 19.113274 1 C s 191 -15.027003 7 C pz 72 12.769942 3 C s 130 -12.041271 5 C s 333 11.332164 12 C s 217 -10.901459 8 C s 188 -10.565715 7 C s 305 -8.976837 11 C px 306 8.462520 11 C py Vector 148 Occ=0.000000D+00 E= 3.678809D-01 MO Center= 8.1D-01, -6.9D-02, 9.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.800477 10 C s 72 25.088855 3 C s 304 -20.550331 11 C s 217 -13.149772 8 C s 159 11.864344 6 C s 249 -8.563556 9 C pz 220 8.291940 8 C pz 246 -7.458203 9 C s 130 -6.854589 5 C s 161 -6.853082 6 C py Vector 149 Occ=0.000000D+00 E= 3.749833D-01 MO Center= 1.7D+00, -5.1D-02, 1.9D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.340592 2 C s 275 -21.642603 10 C s 304 20.201560 11 C s 246 19.728402 9 C s 217 17.784032 8 C s 220 -16.062276 8 C pz 333 -16.117298 12 C s 101 -15.485102 4 C s 218 -12.106503 8 C px 130 -10.789151 5 C s Vector 150 Occ=0.000000D+00 E= 3.811304D-01 MO Center= -7.3D-01, -1.3D-01, -8.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.287618 10 C s 101 -21.265392 4 C s 159 21.295994 6 C s 130 -20.522421 5 C s 72 -19.632774 3 C s 304 -18.504092 11 C s 14 15.629090 1 C s 43 -14.192596 2 C s 131 -13.478910 5 C px 160 -9.492823 6 C px Vector 151 Occ=0.000000D+00 E= 3.871709D-01 MO Center= -3.4D-01, 3.0D-01, -1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.765705 3 C s 130 -26.176834 5 C s 101 -20.985031 4 C s 43 17.176325 2 C s 159 -15.103247 6 C s 104 11.418801 4 C pz 217 10.877566 8 C s 133 9.985528 5 C pz 103 9.128605 4 C py 74 8.392462 3 C py Vector 152 Occ=0.000000D+00 E= 4.012992D-01 MO Center= 3.0D+00, -3.7D-01, 2.8D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -19.172104 4 C s 333 -17.849694 12 C s 43 17.436887 2 C s 275 16.467017 10 C s 130 -10.378160 5 C s 220 -9.689248 8 C pz 329 -8.776952 12 C s 305 7.843742 11 C px 188 -7.333459 7 C s 75 7.208308 3 C pz Vector 153 Occ=0.000000D+00 E= 4.136429D-01 MO Center= -7.2D-01, 1.2D-02, -5.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.839261 10 C s 43 -11.196477 2 C s 159 10.642313 6 C s 101 7.708104 4 C s 304 -7.673380 11 C s 75 -7.050479 3 C pz 472 -6.481074 25 H s 217 -5.673619 8 C s 130 5.502713 5 C s 189 -5.407254 7 C px Vector 154 Occ=0.000000D+00 E= 4.206271D-01 MO Center= -3.6D-01, 9.6D-02, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.109668 10 C s 304 -18.186761 11 C s 159 9.867315 6 C s 14 5.991075 1 C s 161 -5.845576 6 C py 218 5.869029 8 C px 43 -5.802499 2 C s 220 5.062338 8 C pz 188 4.705853 7 C s 246 -4.435110 9 C s Vector 155 Occ=0.000000D+00 E= 4.273784D-01 MO Center= -9.0D-01, -4.2D-01, -1.1D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.148657 2 C s 275 -8.208612 10 C s 14 -6.119487 1 C s 72 5.598140 3 C s 104 5.501676 4 C pz 131 4.931548 5 C px 101 -4.825899 4 C s 271 -4.743146 10 C s 159 -4.704271 6 C s 249 4.009496 9 C pz Vector 156 Occ=0.000000D+00 E= 4.330210D-01 MO Center= -4.6D-01, -2.2D-01, -1.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.939763 2 C s 14 -12.971154 1 C s 101 -11.398171 4 C s 275 -8.070804 10 C s 75 6.899429 3 C pz 304 6.804840 11 C s 68 6.228996 3 C s 74 5.877762 3 C py 39 -5.124081 2 C s 73 4.981537 3 C px Vector 157 Occ=0.000000D+00 E= 4.457276D-01 MO Center= -1.8D+00, -1.0D+00, -1.8D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.375905 2 C s 101 -8.594452 4 C s 275 -8.439649 10 C s 304 7.615853 11 C s 75 7.411060 3 C pz 271 5.401876 10 C s 161 4.552456 6 C py 74 4.482326 3 C py 126 4.384440 5 C s 512 4.165407 29 H s Vector 158 Occ=0.000000D+00 E= 4.480662D-01 MO Center= 2.4D-01, 1.6D-01, 6.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 25.985645 10 C s 72 18.931375 3 C s 304 -17.747084 11 C s 130 -9.814457 5 C s 246 -8.386648 9 C s 104 7.026422 4 C pz 333 7.032903 12 C s 43 -6.869597 2 C s 249 -6.138454 9 C pz 189 -5.848510 7 C px Vector 159 Occ=0.000000D+00 E= 4.619463D-01 MO Center= 7.2D-01, -9.1D-02, 8.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.227037 2 C s 130 8.500246 5 C s 72 -7.873384 3 C s 220 6.459584 8 C pz 333 6.128299 12 C s 191 5.430239 7 C pz 304 -5.429954 11 C s 246 -5.323437 9 C s 14 -4.696632 1 C s 271 4.607422 10 C s Vector 160 Occ=0.000000D+00 E= 4.633700D-01 MO Center= -6.4D-01, -7.3D-01, -7.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 11.480549 12 C s 275 -10.756754 10 C s 14 10.497993 1 C s 101 9.621256 4 C s 43 -8.981215 2 C s 304 -7.964607 11 C s 188 7.522161 7 C s 402 -7.443204 18 H s 249 6.375495 9 C pz 75 -5.965426 3 C pz Vector 161 Occ=0.000000D+00 E= 4.681800D-01 MO Center= 5.2D-01, -3.8D-01, 3.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -14.626653 11 C s 72 14.460302 3 C s 14 -10.732016 1 C s 333 10.198253 12 C s 217 8.247363 8 C s 130 -8.091538 5 C s 300 5.900401 11 C s 132 5.595573 5 C py 44 -5.302056 2 C px 159 -4.776096 6 C s Vector 162 Occ=0.000000D+00 E= 4.795521D-01 MO Center= 6.1D-01, 4.5D-01, 9.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 512 -4.925543 29 H s 217 4.776208 8 C s 275 -4.673480 10 C s 189 4.375465 7 C px 271 -4.375701 10 C s 492 -4.394508 27 H s 184 4.304784 7 C s 14 -3.887557 1 C s 333 -3.798306 12 C s 161 -3.733779 6 C py Vector 163 Occ=0.000000D+00 E= 4.875049D-01 MO Center= -4.5D-01, -4.1D-01, -5.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 15.765236 11 C s 43 14.841751 2 C s 333 -13.591275 12 C s 14 -12.795215 1 C s 130 12.777317 5 C s 217 -10.264136 8 C s 97 -7.457888 4 C s 188 -6.884714 7 C s 305 6.245939 11 C px 189 6.155377 7 C px Vector 164 Occ=0.000000D+00 E= 4.937426D-01 MO Center= -3.3D-01, 1.4D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.925488 2 C s 101 -11.378539 4 C s 75 10.023313 3 C pz 161 5.375518 6 C py 162 -4.763924 6 C pz 271 4.688846 10 C s 74 4.664999 3 C py 102 -4.639250 4 C px 155 4.539222 6 C s 14 -4.299988 1 C s Vector 165 Occ=0.000000D+00 E= 5.004755D-01 MO Center= -4.7D-01, -4.7D-01, -5.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.173868 2 C s 14 -14.285125 1 C s 402 8.748022 18 H s 101 -7.951518 4 C s 75 7.533147 3 C pz 72 -6.961538 3 C s 275 -6.383232 10 C s 472 -6.328511 25 H s 10 -6.059301 1 C s 103 5.091739 4 C py Vector 166 Occ=0.000000D+00 E= 5.062613D-01 MO Center= 1.5D-01, 3.1D-01, 5.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 22.526567 11 C s 246 15.387864 9 C s 43 -14.441337 2 C s 220 -14.400430 8 C pz 333 -13.468554 12 C s 275 -10.339126 10 C s 14 9.450714 1 C s 502 -7.705914 28 H s 217 7.268135 8 C s 159 -7.171478 6 C s Vector 167 Occ=0.000000D+00 E= 5.108827D-01 MO Center= 1.4D+00, 8.1D-02, 1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.064575 2 C s 101 -15.503873 4 C s 333 13.755364 12 C s 130 -11.146480 5 C s 304 -8.322747 11 C s 14 -8.190820 1 C s 131 -8.173385 5 C px 75 6.779361 3 C pz 275 6.586990 10 C s 160 -5.838415 6 C px Vector 168 Occ=0.000000D+00 E= 5.139978D-01 MO Center= 2.6D-03, -5.8D-02, 3.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 20.070411 11 C s 275 -13.877294 10 C s 72 -10.876355 3 C s 512 8.667172 29 H s 220 -7.667669 8 C pz 246 7.107603 9 C s 97 -6.836485 4 C s 103 -5.882285 4 C py 43 5.477924 2 C s 133 -5.495052 5 C pz Vector 169 Occ=0.000000D+00 E= 5.236123D-01 MO Center= 5.0D-01, 8.3D-01, 6.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.264018 7 C s 131 -6.170427 5 C px 217 5.939846 8 C s 333 5.926602 12 C s 132 5.882464 5 C py 512 -5.880658 29 H s 218 -5.600432 8 C px 162 -5.400053 6 C pz 242 5.369778 9 C s 442 5.022183 22 H s Vector 170 Occ=0.000000D+00 E= 5.275534D-01 MO Center= 8.9D-02, 5.6D-01, -1.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.998861 10 C s 333 -10.895519 12 C s 217 -8.523960 8 C s 72 7.665393 3 C s 43 -7.501092 2 C s 155 -7.349121 6 C s 304 6.938139 11 C s 101 6.004221 4 C s 14 -5.892523 1 C s 242 5.805983 9 C s Vector 171 Occ=0.000000D+00 E= 5.306537D-01 MO Center= 1.7D+00, -5.2D-01, 1.5D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 21.550569 11 C s 275 -14.059000 10 C s 333 -11.632935 12 C s 246 7.999919 9 C s 130 6.592678 5 C s 43 6.520798 2 C s 188 -6.335455 7 C s 72 -5.992475 3 C s 159 -5.702712 6 C s 218 -4.632274 8 C px Vector 172 Occ=0.000000D+00 E= 5.366341D-01 MO Center= 9.5D-01, -2.1D-01, 7.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.308712 1 C s 275 9.953025 10 C s 271 -6.493803 10 C s 43 -6.251285 2 C s 44 5.413941 2 C px 130 -4.921827 5 C s 68 4.689902 3 C s 306 -4.697231 11 C py 512 -4.422234 29 H s 304 -3.994153 11 C s Vector 173 Occ=0.000000D+00 E= 5.376323D-01 MO Center= -1.2D+00, -3.8D-01, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 7.466370 11 C s 130 -5.946453 5 C s 213 5.697331 8 C s 184 -5.482703 7 C s 246 5.200094 9 C s 126 4.979042 5 C s 101 -4.848976 4 C s 220 -4.612553 8 C pz 188 -4.390825 7 C s 275 4.289049 10 C s Vector 174 Occ=0.000000D+00 E= 5.400986D-01 MO Center= -1.1D+00, -4.0D-02, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.633101 2 C s 304 7.179912 11 C s 161 5.873818 6 C py 442 -5.828560 22 H s 220 -5.756424 8 C pz 101 -5.655009 4 C s 242 5.671459 9 C s 68 -5.223353 3 C s 75 4.777928 3 C pz 277 4.717040 10 C py Vector 175 Occ=0.000000D+00 E= 5.508188D-01 MO Center= 8.5D-01, -4.8D-01, 7.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.105391 10 C s 43 9.647686 2 C s 217 -9.230629 8 C s 329 7.993903 12 C s 300 -7.642540 11 C s 333 -7.410539 12 C s 130 6.760749 5 C s 191 6.640975 7 C pz 161 6.471234 6 C py 246 -6.309256 9 C s Vector 176 Occ=0.000000D+00 E= 5.521990D-01 MO Center= -1.2D+00, -3.1D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.250382 3 C s 217 7.168890 8 C s 275 -7.126075 10 C s 130 -5.714061 5 C s 159 -5.688987 6 C s 246 5.496861 9 C s 512 -4.503606 29 H s 422 -4.166148 20 H s 10 -4.003152 1 C s 442 3.782202 22 H s Vector 177 Occ=0.000000D+00 E= 5.555341D-01 MO Center= 1.0D-01, 1.1D-01, 4.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.135648 2 C s 72 -10.003566 3 C s 275 -7.998153 10 C s 97 6.332967 4 C s 329 5.853735 12 C s 189 5.330300 7 C px 101 -5.236765 4 C s 217 4.901060 8 C s 75 4.722329 3 C pz 249 4.075795 9 C pz Vector 178 Occ=0.000000D+00 E= 5.586448D-01 MO Center= -3.0D-01, -1.1D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.451226 10 C s 72 12.100081 3 C s 43 -8.957560 2 C s 333 -7.335935 12 C s 217 -6.507467 8 C s 75 -5.295757 3 C pz 130 -5.241736 5 C s 213 4.969328 8 C s 306 -4.696878 11 C py 249 -4.588195 9 C pz Vector 179 Occ=0.000000D+00 E= 5.643924D-01 MO Center= 8.3D-01, -5.5D-02, 6.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.412963 2 C s 101 -8.493116 4 C s 217 -7.806557 8 C s 304 7.005770 11 C s 39 6.616496 2 C s 184 -6.214576 7 C s 75 5.680247 3 C pz 249 -5.639881 9 C pz 10 -5.388009 1 C s 242 5.243386 9 C s Vector 180 Occ=0.000000D+00 E= 5.676799D-01 MO Center= -3.1D-01, -8.0D-01, -6.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 7.560411 12 C s 155 6.984753 6 C s 304 -7.004943 11 C s 126 -5.290193 5 C s 329 -5.225863 12 C s 130 -4.665941 5 C s 217 3.373697 8 C s 188 3.356123 7 C s 97 2.975200 4 C s 43 -2.907592 2 C s Vector 181 Occ=0.000000D+00 E= 5.702283D-01 MO Center= -4.6D-01, -1.2D-01, -6.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 15.935203 11 C s 333 -12.794552 12 C s 275 -12.611751 10 C s 246 8.877027 9 C s 39 8.537648 2 C s 43 7.147424 2 C s 10 -6.365874 1 C s 14 -5.691536 1 C s 130 5.517116 5 C s 502 -5.261013 28 H s Vector 182 Occ=0.000000D+00 E= 5.764978D-01 MO Center= -7.6D-01, -9.1D-01, -4.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.815075 2 C s 39 7.100530 2 C s 333 -6.021246 12 C s 126 -4.491441 5 C s 101 -4.344949 4 C s 14 -3.995793 1 C s 275 3.827285 10 C s 72 -3.754546 3 C s 442 -3.592879 22 H s 159 3.492243 6 C s Vector 183 Occ=0.000000D+00 E= 5.787863D-01 MO Center= -1.5D+00, -1.1D+00, -1.9D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.212566 10 C s 43 6.665018 2 C s 159 6.567472 6 C s 101 -5.893832 4 C s 333 -5.858610 12 C s 10 -5.117938 1 C s 472 -4.565684 25 H s 217 -4.285456 8 C s 155 4.247879 6 C s 305 4.102000 11 C px Vector 184 Occ=0.000000D+00 E= 5.835561D-01 MO Center= 1.7D+00, 8.9D-02, 1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 13.021914 11 C s 275 -11.379428 10 C s 246 10.785928 9 C s 43 -8.273485 2 C s 14 7.706523 1 C s 217 6.709579 8 C s 333 -6.591775 12 C s 502 -6.274056 28 H s 72 -5.241558 3 C s 159 -4.397855 6 C s Vector 185 Occ=0.000000D+00 E= 5.846855D-01 MO Center= 2.8D-01, -2.3D-02, 3.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.031216 10 C s 130 -7.409506 5 C s 72 7.284638 3 C s 249 -6.392770 9 C pz 220 -5.692209 8 C pz 43 -5.542383 2 C s 271 -4.950270 10 C s 39 -4.568409 2 C s 184 -4.166490 7 C s 277 3.857083 10 C py Vector 186 Occ=0.000000D+00 E= 5.892866D-01 MO Center= -1.5D-01, -2.5D-01, -1.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 18.193265 11 C s 333 -15.334209 12 C s 101 7.237766 4 C s 188 -6.988255 7 C s 130 6.950957 5 C s 246 6.587359 9 C s 43 -6.115846 2 C s 275 -5.669921 10 C s 161 5.105608 6 C py 159 -4.786925 6 C s Vector 187 Occ=0.000000D+00 E= 5.928693D-01 MO Center= -4.4D-01, -1.1D-01, -7.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 15.565827 11 C s 43 -13.076256 2 C s 72 12.452027 3 C s 188 -8.351790 7 C s 249 -7.866918 9 C pz 242 7.336136 9 C s 159 -7.139279 6 C s 333 -6.319135 12 C s 220 -5.484906 8 C pz 101 5.415208 4 C s Vector 188 Occ=0.000000D+00 E= 5.956567D-01 MO Center= -2.9D-01, 3.5D-01, 3.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 15.108850 11 C s 333 -10.643151 12 C s 246 6.974247 9 C s 188 -6.503634 7 C s 126 -5.351739 5 C s 14 -5.204120 1 C s 43 5.122895 2 C s 271 -5.014111 10 C s 275 -5.019253 10 C s 68 -4.614797 3 C s Vector 189 Occ=0.000000D+00 E= 6.004204D-01 MO Center= -7.7D-01, -1.6D-01, -3.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -12.018499 12 C s 43 10.926510 2 C s 126 8.916513 5 C s 304 8.821112 11 C s 14 -7.579325 1 C s 132 5.816145 5 C py 72 5.540772 3 C s 305 5.474793 11 C px 188 -4.564677 7 C s 75 4.344119 3 C pz Vector 190 Occ=0.000000D+00 E= 6.019632D-01 MO Center= -7.1D-01, -2.2D-01, -8.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.771201 8 C s 68 -7.921889 3 C s 130 6.741788 5 C s 10 -6.556470 1 C s 43 6.488485 2 C s 72 -6.342743 3 C s 304 4.183393 11 C s 271 4.054725 10 C s 217 -3.638029 8 C s 126 -3.456149 5 C s Vector 191 Occ=0.000000D+00 E= 6.079475D-01 MO Center= 2.3D-01, 1.9D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.715318 2 C s 101 -10.153749 4 C s 304 9.050589 11 C s 75 6.081402 3 C pz 10 -5.934712 1 C s 14 -5.919363 1 C s 39 5.405308 2 C s 275 -5.370066 10 C s 218 -4.627072 8 C px 72 -4.427625 3 C s Vector 192 Occ=0.000000D+00 E= 6.086667D-01 MO Center= -4.2D-01, 4.5D-01, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.116124 2 C s 101 -14.192433 4 C s 75 9.740459 3 C pz 155 8.675956 6 C s 72 -7.472352 3 C s 131 -6.313262 5 C px 217 6.253647 8 C s 126 5.760403 5 C s 74 5.467565 3 C py 275 -5.391020 10 C s Vector 193 Occ=0.000000D+00 E= 6.109076D-01 MO Center= -6.3D-01, -1.3D-01, -6.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 12.534205 11 C s 275 -11.104309 10 C s 72 -9.061009 3 C s 43 7.357405 2 C s 246 6.626834 9 C s 218 -5.820659 8 C px 217 4.926243 8 C s 160 -4.866027 6 C px 97 4.744135 4 C s 220 -4.712245 8 C pz Vector 194 Occ=0.000000D+00 E= 6.157567D-01 MO Center= 4.9D-01, 2.9D-01, 8.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.459206 2 C s 101 -11.910641 4 C s 333 11.638417 12 C s 72 -7.643660 3 C s 97 7.166852 4 C s 304 -6.751923 11 C s 300 6.054369 11 C s 131 -5.544002 5 C px 130 -5.366207 5 C s 213 -5.277910 8 C s Vector 195 Occ=0.000000D+00 E= 6.175802D-01 MO Center= 7.8D-02, 1.8D-01, 2.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.327432 10 C s 217 -9.821888 8 C s 43 9.549848 2 C s 14 -8.805935 1 C s 249 -8.341765 9 C pz 159 6.644955 6 C s 155 -6.602288 6 C s 218 -6.519206 8 C px 10 -6.298916 1 C s 101 -6.274482 4 C s Vector 196 Occ=0.000000D+00 E= 6.204515D-01 MO Center= -1.6D-01, 6.6D-01, -2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.041303 2 C s 275 -10.558694 10 C s 130 7.397280 5 C s 14 -6.953702 1 C s 10 -6.896306 1 C s 72 -6.418164 3 C s 184 5.932399 7 C s 155 -5.400471 6 C s 161 5.127101 6 C py 97 4.920734 4 C s Vector 197 Occ=0.000000D+00 E= 6.300380D-01 MO Center= -3.6D-02, 1.6D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 9.429181 7 C pz 43 8.054393 2 C s 161 7.716164 6 C py 155 -7.556960 6 C s 249 7.246017 9 C pz 304 -6.884683 11 C s 472 6.099674 25 H s 502 -5.951173 28 H s 130 5.771553 5 C s 242 -5.643402 9 C s Vector 198 Occ=0.000000D+00 E= 6.342573D-01 MO Center= -1.3D+00, -5.9D-01, -1.3D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.642197 10 C s 68 12.639435 3 C s 43 11.261545 2 C s 75 9.230724 3 C pz 101 -9.181560 4 C s 39 -8.735233 2 C s 304 -8.401911 11 C s 442 -7.464775 22 H s 512 6.933268 29 H s 126 -6.596633 5 C s Vector 199 Occ=0.000000D+00 E= 6.372250D-01 MO Center= 6.7D-01, -3.0D-01, 2.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.770159 2 C s 72 -15.376793 3 C s 333 -10.560656 12 C s 101 -10.012070 4 C s 75 8.222595 3 C pz 275 -6.898212 10 C s 305 6.807786 11 C px 10 -6.483366 1 C s 73 6.144501 3 C px 131 -5.602065 5 C px Vector 200 Occ=0.000000D+00 E= 6.420324D-01 MO Center= 6.3D-01, 2.4D-01, 7.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 18.861769 12 C s 43 16.045367 2 C s 304 -14.024804 11 C s 246 -11.147331 9 C s 72 -10.196974 3 C s 213 -9.987787 8 C s 247 9.921451 9 C px 502 8.330726 28 H s 271 8.170752 10 C s 101 -7.528849 4 C s Vector 201 Occ=0.000000D+00 E= 6.493958D-01 MO Center= -1.8D-01, -1.2D-01, -5.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.791235 10 C s 217 -9.793967 8 C s 161 6.883562 6 C py 271 6.635479 10 C s 246 -6.284067 9 C s 191 6.240025 7 C pz 189 6.146681 7 C px 333 -6.010175 12 C s 213 -5.931755 8 C s 74 5.056892 3 C py Vector 202 Occ=0.000000D+00 E= 6.576163D-01 MO Center= -3.1D-01, 1.5D-02, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.136597 2 C s 304 19.371209 11 C s 72 -16.716774 3 C s 333 -14.444484 12 C s 275 -9.268509 10 C s 184 8.857827 7 C s 130 8.550619 5 C s 161 8.130465 6 C py 191 7.579065 7 C pz 73 7.499927 3 C px Vector 203 Occ=0.000000D+00 E= 6.620863D-01 MO Center= -5.8D-01, -3.7D-01, -5.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.028068 2 C s 275 -19.399865 10 C s 14 -15.950274 1 C s 104 12.064805 4 C pz 159 -11.243147 6 C s 72 11.172552 3 C s 131 10.631819 5 C px 333 10.393526 12 C s 10 -10.086093 1 C s 304 -8.749422 11 C s Vector 204 Occ=0.000000D+00 E= 6.629419D-01 MO Center= 2.8D-02, 1.5D-01, -9.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.045813 2 C s 333 19.452067 12 C s 275 -13.195781 10 C s 72 -12.861552 3 C s 305 -9.864016 11 C px 75 9.673775 3 C pz 220 8.587293 8 C pz 304 -8.626322 11 C s 246 -8.211932 9 C s 101 -7.545069 4 C s Vector 205 Occ=0.000000D+00 E= 6.682257D-01 MO Center= 5.3D-01, -1.7D-01, 1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 18.415617 11 C s 333 -13.624590 12 C s 72 10.973351 3 C s 14 -10.605650 1 C s 300 -10.271870 11 C s 188 -9.468561 7 C s 104 7.591387 4 C pz 131 7.481065 5 C px 220 -6.396665 8 C pz 159 -6.305645 6 C s Vector 206 Occ=0.000000D+00 E= 6.732209D-01 MO Center= 2.2D-01, 3.0D-02, 2.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.964197 2 C s 14 -13.216240 1 C s 72 -8.480116 3 C s 101 -8.143863 4 C s 131 -6.435197 5 C px 512 5.899453 29 H s 189 -5.782123 7 C px 133 -5.169180 5 C pz 218 4.447982 8 C px 39 4.013164 2 C s Vector 207 Occ=0.000000D+00 E= 6.775761D-01 MO Center= 4.1D-01, -5.7D-02, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.073874 10 C s 14 -9.738759 1 C s 101 -7.753264 4 C s 159 6.607985 6 C s 43 6.272424 2 C s 218 -6.184761 8 C px 130 -6.153492 5 C s 72 5.359907 3 C s 271 5.346886 10 C s 333 -5.084132 12 C s Vector 208 Occ=0.000000D+00 E= 6.832748D-01 MO Center= 4.8D-01, 4.7D-01, 5.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -19.575318 12 C s 130 18.157574 5 C s 304 17.631971 11 C s 275 -15.829522 10 C s 101 13.466660 4 C s 72 -11.314190 3 C s 155 -9.335340 6 C s 213 8.949671 8 C s 160 8.203070 6 C px 305 8.192950 11 C px Vector 209 Occ=0.000000D+00 E= 6.858765D-01 MO Center= -6.4D-01, 1.5D-01, -6.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.199217 10 C s 333 -9.814607 12 C s 189 -9.435526 7 C px 103 8.735673 4 C py 217 -7.766048 8 C s 220 -6.800844 8 C pz 191 6.472845 7 C pz 278 -6.271959 10 C pz 132 -6.203005 5 C py 161 6.029261 6 C py Vector 210 Occ=0.000000D+00 E= 6.962627D-01 MO Center= 7.8D-01, 4.9D-01, 8.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 15.094830 8 C pz 218 12.881868 8 C px 304 -12.945459 11 C s 333 12.515626 12 C s 101 10.543469 4 C s 160 8.605195 6 C px 162 7.926049 6 C pz 130 7.670282 5 C s 276 7.120863 10 C px 246 -6.962952 9 C s Vector 211 Occ=0.000000D+00 E= 7.021738D-01 MO Center= 1.4D+00, -1.8D-01, 1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.956214 10 C s 101 -9.580003 4 C s 130 -8.628745 5 C s 189 -8.083728 7 C px 333 -7.613047 12 C s 72 7.401929 3 C s 220 -6.744642 8 C pz 300 -5.726683 11 C s 103 5.093334 4 C py 305 5.085903 11 C px Vector 212 Occ=0.000000D+00 E= 7.040187D-01 MO Center= 2.6D-01, 8.4D-02, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.220649 2 C s 304 16.096807 11 C s 220 -11.384707 8 C pz 275 -9.652697 10 C s 188 -8.839447 7 C s 306 7.904406 11 C py 14 -7.628831 1 C s 502 -7.436586 28 H s 159 -7.201916 6 C s 72 7.153483 3 C s Vector 213 Occ=0.000000D+00 E= 7.066800D-01 MO Center= -1.9D-01, 5.9D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.786781 5 C py 43 10.978087 2 C s 72 -8.353704 3 C s 14 -8.256310 1 C s 160 7.459040 6 C px 271 -7.182704 10 C s 130 7.133675 5 C s 213 6.762686 8 C s 275 -6.496075 10 C s 103 -6.281989 4 C py Vector 214 Occ=0.000000D+00 E= 7.153059D-01 MO Center= 3.1D-01, -3.9D-01, 3.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 28.241240 3 C s 43 26.605012 2 C s 14 -16.123896 1 C s 101 -15.608764 4 C s 130 -13.717408 5 C s 304 -12.826043 11 C s 217 11.853282 8 C s 104 10.678453 4 C pz 275 9.534579 10 C s 306 -8.974164 11 C py Vector 215 Occ=0.000000D+00 E= 7.208755D-01 MO Center= 2.7D-01, 2.1D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.771594 10 C s 159 16.755602 6 C s 72 -12.312387 3 C s 43 -10.521242 2 C s 333 -10.072003 12 C s 213 -9.224537 8 C s 130 9.027131 5 C s 104 -8.589013 4 C pz 304 -8.342440 11 C s 133 -7.964182 5 C pz Vector 216 Occ=0.000000D+00 E= 7.231946D-01 MO Center= -9.6D-03, -5.3D-02, 1.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.018541 5 C s 246 -10.004691 9 C s 191 9.667609 7 C pz 101 8.850352 4 C s 217 -8.520513 8 C s 271 -6.228325 10 C s 275 6.251334 10 C s 160 6.103751 6 C px 161 5.607896 6 C py 512 5.137429 29 H s Vector 217 Occ=0.000000D+00 E= 7.349699D-01 MO Center= 1.2D+00, -5.7D-02, 1.5D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.561850 10 C s 72 28.758684 3 C s 130 -24.862553 5 C s 101 -20.934863 4 C s 191 -8.914913 7 C pz 304 -8.697444 11 C s 300 -8.404589 11 C s 43 7.587680 2 C s 14 -7.364716 1 C s 271 -7.246967 10 C s Vector 218 Occ=0.000000D+00 E= 7.370442D-01 MO Center= -2.3D-01, -4.4D-01, 5.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 28.210413 10 C s 72 23.273755 3 C s 130 -18.283718 5 C s 304 -16.246089 11 C s 101 -11.042571 4 C s 14 9.722152 1 C s 104 9.733420 4 C pz 10 -7.967359 1 C s 242 7.140532 9 C s 278 -6.663193 10 C pz Vector 219 Occ=0.000000D+00 E= 7.412422D-01 MO Center= 8.4D-01, -3.2D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.497851 1 C s 43 -10.413406 2 C s 329 8.666417 12 C s 220 7.565772 8 C pz 10 -6.969498 1 C s 218 6.017716 8 C px 300 -5.852335 11 C s 155 -5.601757 6 C s 131 5.535752 5 C px 188 -5.560082 7 C s Vector 220 Occ=0.000000D+00 E= 7.488627D-01 MO Center= -7.8D-02, 5.4D-02, -2.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.116863 10 C s 159 19.275275 6 C s 304 -17.740938 11 C s 101 -15.969799 4 C s 72 -15.736581 3 C s 43 9.091788 2 C s 68 8.760812 3 C s 131 -7.632923 5 C px 188 6.904571 7 C s 329 -6.390450 12 C s Vector 221 Occ=0.000000D+00 E= 7.555291D-01 MO Center= 1.7D-02, 6.3D-01, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 19.882319 5 C s 217 -17.428020 8 C s 220 14.311940 8 C pz 43 13.337661 2 C s 160 11.951042 6 C px 131 11.390254 5 C px 271 10.153952 10 C s 246 -9.158500 9 C s 218 8.981425 8 C px 162 8.603806 6 C pz Vector 222 Occ=0.000000D+00 E= 7.665306D-01 MO Center= -3.2D-01, -1.3D-01, -5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.952416 2 C s 72 -12.320299 3 C s 275 -11.271153 10 C s 161 9.651964 6 C py 130 9.437079 5 C s 75 8.267217 3 C pz 191 8.202191 7 C pz 101 -7.917738 4 C s 184 -6.628438 7 C s 217 -6.583252 8 C s Vector 223 Occ=0.000000D+00 E= 7.740229D-01 MO Center= -9.0D-01, 1.7D-01, -9.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.209729 2 C s 101 -11.031567 4 C s 304 10.545452 11 C s 155 9.572360 6 C s 246 9.281265 9 C s 275 -9.152247 10 C s 130 -8.959608 5 C s 159 -8.982700 6 C s 217 8.831038 8 C s 75 7.823061 3 C pz Vector 224 Occ=0.000000D+00 E= 7.752242D-01 MO Center= -7.5D-01, -3.7D-01, -9.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 25.181789 3 C s 43 -21.443569 2 C s 130 -15.133325 5 C s 159 -10.305470 6 C s 39 10.009516 2 C s 217 9.293613 8 C s 126 8.327941 5 C s 220 -7.584407 8 C pz 242 -7.527632 9 C s 14 7.472904 1 C s Vector 225 Occ=0.000000D+00 E= 7.907005D-01 MO Center= 1.6D-02, -4.2D-02, 5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.428870 10 C s 72 18.359299 3 C s 217 -16.511660 8 C s 246 -13.987196 9 C s 304 -9.662463 11 C s 155 -8.159886 6 C s 14 -6.977094 1 C s 131 6.452501 5 C px 213 6.457588 8 C s 39 6.162007 2 C s Vector 226 Occ=0.000000D+00 E= 7.971824D-01 MO Center= 3.3D-01, 2.1D-01, 1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.253644 3 C s 242 -8.616079 9 C s 213 8.505416 8 C s 97 -6.350948 4 C s 39 -6.054777 2 C s 184 -5.953196 7 C s 161 -5.816375 6 C py 246 5.661716 9 C s 191 -4.826503 7 C pz 75 -4.202450 3 C pz Vector 227 Occ=0.000000D+00 E= 8.031159D-01 MO Center= 1.6D-01, 3.6D-02, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.276330 3 C s 14 8.796820 1 C s 213 8.647227 8 C s 275 6.582899 10 C s 217 -6.009057 8 C s 184 -5.515485 7 C s 130 5.330863 5 C s 159 4.967025 6 C s 126 4.741259 5 C s 43 -4.709930 2 C s Vector 228 Occ=0.000000D+00 E= 8.245107D-01 MO Center= -6.7D-01, -3.3D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 6.263906 8 C s 130 -5.259401 5 C s 14 4.794094 1 C s 246 4.579420 9 C s 242 -4.539877 9 C s 43 -4.134004 2 C s 300 4.124192 11 C s 131 -3.927841 5 C px 161 -3.673405 6 C py 304 -3.553887 11 C s Vector 229 Occ=0.000000D+00 E= 8.353586D-01 MO Center= -3.4D-01, -2.1D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.101331 10 C s 304 -13.611136 11 C s 242 -9.896159 9 C s 101 -8.550261 4 C s 333 7.970703 12 C s 159 7.901963 6 C s 39 -7.577570 2 C s 300 7.001093 11 C s 246 -6.608685 9 C s 14 6.268844 1 C s Vector 230 Occ=0.000000D+00 E= 8.470172D-01 MO Center= 7.7D-01, 1.1D-01, 9.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.159372 4 C s 68 -10.032329 3 C s 155 7.073406 6 C s 213 -6.712404 8 C s 126 -5.946928 5 C s 72 4.639621 3 C s 300 -4.430142 11 C s 184 3.695557 7 C s 242 3.684099 9 C s 246 3.529399 9 C s Vector 231 Occ=0.000000D+00 E= 8.513631D-01 MO Center= -2.7D-01, 3.8D-01, -1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.528139 5 C s 155 -10.103416 6 C s 97 6.122516 4 C s 68 -5.565007 3 C s 131 -5.164001 5 C px 39 -5.048101 2 C s 10 4.970242 1 C s 14 -4.210434 1 C s 159 3.374634 6 C s 72 -3.322432 3 C s Vector 232 Occ=0.000000D+00 E= 8.538758D-01 MO Center= 2.5D-01, -2.4D-02, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.363981 2 C s 126 -8.991939 5 C s 271 8.185433 10 C s 43 -8.104986 2 C s 246 5.507810 9 C s 72 -5.349164 3 C s 191 -4.891981 7 C pz 184 -4.728656 7 C s 217 4.733040 8 C s 300 -4.657537 11 C s Vector 233 Occ=0.000000D+00 E= 8.693390D-01 MO Center= -1.5D+00, -3.9D-01, -1.6D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.827531 3 C s 43 -5.353805 2 C s 97 5.137845 4 C s 159 -5.011978 6 C s 333 4.999010 12 C s 126 -4.695993 5 C s 130 -4.633826 5 C s 242 -3.985995 9 C s 304 -3.837820 11 C s 220 3.198866 8 C pz Vector 234 Occ=0.000000D+00 E= 8.843164D-01 MO Center= 1.2D-01, 5.3D-01, 6.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -12.281857 6 C s 126 11.517788 5 C s 275 -9.292188 10 C s 39 -8.541241 2 C s 304 7.726036 11 C s 184 7.676104 7 C s 97 -7.578308 4 C s 43 6.615065 2 C s 68 5.570347 3 C s 159 -5.292912 6 C s Vector 235 Occ=0.000000D+00 E= 8.897054D-01 MO Center= -4.9D-01, 5.1D-01, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.159034 4 C s 184 -12.534415 7 C s 68 -11.009130 3 C s 213 7.790244 8 C s 10 5.529593 1 C s 132 -4.536184 5 C py 242 -4.337040 9 C s 39 -3.888152 2 C s 220 -3.874995 8 C pz 93 -3.246827 4 C s Vector 236 Occ=0.000000D+00 E= 9.008325D-01 MO Center= -9.8D-01, -3.0D-01, -8.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.469081 5 C s 304 7.066200 11 C s 333 -5.731415 12 C s 220 -4.318469 8 C pz 97 -4.230158 4 C s 72 -3.954313 3 C s 104 -3.688293 4 C pz 329 3.662902 12 C s 512 3.666888 29 H s 75 3.512416 3 C pz Vector 237 Occ=0.000000D+00 E= 9.175550D-01 MO Center= 2.7D+00, -2.0D-01, 2.4D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.356986 10 C s 72 5.791937 3 C s 213 -5.408274 8 C s 155 -5.188365 6 C s 304 -4.898578 11 C s 39 -4.339087 2 C s 130 -4.128498 5 C s 184 4.091307 7 C s 126 3.568126 5 C s 271 3.221118 10 C s Vector 238 Occ=0.000000D+00 E= 9.249357D-01 MO Center= 1.8D+00, 2.8D-01, 1.8D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.269682 10 C s 333 -7.299915 12 C s 43 7.040525 2 C s 271 -5.003012 10 C s 101 -4.850483 4 C s 305 4.604368 11 C px 213 4.271294 8 C s 97 3.925217 4 C s 191 3.906557 7 C pz 14 -3.595953 1 C s Vector 239 Occ=0.000000D+00 E= 9.318211D-01 MO Center= -3.7D-01, 2.1D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -13.408689 6 C s 126 12.862963 5 C s 68 -8.104319 3 C s 97 6.473298 4 C s 213 6.433669 8 C s 39 -5.221106 2 C s 10 4.201334 1 C s 156 3.916960 6 C px 184 -3.608705 7 C s 99 -3.587955 4 C py Vector 240 Occ=0.000000D+00 E= 9.384266D-01 MO Center= 9.6D-01, -7.1D-02, 6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.913990 3 C s 97 -7.668758 4 C s 184 7.544321 7 C s 213 -6.928476 8 C s 304 6.115324 11 C s 72 5.734449 3 C s 242 4.983249 9 C s 159 -4.384828 6 C s 275 -3.837024 10 C s 132 3.486357 5 C py Vector 241 Occ=0.000000D+00 E= 9.448773D-01 MO Center= -2.1D+00, -1.0D+00, -2.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.882164 4 C s 101 4.030284 4 C s 75 -3.770020 3 C pz 43 -3.228660 2 C s 130 2.995993 5 C s 39 -2.704696 2 C s 126 -2.703249 5 C s 421 -2.682862 20 H s 132 -2.328570 5 C py 14 -2.260230 1 C s Vector 242 Occ=0.000000D+00 E= 9.698574D-01 MO Center= -9.7D-01, -4.7D-01, -1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 10.865852 8 C s 184 -8.461247 7 C s 43 7.146864 2 C s 126 5.975138 5 C s 242 -5.629066 9 C s 10 -4.841790 1 C s 75 4.752330 3 C pz 39 4.442488 2 C s 155 -4.081200 6 C s 127 3.229449 5 C px Vector 243 Occ=0.000000D+00 E= 9.815640D-01 MO Center= 1.4D+00, 1.1D-01, 1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.417573 6 C s 220 -9.682888 8 C pz 213 7.349683 8 C s 271 6.463995 10 C s 217 6.358070 8 C s 130 -5.865770 5 C s 184 -5.869286 7 C s 218 -5.717771 8 C px 131 -5.686573 5 C px 246 5.549483 9 C s Vector 244 Occ=0.000000D+00 E= 9.851108D-01 MO Center= 5.0D-01, 1.6D-01, 5.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.771991 8 C s 304 8.340802 11 C s 300 8.038751 11 C s 242 -7.455081 9 C s 333 -7.443602 12 C s 184 -7.244801 7 C s 131 -5.415673 5 C px 246 5.313103 9 C s 220 -4.704597 8 C pz 271 -4.494139 10 C s Vector 245 Occ=0.000000D+00 E= 9.920070D-01 MO Center= 1.4D+00, 3.6D-03, 1.6D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 6.934605 8 C pz 304 -6.342860 11 C s 271 5.691138 10 C s 246 -5.434619 9 C s 333 4.943933 12 C s 43 4.822174 2 C s 130 4.668907 5 C s 155 -4.614287 6 C s 217 -4.044928 8 C s 161 3.328708 6 C py Vector 246 Occ=0.000000D+00 E= 1.016721D+00 MO Center= 1.9D+00, -2.9D-01, 1.6D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.235128 5 C s 43 -4.163511 2 C s 155 -3.515677 6 C s 217 3.034766 8 C s 246 3.002650 9 C s 97 -2.813223 4 C s 329 2.043601 12 C s 271 1.981986 10 C s 300 -1.940277 11 C s 213 1.919231 8 C s Vector 247 Occ=0.000000D+00 E= 1.026855D+00 MO Center= 6.8D-02, -5.2D-01, -2.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.178590 3 C s 271 8.212102 10 C s 300 -6.426724 11 C s 39 -6.113741 2 C s 43 5.810076 2 C s 97 -4.359979 4 C s 72 -3.877763 3 C s 155 -3.718684 6 C s 130 3.595765 5 C s 220 3.384189 8 C pz Vector 248 Occ=0.000000D+00 E= 1.035682D+00 MO Center= -1.6D-01, 2.2D-01, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.730390 2 C s 126 6.653815 5 C s 271 5.612052 10 C s 75 5.043739 3 C pz 97 -5.050224 4 C s 101 -5.062459 4 C s 300 -5.067051 11 C s 213 -4.908249 8 C s 161 4.474200 6 C py 74 4.326432 3 C py Vector 249 Occ=0.000000D+00 E= 1.044478D+00 MO Center= -5.2D-01, -2.9D-01, -6.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.884910 2 C s 68 -7.314238 3 C s 242 4.986455 9 C s 126 -4.732394 5 C s 213 -4.440732 8 C s 300 -4.319277 11 C s 271 3.391844 10 C s 97 3.160226 4 C s 184 3.158726 7 C s 42 2.972502 2 C pz Vector 250 Occ=0.000000D+00 E= 1.058043D+00 MO Center= 1.0D+00, 8.1D-02, 9.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.665501 7 C s 242 9.734254 9 C s 155 -8.297329 6 C s 213 -6.575696 8 C s 333 -5.882692 12 C s 130 5.750146 5 C s 271 -5.571003 10 C s 101 4.460861 4 C s 304 4.454839 11 C s 244 -3.926357 9 C py Vector 251 Occ=0.000000D+00 E= 1.060944D+00 MO Center= 1.0D+00, 4.4D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.031403 10 C s 184 -7.458832 7 C s 271 -7.037813 10 C s 155 6.379524 6 C s 333 -4.801807 12 C s 217 -4.050064 8 C s 278 -4.044264 10 C pz 242 3.939759 9 C s 213 3.845996 8 C s 97 3.434107 4 C s Vector 252 Occ=0.000000D+00 E= 1.068067D+00 MO Center= 1.1D+00, 9.6D-02, 1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.704953 7 C s 271 -7.871775 10 C s 155 -7.581319 6 C s 213 -6.130119 8 C s 242 6.010391 9 C s 300 4.541966 11 C s 275 -4.393438 10 C s 304 3.826530 11 C s 158 -3.101295 6 C pz 186 -3.046302 7 C py Vector 253 Occ=0.000000D+00 E= 1.083792D+00 MO Center= 7.7D-01, -2.7D-01, 1.0D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -16.672542 12 C s 304 16.167473 11 C s 246 10.013707 9 C s 242 -8.341984 9 C s 188 -7.453311 7 C s 155 7.312883 6 C s 126 -6.633605 5 C s 220 -6.360817 8 C pz 213 5.985167 8 C s 305 5.702490 11 C px Vector 254 Occ=0.000000D+00 E= 1.088573D+00 MO Center= -4.1D-01, -2.1D-01, -4.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -4.278966 12 C s 68 -4.034367 3 C s 39 3.929078 2 C s 217 -3.697626 8 C s 275 3.614388 10 C s 97 3.526853 4 C s 126 -2.876027 5 C s 40 2.712918 2 C px 130 2.695224 5 C s 104 -2.548448 4 C pz Vector 255 Occ=0.000000D+00 E= 1.089272D+00 MO Center= -1.6D+00, -5.9D-01, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.044896 11 C s 39 7.621105 2 C s 333 -6.394059 12 C s 246 5.872039 9 C s 131 -5.104306 5 C px 97 -4.555869 4 C s 220 -4.250289 8 C pz 275 -3.759419 10 C s 72 -3.711878 3 C s 103 -3.669089 4 C py Vector 256 Occ=0.000000D+00 E= 1.092406D+00 MO Center= -1.6D+00, -5.7D-01, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.779347 4 C s 126 -12.242069 5 C s 155 12.121264 6 C s 184 -10.072123 7 C s 72 -9.797525 3 C s 242 -8.985301 9 C s 213 6.838958 8 C s 39 5.929467 2 C s 43 5.404241 2 C s 130 5.264512 5 C s Vector 257 Occ=0.000000D+00 E= 1.107433D+00 MO Center= -2.2D-01, -3.5D-02, -1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -7.844910 10 C s 242 7.568548 9 C s 126 -4.158100 5 C s 300 3.206521 11 C s 213 -3.138508 8 C s 275 -2.852995 10 C s 97 2.294574 4 C s 39 2.096490 2 C s 238 -2.003558 9 C s 267 1.987971 10 C s Vector 258 Occ=0.000000D+00 E= 1.119359D+00 MO Center= 3.9D-02, 1.6D-01, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.009269 4 C s 271 6.775599 10 C s 304 6.475821 11 C s 68 -5.782010 3 C s 300 -4.637953 11 C s 39 3.833952 2 C s 155 -3.565207 6 C s 333 -3.561574 12 C s 130 3.343090 5 C s 43 3.296961 2 C s Vector 259 Occ=0.000000D+00 E= 1.120164D+00 MO Center= -5.3D-01, -7.8D-02, -7.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.508012 10 C s 155 5.955341 6 C s 213 -5.861347 8 C s 271 -5.185977 10 C s 97 -4.669082 4 C s 242 4.601320 9 C s 43 4.061290 2 C s 68 3.354323 3 C s 184 2.988084 7 C s 217 2.746906 8 C s Vector 260 Occ=0.000000D+00 E= 1.122207D+00 MO Center= -7.9D-01, -2.6D-01, -6.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -5.406407 11 C s 220 5.017598 8 C pz 275 4.578906 10 C s 43 4.406237 2 C s 68 4.310649 3 C s 246 -4.168245 9 C s 97 -3.648069 4 C s 14 -3.324070 1 C s 130 3.197602 5 C s 271 -2.924547 10 C s Vector 261 Occ=0.000000D+00 E= 1.132996D+00 MO Center= -8.4D-01, 1.4D-01, -9.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.854062 5 C s 97 -9.635507 4 C s 304 8.266916 11 C s 155 -7.227700 6 C s 184 6.710392 7 C s 275 -5.968378 10 C s 39 -5.455587 2 C s 68 5.422332 3 C s 189 4.556896 7 C px 159 -4.424872 6 C s Vector 262 Occ=0.000000D+00 E= 1.145181D+00 MO Center= 6.6D-02, 4.9D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.234363 8 C s 242 -5.765067 9 C s 43 4.076717 2 C s 184 -4.040845 7 C s 101 -3.814420 4 C s 14 -3.523566 1 C s 271 3.318995 10 C s 130 -3.265827 5 C s 72 2.938368 3 C s 220 -2.754222 8 C pz Vector 263 Occ=0.000000D+00 E= 1.149390D+00 MO Center= 4.3D-01, 9.2D-02, 5.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.812445 3 C s 242 5.336581 9 C s 213 -5.288726 8 C s 271 -4.673715 10 C s 184 4.582696 7 C s 130 -3.735169 5 C s 218 -3.248692 8 C px 217 3.051610 8 C s 39 -2.909314 2 C s 512 -2.611696 29 H s Vector 264 Occ=0.000000D+00 E= 1.154451D+00 MO Center= 1.5D+00, 2.0D-01, 2.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.344107 10 C s 304 7.059887 11 C s 155 4.422388 6 C s 242 -4.328176 9 C s 300 -4.192129 11 C s 68 3.481779 3 C s 220 -3.431218 8 C pz 267 -2.883727 10 C s 188 -2.828725 7 C s 39 -2.608843 2 C s Vector 265 Occ=0.000000D+00 E= 1.165253D+00 MO Center= -3.0D-01, 3.3D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.122585 2 C s 304 -6.698911 11 C s 101 -5.865843 4 C s 275 4.637393 10 C s 333 4.462389 12 C s 14 -4.188335 1 C s 97 3.621239 4 C s 130 -3.636161 5 C s 72 3.116168 3 C s 213 -2.544926 8 C s Vector 266 Occ=0.000000D+00 E= 1.167122D+00 MO Center= -2.1D+00, -7.1D-01, -2.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.362439 8 C s 184 5.901228 7 C s 155 -4.333916 6 C s 126 3.892169 5 C s 97 -3.838473 4 C s 101 3.078577 4 C s 161 -3.006112 6 C py 220 2.986653 8 C pz 43 -2.875359 2 C s 12 2.853753 1 C py Vector 267 Occ=0.000000D+00 E= 1.175013D+00 MO Center= -9.7D-01, 1.8D-01, -9.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.027711 4 C s 126 -6.544634 5 C s 68 -6.265288 3 C s 304 -3.618289 11 C s 218 3.181028 8 C px 184 3.005802 7 C s 93 -2.988330 4 C s 122 2.919389 5 C s 275 2.715906 10 C s 220 2.629770 8 C pz Vector 268 Occ=0.000000D+00 E= 1.176395D+00 MO Center= 2.3D-01, 8.3D-02, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.553884 3 C s 97 -6.425971 4 C s 333 4.993394 12 C s 43 4.700398 2 C s 275 -4.419646 10 C s 217 3.641820 8 C s 64 -3.172621 3 C s 39 -3.011062 2 C s 213 2.806760 8 C s 245 -2.796494 9 C pz Vector 269 Occ=0.000000D+00 E= 1.182309D+00 MO Center= 6.0D-01, -1.7D-01, 4.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.940766 3 C s 275 -5.081979 10 C s 213 -4.809498 8 C s 101 4.472306 4 C s 184 4.382152 7 C s 97 -4.079678 4 C s 218 3.952231 8 C px 39 -3.731220 2 C s 155 -3.527700 6 C s 130 3.235297 5 C s Vector 270 Occ=0.000000D+00 E= 1.187551D+00 MO Center= -1.4D+00, -5.8D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.614524 2 C s 97 4.959341 4 C s 333 4.715865 12 C s 101 -4.527776 4 C s 242 -4.458603 9 C s 72 -3.867873 3 C s 304 -3.632194 11 C s 213 3.408942 8 C s 161 -2.855801 6 C py 217 2.689457 8 C s Vector 271 Occ=0.000000D+00 E= 1.193565D+00 MO Center= -1.5D+00, -5.2D-01, -1.7D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.595428 2 C s 333 3.616450 12 C s 126 -3.378479 5 C s 242 -2.959621 9 C s 304 -2.824850 11 C s 97 2.784736 4 C s 155 2.650729 6 C s 184 -2.556021 7 C s 275 -2.419544 10 C s 217 2.359197 8 C s Vector 272 Occ=0.000000D+00 E= 1.200043D+00 MO Center= -1.1D-01, 2.9D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.130382 4 C s 213 4.776232 8 C s 155 4.218586 6 C s 271 -3.296983 10 C s 242 -2.937589 9 C s 68 -2.687961 3 C s 329 2.500973 12 C s 99 -2.416584 4 C py 301 -2.353463 11 C px 131 2.107034 5 C px Vector 273 Occ=0.000000D+00 E= 1.205598D+00 MO Center= 7.6D-01, 3.9D-01, 8.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.074765 6 C s 126 -4.087175 5 C s 275 3.884966 10 C s 333 -3.198600 12 C s 271 -2.919577 10 C s 185 2.883160 7 C px 243 2.824020 9 C px 130 -2.409918 5 C s 300 2.356958 11 C s 160 -2.321344 6 C px Vector 274 Occ=0.000000D+00 E= 1.213785D+00 MO Center= -6.5D-01, 1.9D-01, -9.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.511137 3 C s 126 -3.354512 5 C s 43 -3.318997 2 C s 189 3.116608 7 C px 187 -3.060464 7 C pz 155 3.037800 6 C s 131 2.802503 5 C px 214 -2.743224 8 C px 304 -2.754126 11 C s 68 -2.646524 3 C s Vector 275 Occ=0.000000D+00 E= 1.219758D+00 MO Center= 1.2D-01, 2.1D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.135933 10 C s 329 -6.096094 12 C s 155 5.693233 6 C s 218 -4.370811 8 C px 301 4.238427 11 C px 131 -4.178094 5 C px 126 -3.901989 5 C s 72 -3.427327 3 C s 101 -3.428912 4 C s 220 -3.363122 8 C pz Vector 276 Occ=0.000000D+00 E= 1.223566D+00 MO Center= -4.3D-01, 1.6D-01, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.673104 5 C s 43 4.628785 2 C s 213 -4.534587 8 C s 271 4.401539 10 C s 155 -3.136113 6 C s 189 3.090769 7 C px 75 2.810654 3 C pz 242 2.757627 9 C s 132 2.726148 5 C py 101 -2.649663 4 C s Vector 277 Occ=0.000000D+00 E= 1.227288D+00 MO Center= -2.1D-01, 2.9D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.286970 7 C s 68 5.481677 3 C s 155 -4.643382 6 C s 43 4.476543 2 C s 97 -4.261560 4 C s 14 -4.212748 1 C s 304 3.337644 11 C s 329 -2.894800 12 C s 39 -2.681066 2 C s 213 -2.681361 8 C s Vector 278 Occ=0.000000D+00 E= 1.241350D+00 MO Center= 5.6D-01, 4.9D-01, 8.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.343145 9 C s 275 -4.170054 10 C s 218 2.952799 8 C px 184 -2.585458 7 C s 271 2.533838 10 C s 245 -2.352813 9 C pz 97 2.331291 4 C s 214 -2.295374 8 C px 502 -2.158913 28 H s 238 -2.146331 9 C s Vector 279 Occ=0.000000D+00 E= 1.247183D+00 MO Center= -9.0D-02, 1.7D-01, -9.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 3.890806 12 C s 43 3.232001 2 C s 72 -3.171742 3 C s 305 -3.036082 11 C px 71 -2.801991 3 C pz 101 -2.689508 4 C s 10 -2.601193 1 C s 126 -2.501951 5 C s 99 -2.426781 4 C py 242 2.380035 9 C s Vector 280 Occ=0.000000D+00 E= 1.254864D+00 MO Center= 7.5D-02, -2.5D-02, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.766186 2 C s 275 4.343148 10 C s 126 -3.830734 5 C s 43 3.658763 2 C s 217 -3.485125 8 C s 14 -3.341334 1 C s 184 -3.084417 7 C s 185 3.086152 7 C px 10 -2.924377 1 C s 71 2.823787 3 C pz Vector 281 Occ=0.000000D+00 E= 1.256787D+00 MO Center= 1.0D+00, 9.1D-02, 9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 6.309827 11 C s 155 5.068641 6 C s 213 3.904339 8 C s 126 -3.561101 5 C s 97 3.333439 4 C s 184 -3.285842 7 C s 43 -2.894609 2 C s 275 -2.784025 10 C s 242 -2.707167 9 C s 246 2.637629 9 C s Vector 282 Occ=0.000000D+00 E= 1.264565D+00 MO Center= -6.4D-01, -5.4D-01, -7.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.338518 2 C s 14 -6.496478 1 C s 101 -6.139871 4 C s 72 -5.277762 3 C s 329 5.261138 12 C s 271 -5.176351 10 C s 184 -4.881344 7 C s 10 -4.730647 1 C s 126 -4.413241 5 C s 301 -3.963172 11 C px Vector 283 Occ=0.000000D+00 E= 1.270417D+00 MO Center= -6.2D-01, 1.7D-01, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.165878 4 C s 126 -4.462628 5 C s 184 -4.226153 7 C s 160 -4.130855 6 C px 130 -3.967389 5 C s 217 3.687556 8 C s 271 3.288022 10 C s 246 3.228698 9 C s 218 -2.779568 8 C px 220 -2.523225 8 C pz Vector 284 Occ=0.000000D+00 E= 1.272334D+00 MO Center= 3.5D-01, -5.5D-02, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.449353 2 C s 68 4.868936 3 C s 329 -4.683258 12 C s 72 -3.585966 3 C s 75 3.189261 3 C pz 97 -3.122053 4 C s 101 -2.588211 4 C s 242 -2.352130 9 C s 333 2.272353 12 C s 300 2.185606 11 C s Vector 285 Occ=0.000000D+00 E= 1.281948D+00 MO Center= -5.6D-01, -2.6D-01, -7.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.774230 3 C s 329 4.883059 12 C s 97 -3.790793 4 C s 304 -3.762403 11 C s 128 -3.567659 5 C py 155 3.144220 6 C s 157 3.115575 6 C py 39 -3.088952 2 C s 74 -2.910673 3 C py 184 2.638782 7 C s Vector 286 Occ=0.000000D+00 E= 1.288438D+00 MO Center= -3.9D-01, -6.7D-02, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.985382 2 C s 68 6.258562 3 C s 101 -5.124394 4 C s 242 3.570222 9 C s 304 -3.396734 11 C s 213 -3.297205 8 C s 130 -3.111613 5 C s 75 2.480105 3 C pz 14 -2.403101 1 C s 275 2.304322 10 C s Vector 287 Occ=0.000000D+00 E= 1.298737D+00 MO Center= -1.5D+00, -7.6D-01, -1.5D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.412740 2 C s 14 -11.465323 1 C s 10 -8.744471 1 C s 101 -8.052764 4 C s 271 6.705416 10 C s 39 6.034143 2 C s 72 3.722744 3 C s 104 3.703415 4 C pz 301 3.683433 11 C px 97 -3.270248 4 C s Vector 288 Occ=0.000000D+00 E= 1.307340D+00 MO Center= 1.3D-01, 3.8D-02, 2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 11.672542 11 C s 333 -11.175771 12 C s 220 -6.570245 8 C pz 126 6.494233 5 C s 43 5.560904 2 C s 329 -5.403166 12 C s 512 4.936470 29 H s 188 -4.621439 7 C s 271 4.367255 10 C s 217 -4.054266 8 C s Vector 289 Occ=0.000000D+00 E= 1.310390D+00 MO Center= -7.6D-01, 3.2D-02, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.246131 6 C s 304 6.106322 11 C s 97 6.070686 4 C s 213 5.613730 8 C s 220 -5.620694 8 C pz 184 -4.892229 7 C s 10 4.581344 1 C s 242 -4.288728 9 C s 246 3.967949 9 C s 14 3.744182 1 C s Vector 290 Occ=0.000000D+00 E= 1.318020D+00 MO Center= 4.8D-01, 5.6D-01, 5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -6.837982 10 C s 155 6.376116 6 C s 184 -6.359034 7 C s 304 5.943484 11 C s 220 -4.662780 8 C pz 68 3.893385 3 C s 97 -3.628384 4 C s 242 3.103309 9 C s 187 2.945282 7 C pz 246 2.953622 9 C s Vector 291 Occ=0.000000D+00 E= 1.325371D+00 MO Center= 6.8D-01, -7.6D-02, 6.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.688667 11 C s 333 -6.886608 12 C s 126 -6.144722 5 C s 220 -5.856912 8 C pz 43 5.545723 2 C s 271 -5.306178 10 C s 246 4.688618 9 C s 101 -4.132555 4 C s 14 -4.007401 1 C s 72 -3.994619 3 C s Vector 292 Occ=0.000000D+00 E= 1.331566D+00 MO Center= 2.5D-01, 2.7D-01, 4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.726676 10 C s 213 6.767272 8 C s 68 5.683456 3 C s 249 -5.280968 9 C pz 126 -3.678779 5 C s 184 -3.671198 7 C s 72 3.527127 3 C s 155 3.421911 6 C s 130 -3.368422 5 C s 159 3.263553 6 C s Vector 293 Occ=0.000000D+00 E= 1.340515D+00 MO Center= 4.7D-01, 1.1D-01, 6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 9.293234 12 C s 97 -5.184829 4 C s 184 4.737121 7 C s 155 4.697639 6 C s 72 4.505458 3 C s 300 -4.047209 11 C s 275 3.924079 10 C s 213 -3.857651 8 C s 126 -3.718614 5 C s 130 -3.190089 5 C s Vector 294 Occ=0.000000D+00 E= 1.349422D+00 MO Center= -2.1D+00, -6.3D-01, -2.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.967808 4 C s 68 -3.521245 3 C s 126 3.414173 5 C s 155 -2.927101 6 C s 11 -2.831537 1 C px 39 2.776165 2 C s 40 -2.727555 2 C px 10 -2.645703 1 C s 43 -2.492509 2 C s 431 -2.470441 21 H s Vector 295 Occ=0.000000D+00 E= 1.360128D+00 MO Center= 6.8D-01, 7.2D-02, 9.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.716178 7 C s 333 -7.488877 12 C s 242 -7.003483 9 C s 275 5.450657 10 C s 43 4.351701 2 C s 126 -4.249234 5 C s 304 4.192870 11 C s 68 4.074506 3 C s 305 3.602398 11 C px 217 -3.473980 8 C s Vector 296 Occ=0.000000D+00 E= 1.366324D+00 MO Center= -1.6D-01, -4.1D-01, -3.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.372218 3 C s 329 -9.545407 12 C s 300 8.986358 11 C s 130 -8.122320 5 C s 275 6.786342 10 C s 304 -5.736999 11 C s 43 -4.768575 2 C s 39 3.874315 2 C s 442 3.337625 22 H s 184 -3.280889 7 C s Vector 297 Occ=0.000000D+00 E= 1.366940D+00 MO Center= 1.5D-01, 3.5D-02, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.296720 11 C s 329 -7.318103 12 C s 271 4.948520 10 C s 242 -4.870891 9 C s 213 4.761651 8 C s 72 -4.474560 3 C s 304 -3.568388 11 C s 159 3.532578 6 C s 184 -3.039246 7 C s 188 2.774291 7 C s Vector 298 Occ=0.000000D+00 E= 1.377665D+00 MO Center= 2.0D-02, 1.4D-02, -1.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.611381 11 C s 43 5.017067 2 C s 101 -4.606954 4 C s 271 -4.311726 10 C s 184 4.230424 7 C s 213 -3.865411 8 C s 304 -3.754443 11 C s 301 -2.728209 11 C px 68 2.654492 3 C s 302 2.659795 11 C py Vector 299 Occ=0.000000D+00 E= 1.381043D+00 MO Center= -1.5D+00, -2.6D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -7.080973 11 C s 155 6.837245 6 C s 333 6.182084 12 C s 72 -5.710775 3 C s 10 4.726573 1 C s 40 4.024573 2 C px 126 -3.996329 5 C s 188 3.756915 7 C s 161 -3.422349 6 C py 127 -3.340444 5 C px Vector 300 Occ=0.000000D+00 E= 1.395429D+00 MO Center= -5.1D-01, 1.0D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.453535 2 C s 10 -6.557105 1 C s 155 6.045499 6 C s 275 -5.897182 10 C s 39 4.997639 2 C s 126 -4.230849 5 C s 151 -3.313432 6 C s 300 3.158083 11 C s 97 -2.950540 4 C s 333 2.881655 12 C s Vector 301 Occ=0.000000D+00 E= 1.398211D+00 MO Center= 3.7D-01, -2.2D-01, 4.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 6.229874 12 C s 242 -6.183856 9 C s 155 6.040508 6 C s 72 5.479596 3 C s 271 -5.348499 10 C s 126 -4.305191 5 C s 10 -4.076385 1 C s 333 -4.012986 12 C s 127 -3.904012 5 C px 184 3.401414 7 C s Vector 302 Occ=0.000000D+00 E= 1.413817D+00 MO Center= 5.2D-01, 3.5D-01, 3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.986385 10 C s 329 -6.721975 12 C s 333 6.114890 12 C s 246 -5.639826 9 C s 304 -5.249055 11 C s 217 -4.644169 8 C s 159 4.263178 6 C s 126 -4.236996 5 C s 97 -3.967071 4 C s 68 3.896311 3 C s Vector 303 Occ=0.000000D+00 E= 1.420223D+00 MO Center= -6.6D-01, -2.7D-01, -5.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.424723 2 C s 72 -6.271619 3 C s 329 4.141966 12 C s 75 3.617638 3 C pz 10 -3.572875 1 C s 101 -3.307897 4 C s 130 3.070090 5 C s 68 2.848708 3 C s 184 2.818990 7 C s 300 -2.697717 11 C s Vector 304 Occ=0.000000D+00 E= 1.423467D+00 MO Center= -8.2D-01, -3.4D-01, -8.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.270850 3 C s 220 4.521019 8 C pz 72 -3.745453 3 C s 39 3.452092 2 C s 64 -3.238935 3 C s 275 -3.121865 10 C s 304 -3.136861 11 C s 217 2.947630 8 C s 184 -2.854633 7 C s 300 -2.730830 11 C s Vector 305 Occ=0.000000D+00 E= 1.433265D+00 MO Center= -6.8D-01, -2.3D-01, -9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 10.235282 11 C s 72 -9.111120 3 C s 39 -7.202611 2 C s 333 -6.809599 12 C s 130 6.278239 5 C s 97 6.176057 4 C s 213 5.865174 8 C s 68 -5.647416 3 C s 126 4.759716 5 C s 104 -4.158325 4 C pz Vector 306 Occ=0.000000D+00 E= 1.437947D+00 MO Center= 1.5D-02, 2.1D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 9.157181 11 C s 333 9.056760 12 C s 304 -7.200499 11 C s 126 -6.504659 5 C s 184 6.190196 7 C s 155 5.821768 6 C s 68 4.835677 3 C s 213 -4.662439 8 C s 271 -4.617584 10 C s 329 -4.200134 12 C s Vector 307 Occ=0.000000D+00 E= 1.441022D+00 MO Center= -5.4D-01, -1.4D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.408400 11 C s 43 -5.837129 2 C s 220 -5.236950 8 C pz 213 4.849620 8 C s 333 -4.541235 12 C s 246 3.834952 9 C s 329 -3.395680 12 C s 126 3.325610 5 C s 10 3.146455 1 C s 97 3.054646 4 C s Vector 308 Occ=0.000000D+00 E= 1.450963D+00 MO Center= -6.7D-01, 2.9D-01, -7.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.341511 10 C s 184 7.374128 7 C s 97 -5.748765 4 C s 126 -4.831078 5 C s 333 -4.239662 12 C s 156 -3.378475 6 C px 68 3.303565 3 C s 217 -3.133024 8 C s 43 -3.007456 2 C s 157 -2.949903 6 C py Vector 309 Occ=0.000000D+00 E= 1.452124D+00 MO Center= 1.3D+00, -3.4D-01, 1.2D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -11.790320 11 C s 271 10.900044 10 C s 304 7.731001 11 C s 275 6.548372 10 C s 242 6.080555 9 C s 130 -5.131942 5 C s 333 -4.703336 12 C s 218 -4.663291 8 C px 276 -4.399219 10 C px 188 -4.301639 7 C s Vector 310 Occ=0.000000D+00 E= 1.456952D+00 MO Center= 1.2D+00, 6.7D-02, 9.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.187125 9 C s 155 -7.844908 6 C s 213 -6.650605 8 C s 126 3.933459 5 C s 300 -3.682133 11 C s 304 3.485429 11 C s 72 3.290664 3 C s 329 3.145237 12 C s 188 -2.970088 7 C s 271 -2.755941 10 C s Vector 311 Occ=0.000000D+00 E= 1.464273D+00 MO Center= 9.5D-01, 4.4D-02, 1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -10.891206 10 C s 43 10.687263 2 C s 300 4.908014 11 C s 217 3.963898 8 C s 159 -3.898241 6 C s 14 -3.779011 1 C s 97 -3.156038 4 C s 502 -3.135043 28 H s 155 -3.014297 6 C s 512 2.682484 29 H s Vector 312 Occ=0.000000D+00 E= 1.469132D+00 MO Center= 6.9D-01, -1.7D-01, 2.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.195694 10 C s 101 -4.969644 4 C s 43 4.317334 2 C s 184 -4.331254 7 C s 329 3.711746 12 C s 159 3.635314 6 C s 213 3.360324 8 C s 333 -3.025036 12 C s 304 -2.906144 11 C s 130 -2.434115 5 C s Vector 313 Occ=0.000000D+00 E= 1.477625D+00 MO Center= -1.4D+00, -5.4D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 6.158345 12 C s 43 5.922225 2 C s 101 -5.094388 4 C s 126 -4.424345 5 C s 300 4.222123 11 C s 72 -4.187674 3 C s 275 -3.965982 10 C s 97 3.703078 4 C s 305 -3.480964 11 C px 10 -3.456035 1 C s Vector 314 Occ=0.000000D+00 E= 1.482265D+00 MO Center= -2.8D-01, -6.5D-03, 1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 13.549804 8 C s 242 -7.649739 9 C s 43 -4.123481 2 C s 184 -3.809084 7 C s 300 3.656506 11 C s 275 -3.364444 10 C s 187 -2.947997 7 C pz 189 2.796853 7 C px 511 -2.734413 29 H s 180 2.645582 7 C s Vector 315 Occ=0.000000D+00 E= 1.487754D+00 MO Center= -3.9D-01, 2.0D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.953942 8 C s 333 -6.750786 12 C s 130 6.261786 5 C s 43 5.530816 2 C s 155 -4.658262 6 C s 14 -4.526204 1 C s 39 4.483065 2 C s 10 -4.149451 1 C s 304 4.050063 11 C s 217 -3.997341 8 C s Vector 316 Occ=0.000000D+00 E= 1.487987D+00 MO Center= -1.0D+00, -4.5D-01, -9.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.473044 2 C s 39 -5.507305 2 C s 101 -5.376130 4 C s 14 -4.411121 1 C s 72 -3.850947 3 C s 184 3.782632 7 C s 10 -3.455643 1 C s 74 2.694969 3 C py 155 2.688043 6 C s 275 -2.688732 10 C s Vector 317 Occ=0.000000D+00 E= 1.497544D+00 MO Center= 8.3D-01, 1.2D-01, 7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 6.790121 11 C s 97 6.278596 4 C s 271 -6.230443 10 C s 72 -5.748365 3 C s 242 5.179007 9 C s 213 4.611211 8 C s 333 -3.505072 12 C s 130 3.316273 5 C s 39 3.209106 2 C s 184 -3.079729 7 C s Vector 318 Occ=0.000000D+00 E= 1.499571D+00 MO Center= -1.4D+00, -6.9D-01, -1.7D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.204951 2 C s 101 -7.698735 4 C s 72 -5.869899 3 C s 333 5.756792 12 C s 75 4.813602 3 C pz 131 -4.803496 5 C px 155 4.137208 6 C s 126 -3.855379 5 C s 130 -3.603033 5 C s 10 -3.583359 1 C s Vector 319 Occ=0.000000D+00 E= 1.508399D+00 MO Center= 1.1D-01, -1.8D-01, -7.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 8.984918 12 C s 39 -5.877148 2 C s 275 -5.718553 10 C s 305 -5.682745 11 C px 329 -4.963762 12 C s 75 -4.641943 3 C pz 306 4.139320 11 C py 43 -3.931354 2 C s 161 -3.725090 6 C py 101 3.557952 4 C s Vector 320 Occ=0.000000D+00 E= 1.510032D+00 MO Center= 1.0D+00, 4.0D-02, 9.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.123066 2 C s 329 -4.871192 12 C s 72 -4.818411 3 C s 191 3.838079 7 C pz 161 3.810944 6 C py 242 3.409075 9 C s 275 3.273901 10 C s 300 3.160129 11 C s 130 3.129514 5 C s 246 -3.140815 9 C s Vector 321 Occ=0.000000D+00 E= 1.516665D+00 MO Center= -4.4D-01, 2.5D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -5.248173 6 C s 275 -5.139930 10 C s 72 4.912192 3 C s 184 4.916490 7 C s 159 -4.549425 6 C s 104 4.414539 4 C pz 131 4.401815 5 C px 126 3.785387 5 C s 100 3.531452 4 C pz 304 3.147406 11 C s Vector 322 Occ=0.000000D+00 E= 1.524511D+00 MO Center= 3.9D-01, 2.3D-01, 4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.607264 10 C s 97 7.264373 4 C s 159 6.916618 6 C s 155 6.830824 6 C s 304 -6.547172 11 C s 130 -5.636517 5 C s 101 -5.378152 4 C s 131 -4.937245 5 C px 10 4.490951 1 C s 126 -4.387438 5 C s Vector 323 Occ=0.000000D+00 E= 1.530432D+00 MO Center= 4.1D-01, 4.7D-01, 7.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 13.142463 11 C s 72 10.951059 3 C s 213 8.492474 8 C s 159 -8.219390 6 C s 188 -8.135028 7 C s 333 -7.765101 12 C s 246 6.459993 9 C s 97 -6.259978 4 C s 220 -6.068943 8 C pz 155 5.962109 6 C s Vector 324 Occ=0.000000D+00 E= 1.534552D+00 MO Center= -1.3D+00, -4.2D-01, -8.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.072920 3 C s 275 10.936251 10 C s 43 10.680335 2 C s 101 -9.240188 4 C s 126 8.200423 5 C s 130 -8.068274 5 C s 333 -7.417278 12 C s 14 -7.292540 1 C s 39 -6.743906 2 C s 97 -5.694402 4 C s Vector 325 Occ=0.000000D+00 E= 1.535745D+00 MO Center= -1.1D-01, -4.5D-03, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -10.624824 10 C s 43 9.959128 2 C s 72 -9.259614 3 C s 126 7.518307 5 C s 213 -7.258593 8 C s 130 5.729054 5 C s 242 5.017623 9 C s 184 4.986573 7 C s 304 4.445705 11 C s 161 4.221858 6 C py Vector 326 Occ=0.000000D+00 E= 1.542455D+00 MO Center= -8.0D-02, 3.4D-01, -6.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.515793 11 C s 275 -6.869781 10 C s 72 -6.054809 3 C s 68 -4.689514 3 C s 191 -4.371435 7 C pz 101 4.177845 4 C s 130 4.142652 5 C s 103 -4.090815 4 C py 161 -4.081280 6 C py 155 4.021679 6 C s Vector 327 Occ=0.000000D+00 E= 1.551740D+00 MO Center= 1.2D+00, -7.5D-03, 1.3D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.897486 10 C s 39 5.986895 2 C s 300 5.906645 11 C s 43 5.500851 2 C s 10 -4.622466 1 C s 160 4.347198 6 C px 191 4.313472 7 C pz 217 -4.272922 8 C s 246 -4.131450 9 C s 242 -3.968463 9 C s Vector 328 Occ=0.000000D+00 E= 1.556645D+00 MO Center= 2.0D+00, -9.5D-02, 2.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 7.594668 12 C s 300 6.533235 11 C s 307 -5.382132 11 C pz 10 5.238300 1 C s 271 -4.812579 10 C s 39 -4.613885 2 C s 276 4.600280 10 C px 561 -4.314977 34 H s 306 -4.195190 11 C py 562 -4.169980 34 H s Vector 329 Occ=0.000000D+00 E= 1.561169D+00 MO Center= -1.9D+00, -9.8D-01, -2.2D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.686940 2 C s 39 13.292498 2 C s 10 -11.669470 1 C s 14 -11.495302 1 C s 101 -10.264483 4 C s 75 4.377478 3 C pz 35 -4.050387 2 C s 126 -3.726402 5 C s 68 -3.406558 3 C s 184 3.328125 7 C s Vector 330 Occ=0.000000D+00 E= 1.565114D+00 MO Center= 1.2D+00, -7.2D-03, 1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.616238 10 C s 300 -9.346583 11 C s 130 -9.152060 5 C s 101 -8.878791 4 C s 155 8.430305 6 C s 271 8.171861 10 C s 333 7.274754 12 C s 304 -7.158125 11 C s 72 5.798953 3 C s 184 -4.822715 7 C s Vector 331 Occ=0.000000D+00 E= 1.570940D+00 MO Center= 7.8D-01, 2.6D-01, 7.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.093166 2 C s 300 8.050991 11 C s 217 6.589867 8 C s 101 -6.278720 4 C s 275 -5.962931 10 C s 39 5.473557 2 C s 10 -5.051184 1 C s 184 -4.631930 7 C s 512 -4.411710 29 H s 271 -4.195385 10 C s Vector 332 Occ=0.000000D+00 E= 1.575120D+00 MO Center= -3.4D-01, 1.5D-01, -3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.089510 2 C s 101 -7.191292 4 C s 68 6.033375 3 C s 72 -5.774453 3 C s 10 -5.617169 1 C s 161 4.856131 6 C py 242 -4.800093 9 C s 271 4.018195 10 C s 73 3.834104 3 C px 155 3.595117 6 C s Vector 333 Occ=0.000000D+00 E= 1.581873D+00 MO Center= -8.6D-01, -1.2D-01, -9.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.069634 3 C s 43 -14.345077 2 C s 275 13.696558 10 C s 304 -9.066712 11 C s 101 6.688624 4 C s 10 -6.476263 1 C s 75 -5.419482 3 C pz 131 5.120615 5 C px 104 4.889048 4 C pz 246 -4.905312 9 C s Vector 334 Occ=0.000000D+00 E= 1.591629D+00 MO Center= 1.1D+00, 3.6D-01, 1.3D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -11.782459 10 C s 72 10.932213 3 C s 43 -9.531016 2 C s 130 -9.539438 5 C s 217 7.855988 8 C s 300 7.839665 11 C s 159 -7.794837 6 C s 246 7.357684 9 C s 213 6.949141 8 C s 155 6.445288 6 C s Vector 335 Occ=0.000000D+00 E= 1.597094D+00 MO Center= -3.8D-01, 5.2D-02, -4.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -8.644098 10 C s 68 8.367238 3 C s 101 -8.109926 4 C s 97 -7.935526 4 C s 275 6.938403 10 C s 126 6.744629 5 C s 130 -6.114949 5 C s 43 5.797158 2 C s 72 5.611100 3 C s 10 -5.136058 1 C s Vector 336 Occ=0.000000D+00 E= 1.601024D+00 MO Center= -8.3D-01, 2.1D-02, -8.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.671647 3 C s 97 6.573535 4 C s 130 -6.443149 5 C s 39 -6.293361 2 C s 217 4.745768 8 C s 184 -4.625376 7 C s 101 -4.210340 4 C s 242 4.150139 9 C s 246 4.132250 9 C s 132 -3.745721 5 C py Vector 337 Occ=0.000000D+00 E= 1.621961D+00 MO Center= -4.3D-01, 3.3D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 7.563952 9 C s 217 7.431715 8 C s 271 6.573606 10 C s 130 -5.748932 5 C s 184 4.804333 7 C s 126 -4.733224 5 C s 72 4.370998 3 C s 333 -3.943215 12 C s 159 -3.847759 6 C s 275 -3.136884 10 C s Vector 338 Occ=0.000000D+00 E= 1.627747D+00 MO Center= 6.0D-02, 9.3D-01, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.648021 5 C s 213 7.274581 8 C s 271 -5.826775 10 C s 97 -5.037981 4 C s 43 4.966435 2 C s 101 -4.140453 4 C s 217 4.074947 8 C s 333 -4.029629 12 C s 132 3.337883 5 C py 246 3.226325 9 C s Vector 339 Occ=0.000000D+00 E= 1.631630D+00 MO Center= -6.7D-01, -1.3D-03, -1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.451395 2 C s 275 -8.063877 10 C s 14 -6.202507 1 C s 184 -4.886109 7 C s 68 4.022646 3 C s 159 -3.971015 6 C s 126 -3.772410 5 C s 333 3.778001 12 C s 74 3.426856 3 C py 97 3.152298 4 C s Vector 340 Occ=0.000000D+00 E= 1.637553D+00 MO Center= 8.7D-02, 2.7D-01, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.740599 6 C s 275 -8.406184 10 C s 72 6.764436 3 C s 14 -5.628423 1 C s 271 5.322822 10 C s 304 5.215773 11 C s 159 -4.947935 6 C s 184 -4.067676 7 C s 101 3.589472 4 C s 246 3.576730 9 C s Vector 341 Occ=0.000000D+00 E= 1.644151D+00 MO Center= -1.1D+00, -1.8D-02, -1.3D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.814792 2 C s 97 5.783640 4 C s 213 5.525622 8 C s 126 5.238137 5 C s 75 4.861898 3 C pz 184 -4.184349 7 C s 101 -4.159977 4 C s 72 3.588719 3 C s 39 3.383660 2 C s 161 3.277118 6 C py Vector 342 Occ=0.000000D+00 E= 1.647529D+00 MO Center= -7.4D-01, 8.4D-02, -7.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.592408 6 C s 97 10.022923 4 C s 184 -9.849359 7 C s 14 8.787021 1 C s 275 8.728848 10 C s 43 -8.210857 2 C s 68 -7.281101 3 C s 39 7.236449 2 C s 159 5.416217 6 C s 131 -4.916780 5 C px Vector 343 Occ=0.000000D+00 E= 1.654461D+00 MO Center= -9.4D-01, -3.7D-01, -9.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.353575 10 C s 14 -9.550080 1 C s 39 -8.438376 2 C s 72 7.788689 3 C s 130 -5.895710 5 C s 304 -5.506503 11 C s 101 -4.624643 4 C s 155 4.062569 6 C s 68 3.715310 3 C s 159 3.430761 6 C s Vector 344 Occ=0.000000D+00 E= 1.661973D+00 MO Center= -1.6D-01, 1.5D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.812773 10 C s 97 -8.957133 4 C s 304 -7.891811 11 C s 217 -7.666308 8 C s 68 7.142834 3 C s 72 5.938863 3 C s 159 5.037508 6 C s 220 4.878611 8 C pz 246 -4.667361 9 C s 43 -4.457283 2 C s Vector 345 Occ=0.000000D+00 E= 1.672567D+00 MO Center= -1.2D+00, -5.2D-02, -1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.331291 2 C s 97 6.993363 4 C s 184 -6.808356 7 C s 246 6.091767 9 C s 217 5.813048 8 C s 131 -5.641613 5 C px 213 5.421049 8 C s 126 -5.355709 5 C s 72 -5.306659 3 C s 43 -5.157306 2 C s Vector 346 Occ=0.000000D+00 E= 1.678013D+00 MO Center= -7.0D-01, 9.7D-02, -7.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.037193 2 C s 333 -6.140279 12 C s 43 5.855625 2 C s 304 5.465730 11 C s 126 -4.544725 5 C s 161 3.876683 6 C py 129 3.387424 5 C pz 75 3.271359 3 C pz 184 3.143372 7 C s 97 3.123364 4 C s Vector 347 Occ=0.000000D+00 E= 1.688978D+00 MO Center= -6.9D-01, -1.1D-02, -9.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.202371 2 C s 213 7.207661 8 C s 275 5.868357 10 C s 72 4.653201 3 C s 333 -4.569999 12 C s 271 -4.370442 10 C s 126 -4.306295 5 C s 14 -4.063328 1 C s 68 3.936976 3 C s 101 -3.667196 4 C s Vector 348 Occ=0.000000D+00 E= 1.690033D+00 MO Center= -2.4D-01, 1.4D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.790979 10 C s 242 -9.194434 9 C s 72 -8.375787 3 C s 130 7.755670 5 C s 155 -6.957458 6 C s 213 6.509776 8 C s 97 -5.572054 4 C s 275 -5.242440 10 C s 101 4.578176 4 C s 218 4.545193 8 C px Vector 349 Occ=0.000000D+00 E= 1.707642D+00 MO Center= 1.8D-01, 5.7D-01, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.295677 5 C s 72 9.831039 3 C s 130 -9.488473 5 C s 155 -9.249592 6 C s 275 8.203615 10 C s 184 7.795647 7 C s 242 -6.589202 9 C s 213 -6.216788 8 C s 43 -6.156710 2 C s 304 -5.297126 11 C s Vector 350 Occ=0.000000D+00 E= 1.711576D+00 MO Center= -9.6D-01, -3.7D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.273154 4 C s 275 7.145680 10 C s 304 -7.056232 11 C s 184 -6.646667 7 C s 220 6.062173 8 C pz 213 5.527017 8 C s 39 -5.403789 2 C s 68 -4.839489 3 C s 218 4.788736 8 C px 242 -4.722917 9 C s Vector 351 Occ=0.000000D+00 E= 1.725474D+00 MO Center= -5.1D-01, 4.3D-01, -2.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.170752 5 C s 155 -11.063118 6 C s 242 10.951310 9 C s 213 -10.382275 8 C s 68 9.494894 3 C s 97 -8.521439 4 C s 39 -7.182741 2 C s 43 -6.318776 2 C s 101 6.304116 4 C s 184 6.318194 7 C s Vector 352 Occ=0.000000D+00 E= 1.734695D+00 MO Center= 3.2D-01, 5.0D-01, 4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 20.628173 8 C s 184 -17.206063 7 C s 242 -16.377569 9 C s 275 10.215828 10 C s 217 -8.376993 8 C s 159 7.503287 6 C s 209 -7.487928 8 C s 72 -7.158600 3 C s 215 6.143345 8 C py 180 5.691298 7 C s Vector 353 Occ=0.000000D+00 E= 1.744428D+00 MO Center= -6.7D-02, 6.7D-01, 6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -9.837069 7 C s 97 9.231932 4 C s 213 8.343668 8 C s 68 -6.671150 3 C s 72 -6.457199 3 C s 126 -6.006577 5 C s 130 5.850339 5 C s 242 -5.016122 9 C s 271 -4.308723 10 C s 155 4.058388 6 C s Vector 354 Occ=0.000000D+00 E= 1.748309D+00 MO Center= 1.8D-01, 4.0D-01, 8.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 13.279033 8 C s 184 -13.084954 7 C s 97 12.278921 4 C s 155 9.253818 6 C s 68 -7.807405 3 C s 242 -7.496660 9 C s 126 -6.950215 5 C s 275 -5.291926 10 C s 158 5.118484 6 C pz 209 -4.477572 8 C s Vector 355 Occ=0.000000D+00 E= 1.754319D+00 MO Center= -2.3D-01, 3.4D-01, -3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.167162 4 C s 242 8.340199 9 C s 304 -7.708521 11 C s 68 -7.160185 3 C s 213 -6.720419 8 C s 275 6.357747 10 C s 43 5.405424 2 C s 14 -3.948537 1 C s 220 3.860492 8 C pz 216 -3.538863 8 C pz Vector 356 Occ=0.000000D+00 E= 1.772055D+00 MO Center= -2.4D-01, 5.1D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.123577 3 C s 130 -13.688826 5 C s 275 11.583186 10 C s 184 -10.930353 7 C s 68 -7.882633 3 C s 39 7.684012 2 C s 101 -7.544843 4 C s 220 -6.049121 8 C pz 218 -4.863473 8 C px 242 4.762537 9 C s Vector 357 Occ=0.000000D+00 E= 1.778316D+00 MO Center= -8.5D-01, 1.0D-01, -9.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.928544 4 C s 155 -11.964423 6 C s 275 10.291119 10 C s 68 -9.873580 3 C s 126 8.534214 5 C s 213 8.538630 8 C s 39 -5.328533 2 C s 93 -5.043674 4 C s 217 -4.957893 8 C s 242 -4.808058 9 C s Vector 358 Occ=0.000000D+00 E= 1.786977D+00 MO Center= -9.6D-02, 6.2D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.471844 6 C s 242 -7.986643 9 C s 220 -5.180881 8 C pz 68 4.549944 3 C s 130 -4.559751 5 C s 271 -4.450370 10 C s 213 4.146246 8 C s 214 4.110819 8 C px 216 4.034959 8 C pz 72 3.724994 3 C s Vector 359 Occ=0.000000D+00 E= 1.813060D+00 MO Center= -9.5D-01, -1.1D-01, -9.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.411817 3 C s 39 -7.086610 2 C s 43 6.232840 2 C s 242 -6.116012 9 C s 213 6.051966 8 C s 271 6.056989 10 C s 97 -5.708398 4 C s 72 -5.490730 3 C s 82 -4.725380 3 C dxx 64 -4.264190 3 C s Vector 360 Occ=0.000000D+00 E= 1.832228D+00 MO Center= -6.1D-01, 2.8D-01, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.174083 5 C s 155 -18.098860 6 C s 97 -10.945046 4 C s 72 8.798627 3 C s 43 -8.347232 2 C s 122 -5.905751 5 C s 101 5.678532 4 C s 184 5.706386 7 C s 151 4.932615 6 C s 159 -4.481522 6 C s Vector 361 Occ=0.000000D+00 E= 1.843578D+00 MO Center= 7.0D-02, 3.2D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 14.962404 9 C s 213 -8.690919 8 C s 68 7.804601 3 C s 271 -7.199740 10 C s 184 6.951843 7 C s 126 -6.230671 5 C s 130 4.743622 5 C s 238 -4.128465 9 C s 244 -4.134368 9 C py 217 -3.912964 8 C s Vector 362 Occ=0.000000D+00 E= 1.868997D+00 MO Center= 5.2D-01, 1.8D-01, 7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.319942 4 C s 242 8.734586 9 C s 271 -6.507737 10 C s 155 -6.110217 6 C s 184 6.058147 7 C s 275 6.044211 10 C s 68 -5.454945 3 C s 213 -4.001378 8 C s 159 3.666970 6 C s 43 3.444563 2 C s Vector 363 Occ=0.000000D+00 E= 1.881339D+00 MO Center= -9.9D-01, 9.0D-02, -1.0D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -23.409056 5 C s 97 22.317014 4 C s 155 18.165726 6 C s 68 -15.989951 3 C s 242 -11.205320 9 C s 184 -11.125150 7 C s 213 10.422049 8 C s 39 7.953675 2 C s 129 6.762693 5 C pz 98 6.706074 4 C px Vector 364 Occ=0.000000D+00 E= 1.899897D+00 MO Center= 4.5D-01, 5.3D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.643237 7 C s 155 -13.337208 6 C s 213 -11.371781 8 C s 242 7.320870 9 C s 271 -6.688257 10 C s 180 -5.200187 7 C s 186 -4.470734 7 C py 158 -4.126121 6 C pz 201 -3.984597 7 C dyy 215 -3.615004 8 C py Vector 365 Occ=0.000000D+00 E= 1.924768D+00 MO Center= -1.9D-01, 4.0D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.386278 7 C s 155 -6.573456 6 C s 213 -5.038580 8 C s 216 3.269758 8 C pz 151 2.742324 6 C s 186 -2.730660 7 C py 180 -2.476879 7 C s 333 2.284481 12 C s 198 -2.272260 7 C dxx 171 -2.233673 6 C dxz Vector 366 Occ=0.000000D+00 E= 1.947724D+00 MO Center= -3.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.595702 10 C s 115 -3.061442 4 C dyz 333 3.070953 12 C s 170 -2.971649 6 C dxy 560 -2.844477 34 H s 72 2.633833 3 C s 430 -2.645799 21 H s 480 2.500881 26 H s 141 -2.443072 5 C dxy 580 2.406912 36 H s Vector 367 Occ=0.000000D+00 E= 1.985101D+00 MO Center= 2.7D+00, -2.9D-01, 2.8D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 7.102814 11 C s 275 -5.944054 10 C s 315 -5.769466 11 C dxy 242 5.424206 9 C s 213 -5.258675 8 C s 184 4.783974 7 C s 344 -4.542766 12 C dxy 155 -4.237234 6 C s 570 4.226917 35 H s 560 4.108720 34 H s Vector 368 Occ=0.000000D+00 E= 2.013630D+00 MO Center= 3.0D+00, -2.6D-01, 3.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.964086 10 C s 560 -7.220817 34 H s 318 6.468693 11 C dyz 325 -6.310286 12 C s 580 6.321653 36 H s 296 5.786382 11 C s 267 -5.590953 10 C s 317 5.497434 11 C dyy 346 -5.471515 12 C dyy 347 -5.199626 12 C dyz Vector 369 Occ=0.000000D+00 E= 2.640778D+00 MO Center= -3.5D+00, -1.8D+00, -3.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.139128 2 C s 360 2.693260 14 H s 370 -2.536513 15 H s 101 -2.298007 4 C s 12 -2.235225 1 C py 390 1.904231 17 H s 14 -1.783439 1 C s 97 -1.709911 4 C s 362 -1.689163 14 H s 41 1.663980 2 C py Vector 370 Occ=0.000000D+00 E= 2.709615D+00 MO Center= -2.2D+00, -1.1D+00, -2.7D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.254488 2 C s 68 -6.752522 3 C s 97 5.329488 4 C s 43 -5.139990 2 C s 126 -5.154167 5 C s 275 4.264288 10 C s 155 3.748285 6 C s 72 3.630543 3 C s 350 2.775310 13 H s 400 2.351491 18 H s Vector 371 Occ=0.000000D+00 E= 2.728443D+00 MO Center= 2.0D+00, 4.3D-02, 2.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.599342 10 C s 304 -6.709958 11 C s 271 -4.430347 10 C s 246 -3.906309 9 C s 242 3.756126 9 C s 159 3.696522 6 C s 72 3.620103 3 C s 184 3.391767 7 C s 217 -3.350216 8 C s 155 -3.221877 6 C s Vector 372 Occ=0.000000D+00 E= 2.749105D+00 MO Center= 2.6D+00, -9.4D-02, 2.6D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.925626 10 C s 304 2.818283 11 C s 43 2.420878 2 C s 306 2.432188 11 C py 220 -2.224879 8 C pz 562 2.206478 34 H s 101 -2.063272 4 C s 246 1.964746 9 C s 502 -1.848336 28 H s 126 1.737508 5 C s Vector 373 Occ=0.000000D+00 E= 2.774605D+00 MO Center= -4.2D-01, 6.7D-02, -6.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.416643 2 C s 68 5.935133 3 C s 101 -5.422401 4 C s 14 -4.469788 1 C s 97 -3.664396 4 C s 155 3.341499 6 C s 39 -3.284518 2 C s 72 -2.772282 3 C s 304 2.710105 11 C s 75 2.603326 3 C pz Vector 374 Occ=0.000000D+00 E= 2.787298D+00 MO Center= 1.1D+00, -1.6D-01, 1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 5.029569 11 C s 333 -4.118251 12 C s 275 -3.147406 10 C s 159 -3.061260 6 C s 43 -2.827083 2 C s 246 2.769830 9 C s 220 -2.379495 8 C pz 570 -2.284491 35 H s 72 2.203999 3 C s 502 -2.199017 28 H s Vector 375 Occ=0.000000D+00 E= 2.795333D+00 MO Center= 9.0D-01, -3.1D-01, 5.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.134428 3 C s 14 -2.123606 1 C s 390 1.936601 17 H s 126 -1.902279 5 C s 490 -1.884232 27 H s 520 -1.640924 30 H s 75 -1.582017 3 C pz 155 -1.565532 6 C s 410 -1.539749 19 H s 220 1.388273 8 C pz Vector 376 Occ=0.000000D+00 E= 2.802500D+00 MO Center= -8.5D-01, -3.3D-03, -7.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.169784 2 C s 304 5.549710 11 C s 333 -5.513997 12 C s 130 3.400698 5 C s 126 3.336865 5 C s 72 -3.219282 3 C s 191 3.044928 7 C pz 275 -2.876030 10 C s 14 -2.570105 1 C s 161 2.371963 6 C py Vector 377 Occ=0.000000D+00 E= 2.814843D+00 MO Center= -1.4D-02, 9.4D-02, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.042848 3 C s 43 -3.994407 2 C s 271 3.456328 10 C s 104 3.336218 4 C pz 159 -3.182013 6 C s 131 2.742850 5 C px 130 -2.697522 5 C s 10 -2.144829 1 C s 68 2.138172 3 C s 300 -2.143604 11 C s Vector 378 Occ=0.000000D+00 E= 2.831988D+00 MO Center= -6.3D-02, -3.3D-01, 2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.190979 8 C s 420 2.188153 20 H s 550 -2.135674 33 H s 68 -1.919835 3 C s 72 1.859435 3 C s 500 1.848445 28 H s 502 -1.816541 28 H s 155 1.732084 6 C s 216 1.678537 8 C pz 580 1.671564 36 H s Vector 379 Occ=0.000000D+00 E= 2.848892D+00 MO Center= -2.1D-01, 9.7D-03, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.966969 2 C s 333 4.566741 12 C s 101 -3.627819 4 C s 155 3.582081 6 C s 304 -3.449239 11 C s 242 -3.262737 9 C s 126 -2.683767 5 C s 97 2.571849 4 C s 213 2.436915 8 C s 580 2.290018 36 H s Vector 380 Occ=0.000000D+00 E= 2.870785D+00 MO Center= -4.6D-01, -2.7D-01, -3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.272440 1 C s 43 -5.762120 2 C s 72 4.268578 3 C s 130 -3.388395 5 C s 184 3.172044 7 C s 68 2.781864 3 C s 275 2.211830 10 C s 370 2.215235 15 H s 133 2.169918 5 C pz 247 -2.130813 9 C px Vector 381 Occ=0.000000D+00 E= 2.877781D+00 MO Center= 3.4D-01, 3.7D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.645642 2 C s 161 3.053265 6 C py 191 2.664591 7 C pz 271 -2.534947 10 C s 512 2.403875 29 H s 213 2.334901 8 C s 217 -2.239980 8 C s 430 -2.111026 21 H s 39 -2.088912 2 C s 442 -2.092483 22 H s Vector 382 Occ=0.000000D+00 E= 2.892788D+00 MO Center= 7.3D-01, 4.1D-01, 7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.886784 2 C s 130 5.422268 5 C s 275 -3.654969 10 C s 191 3.433522 7 C pz 213 -3.196399 8 C s 160 3.166966 6 C px 72 -3.068471 3 C s 14 -2.856730 1 C s 490 2.748322 27 H s 162 2.659362 6 C pz Vector 383 Occ=0.000000D+00 E= 2.910486D+00 MO Center= 5.9D-01, 1.6D-01, 5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -4.848305 12 C s 304 4.505295 11 C s 97 3.010133 4 C s 72 -2.918999 3 C s 184 2.713488 7 C s 580 -2.445440 36 H s 213 -2.402988 8 C s 450 2.146576 23 H s 43 2.049249 2 C s 130 2.005395 5 C s Vector 384 Occ=0.000000D+00 E= 2.916267D+00 MO Center= 9.1D-01, -8.0D-03, 6.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.407813 2 C s 97 4.032263 4 C s 333 2.789982 12 C s 126 -2.560484 5 C s 14 -2.524198 1 C s 130 2.477876 5 C s 72 -2.443571 3 C s 213 2.384534 8 C s 490 -2.347925 27 H s 220 2.095269 8 C pz Vector 385 Occ=0.000000D+00 E= 2.934319D+00 MO Center= -1.7D+00, -1.1D+00, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.935982 2 C s 14 4.577148 1 C s 126 -4.317259 5 C s 97 3.040013 4 C s 350 2.979389 13 H s 184 -2.912496 7 C s 75 -2.566641 3 C pz 101 2.012529 4 C s 69 1.887199 3 C px 400 -1.887666 18 H s Vector 386 Occ=0.000000D+00 E= 2.943736D+00 MO Center= 3.2D-01, 5.0D-01, 8.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.403880 10 C s 275 3.344718 10 C s 72 3.056973 3 C s 155 2.611228 6 C s 333 -2.185797 12 C s 43 -1.936574 2 C s 520 -1.799457 30 H s 304 -1.727979 11 C s 133 1.713280 5 C pz 126 -1.699271 5 C s Vector 387 Occ=0.000000D+00 E= 2.952259D+00 MO Center= 1.5D+00, 2.7D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.332559 6 C s 242 -3.290749 9 C s 271 -3.248980 10 C s 530 2.746073 31 H s 213 2.700945 8 C s 130 -2.530689 5 C s 220 -2.455894 8 C pz 304 2.432914 11 C s 131 -2.146486 5 C px 580 -2.125524 36 H s Vector 388 Occ=0.000000D+00 E= 2.968568D+00 MO Center= -5.3D-01, 8.5D-02, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.350852 7 C s 68 2.565785 3 C s 39 -1.927123 2 C s 213 -1.928131 8 C s 97 -1.905957 4 C s 126 -1.755079 5 C s 214 1.667646 8 C px 242 -1.570827 9 C s 333 1.543381 12 C s 410 -1.455307 19 H s Vector 389 Occ=0.000000D+00 E= 2.990733D+00 MO Center= 1.7D-01, 9.6D-02, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.760023 4 C s 43 2.707880 2 C s 430 -2.234280 21 H s 580 -2.221382 36 H s 155 2.159489 6 C s 510 2.015571 29 H s 550 -1.788067 33 H s 490 -1.751818 27 H s 325 1.737725 12 C s 520 1.630229 30 H s Vector 390 Occ=0.000000D+00 E= 3.004108D+00 MO Center= 6.6D-01, 8.2D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.634711 3 C s 304 3.231424 11 C s 159 -2.769880 6 C s 97 -2.461587 4 C s 460 -2.452848 24 H s 300 -2.153010 11 C s 188 -2.089244 7 C s 130 -2.009865 5 C s 333 -1.994258 12 C s 246 1.979906 9 C s Vector 391 Occ=0.000000D+00 E= 3.009985D+00 MO Center= -3.7D-01, -2.2D-01, -6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.407960 9 C s 14 -2.816178 1 C s 216 -2.704103 8 C pz 97 -1.916038 4 C s 101 1.870454 4 C s 155 -1.790013 6 C s 130 1.769452 5 C s 500 -1.719944 28 H s 502 1.648065 28 H s 370 -1.558493 15 H s Vector 392 Occ=0.000000D+00 E= 3.029681D+00 MO Center= -4.3D-01, -2.1D-01, -6.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.815107 5 C s 39 -4.364763 2 C s 97 -3.550978 4 C s 68 3.319421 3 C s 246 -2.973517 9 C s 400 2.879178 18 H s 304 -2.681593 11 C s 69 -2.550490 3 C px 155 -2.287565 6 C s 350 -2.052792 13 H s Vector 393 Occ=0.000000D+00 E= 3.034369D+00 MO Center= 8.3D-01, 1.4D-01, 9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.602784 10 C s 72 5.665848 3 C s 130 -3.989469 5 C s 304 -3.884564 11 C s 101 -3.409346 4 C s 300 2.856207 11 C s 570 2.608401 35 H s 246 -2.363795 9 C s 155 2.348715 6 C s 126 -2.285380 5 C s Vector 394 Occ=0.000000D+00 E= 3.040850D+00 MO Center= -9.5D-01, 5.2D-02, -1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.061467 2 C s 130 4.391763 5 C s 246 -3.451521 9 C s 217 -3.384459 8 C s 275 -2.690724 10 C s 220 2.408216 8 C pz 131 2.394747 5 C px 242 2.334547 9 C s 101 2.291689 4 C s 97 -2.171191 4 C s Vector 395 Occ=0.000000D+00 E= 3.048881D+00 MO Center= 6.9D-01, 3.6D-01, 8.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 3.383363 11 C s 126 2.952632 5 C s 155 -2.853960 6 C s 275 -2.365216 10 C s 333 -2.251360 12 C s 271 2.228323 10 C s 130 1.983348 5 C s 220 -1.928587 8 C pz 480 -1.789757 26 H s 440 1.761751 22 H s Vector 396 Occ=0.000000D+00 E= 3.062975D+00 MO Center= -4.6D-01, 1.4D-01, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.766241 2 C s 101 -4.253287 4 C s 304 3.997185 11 C s 72 -3.557979 3 C s 75 3.466377 3 C pz 271 2.880200 10 C s 97 2.608889 4 C s 275 -2.471798 10 C s 188 -2.306071 7 C s 333 -2.244342 12 C s Vector 397 Occ=0.000000D+00 E= 3.075648D+00 MO Center= -1.2D+00, -2.3D-01, -1.2D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 3.355350 11 C s 159 -2.676148 6 C s 275 -2.549633 10 C s 68 2.394954 3 C s 10 -2.353619 1 C s 155 2.256808 6 C s 450 -2.157385 23 H s 220 -2.070943 8 C pz 72 2.054580 3 C s 71 2.040474 3 C pz Vector 398 Occ=0.000000D+00 E= 3.083725D+00 MO Center= -7.3D-01, -1.6D-01, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.235216 7 C s 126 4.098938 5 C s 97 -3.185409 4 C s 39 -2.285501 2 C s 360 -2.263558 14 H s 410 2.071714 19 H s 43 1.926422 2 C s 370 -1.929510 15 H s 470 -1.926260 25 H s 129 -1.898877 5 C pz Vector 399 Occ=0.000000D+00 E= 3.134530D+00 MO Center= 6.2D-01, -6.6D-03, 9.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.406892 10 C s 242 -2.764318 9 C s 184 -2.537409 7 C s 43 -2.343876 2 C s 155 2.107197 6 C s 500 1.825612 28 H s 510 1.713414 29 H s 560 -1.649514 34 H s 540 -1.621511 32 H s 550 1.587967 33 H s Vector 400 Occ=0.000000D+00 E= 3.148403D+00 MO Center= 6.7D-01, 1.4D-02, 4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.013822 11 C s 97 3.249841 4 C s 72 -2.749104 3 C s 10 2.573563 1 C s 275 -2.526693 10 C s 187 2.354422 7 C pz 184 2.276538 7 C s 68 -2.227540 3 C s 213 -2.055342 8 C s 220 -2.042843 8 C pz Vector 401 Occ=0.000000D+00 E= 3.194340D+00 MO Center= 1.9D+00, -3.1D-01, 1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.293303 10 C s 333 -4.356104 12 C s 213 3.288647 8 C s 271 3.146703 10 C s 304 2.802873 11 C s 97 -2.534487 4 C s 220 -2.046995 8 C pz 249 -2.007371 9 C pz 329 -1.883412 12 C s 217 -1.820819 8 C s Vector 402 Occ=0.000000D+00 E= 3.196727D+00 MO Center= 2.5D+00, -4.4D-01, 2.4D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.406641 10 C s 184 -3.107457 7 C s 275 2.765865 10 C s 242 -1.865852 9 C s 300 -1.584881 11 C s 304 -1.526251 11 C s 216 -1.283798 8 C pz 580 -1.083112 36 H s 72 1.065586 3 C s 217 -1.053722 8 C s Vector 403 Occ=0.000000D+00 E= 3.216563D+00 MO Center= 1.7D+00, -7.5D-01, 1.5D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.938570 9 C s 333 -2.951078 12 C s 126 2.486219 5 C s 304 2.476545 11 C s 97 -2.061913 4 C s 68 1.877334 3 C s 329 -1.657264 12 C s 10 -1.567059 1 C s 161 1.545493 6 C py 305 1.527806 11 C px Vector 404 Occ=0.000000D+00 E= 3.219949D+00 MO Center= -2.7D+00, -1.8D+00, -2.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.247913 2 C s 370 -1.926055 15 H s 360 1.777804 14 H s 184 1.638900 7 C s 28 -1.505413 1 C dyz 101 -1.459259 4 C s 12 -1.193430 1 C py 16 0.937905 1 C py 362 -0.928163 14 H s 22 0.892237 1 C dyz Vector 405 Occ=0.000000D+00 E= 3.237714D+00 MO Center= 2.3D-01, -3.1D-01, 3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.039217 3 C s 242 3.555709 9 C s 39 -3.210736 2 C s 126 3.003272 5 C s 213 -2.540038 8 C s 220 2.307100 8 C pz 271 -1.995674 10 C s 43 -1.853860 2 C s 420 -1.743074 20 H s 244 -1.598114 9 C py Vector 406 Occ=0.000000D+00 E= 3.253580D+00 MO Center= -1.2D-01, -5.3D-02, -7.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.180668 7 C s 155 5.044536 6 C s 213 3.684110 8 C s 242 -3.210364 9 C s 97 2.681991 4 C s 271 2.210150 10 C s 43 -2.006348 2 C s 490 -1.673178 27 H s 249 -1.663565 9 C pz 215 1.653275 8 C py Vector 407 Occ=0.000000D+00 E= 3.270247D+00 MO Center= -9.3D-01, -4.7D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.718112 3 C s 304 -1.972668 11 C s 390 -1.856810 17 H s 329 1.697554 12 C s 450 -1.624299 23 H s 184 1.601413 7 C s 480 1.496562 26 H s 520 -1.260469 30 H s 333 1.174922 12 C s 560 -1.147496 34 H s Vector 408 Occ=0.000000D+00 E= 3.277214D+00 MO Center= 2.0D+00, -1.6D-01, 1.8D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.221612 10 C s 242 5.191584 9 C s 184 5.017031 7 C s 329 4.949724 12 C s 333 3.923888 12 C s 220 3.445205 8 C pz 213 -3.379965 8 C s 304 -3.020301 11 C s 275 -2.407970 10 C s 246 -2.322897 9 C s Vector 409 Occ=0.000000D+00 E= 3.307371D+00 MO Center= 1.0D+00, -2.7D-01, 9.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.883242 10 C s 72 2.116485 3 C s 97 -2.105457 4 C s 271 2.103133 10 C s 329 -1.846741 12 C s 242 1.727610 9 C s 43 1.710588 2 C s 101 -1.706979 4 C s 126 -1.699678 5 C s 470 -1.548852 25 H s Vector 410 Occ=0.000000D+00 E= 3.319227D+00 MO Center= 5.6D-01, 3.1D-01, 8.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -3.722057 9 C s 155 3.645937 6 C s 213 3.285313 8 C s 43 -1.985605 2 C s 272 -1.918190 10 C px 184 -1.874095 7 C s 218 -1.848038 8 C px 217 1.833895 8 C s 550 1.833592 33 H s 130 -1.780502 5 C s Vector 411 Occ=0.000000D+00 E= 3.343569D+00 MO Center= -4.8D-01, -1.3D-01, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.380334 9 C s 213 -2.214307 8 C s 304 -2.046892 11 C s 155 -1.939398 6 C s 275 1.840515 10 C s 70 1.591351 3 C py 410 1.528762 19 H s 490 -1.529215 27 H s 300 -1.424095 11 C s 244 -1.394624 9 C py Vector 412 Occ=0.000000D+00 E= 3.345553D+00 MO Center= -1.2D+00, -3.9D-02, -1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.367383 2 C s 68 3.130238 3 C s 304 3.051367 11 C s 275 -2.859552 10 C s 97 -2.649710 4 C s 220 -2.283763 8 C pz 101 -2.107469 4 C s 132 2.059727 5 C py 131 -1.962303 5 C px 126 1.911241 5 C s Vector 413 Occ=0.000000D+00 E= 3.363033D+00 MO Center= 1.6D+00, 3.5D-01, 1.7D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.875341 10 C s 242 3.739472 9 C s 271 -3.292569 10 C s 329 2.773288 12 C s 333 -2.666646 12 C s 43 2.444093 2 C s 304 2.444266 11 C s 161 1.835852 6 C py 130 1.798997 5 C s 159 -1.715921 6 C s Vector 414 Occ=0.000000D+00 E= 3.378854D+00 MO Center= 5.7D-01, 3.6D-01, 8.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.576337 10 C s 275 2.324592 10 C s 333 2.162289 12 C s 246 -2.100319 9 C s 242 2.089265 9 C s 247 2.036806 9 C px 97 -2.008364 4 C s 213 -1.816691 8 C s 184 1.803130 7 C s 10 -1.771397 1 C s Vector 415 Occ=0.000000D+00 E= 3.391186D+00 MO Center= 1.8D-01, 2.6D-01, 8.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.388299 10 C s 275 -2.330014 10 C s 155 -2.146387 6 C s 243 -1.972922 9 C px 490 1.744023 27 H s 329 -1.645833 12 C s 185 -1.631081 7 C px 43 -1.597454 2 C s 520 -1.543535 30 H s 184 -1.498816 7 C s Vector 416 Occ=0.000000D+00 E= 3.399488D+00 MO Center= -1.4D+00, -5.6D-01, -1.9D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.688839 3 C s 155 2.504922 6 C s 275 2.239319 10 C s 420 2.127192 20 H s 104 1.927635 4 C pz 184 -1.857005 7 C s 75 -1.651613 3 C pz 400 1.601966 18 H s 402 -1.460290 18 H s 39 1.438248 2 C s Vector 417 Occ=0.000000D+00 E= 3.403397D+00 MO Center= 3.1D-01, 2.3D-01, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.931046 10 C s 155 3.517613 6 C s 184 -3.507242 7 C s 242 -2.990252 9 C s 101 -2.507216 4 C s 43 2.086959 2 C s 10 -1.959379 1 C s 68 1.947034 3 C s 450 1.542807 23 H s 131 -1.501678 5 C px Vector 418 Occ=0.000000D+00 E= 3.409502D+00 MO Center= 2.2D+00, -2.9D-01, 2.0D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.727153 10 C s 300 -4.235534 11 C s 275 3.527039 10 C s 302 -2.622500 11 C py 561 -1.943253 34 H s 325 -1.886286 12 C s 296 1.843814 11 C s 306 -1.792151 11 C py 580 1.690681 36 H s 10 1.625162 1 C s Vector 419 Occ=0.000000D+00 E= 3.428958D+00 MO Center= 1.4D-02, 5.4D-01, 8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 480 -2.146011 26 H s 43 2.125438 2 C s 530 1.922711 31 H s 333 1.824086 12 C s 161 1.807876 6 C py 440 1.814220 22 H s 75 1.728893 3 C pz 100 -1.678059 4 C pz 155 1.562428 6 C s 129 -1.482377 5 C pz Vector 420 Occ=0.000000D+00 E= 3.432511D+00 MO Center= -3.2D-01, 5.0D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.321655 5 C s 97 -3.006371 4 C s 43 -2.474725 2 C s 72 2.004895 3 C s 156 1.789495 6 C px 333 1.725413 12 C s 470 -1.675868 25 H s 480 -1.581872 26 H s 510 1.525557 29 H s 214 1.515394 8 C px Vector 421 Occ=0.000000D+00 E= 3.448273D+00 MO Center= 5.9D-01, 5.1D-01, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.577005 6 C s 184 -4.305327 7 C s 329 3.194518 12 C s 271 -3.148188 10 C s 304 3.017989 11 C s 126 -2.829603 5 C s 333 -2.322842 12 C s 242 1.944154 9 C s 246 1.864768 9 C s 301 -1.827680 11 C px Vector 422 Occ=0.000000D+00 E= 3.451578D+00 MO Center= -2.4D+00, -9.5D-01, -2.5D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.218957 1 C s 39 -4.009228 2 C s 11 2.881267 1 C px 40 2.513786 2 C px 41 1.528117 2 C py 99 1.487244 4 C py 68 1.429578 3 C s 184 1.374833 7 C s 25 1.309524 1 C dxy 43 -1.303101 2 C s Vector 423 Occ=0.000000D+00 E= 3.478038D+00 MO Center= -7.6D-01, 1.2D-01, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.422838 2 C s 126 -3.611754 5 C s 10 -2.633589 1 C s 217 2.363085 8 C s 213 -2.304603 8 C s 184 -2.217983 7 C s 155 2.132441 6 C s 14 -2.116607 1 C s 43 2.109896 2 C s 156 1.840946 6 C px Vector 424 Occ=0.000000D+00 E= 3.480935D+00 MO Center= 3.8D-01, 2.2D-01, 5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.971092 8 C s 184 -4.757704 7 C s 242 -4.476441 9 C s 97 3.074611 4 C s 333 -2.899441 12 C s 275 2.789808 10 C s 215 2.448079 8 C py 217 -2.115046 8 C s 245 2.031992 9 C pz 130 1.904562 5 C s Vector 425 Occ=0.000000D+00 E= 3.486249D+00 MO Center= 6.4D-01, -1.5D-01, 7.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 6.015014 12 C s 304 -4.957959 11 C s 97 -3.358236 4 C s 68 3.239252 3 C s 246 -3.216277 9 C s 72 2.737379 3 C s 242 2.303043 9 C s 305 -2.179065 11 C px 220 2.135106 8 C pz 43 -2.077208 2 C s Vector 426 Occ=0.000000D+00 E= 3.497354D+00 MO Center= 3.2D-01, -1.1D-01, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.647592 4 C s 68 -4.601699 3 C s 184 -4.346946 7 C s 333 3.027016 12 C s 275 -2.285473 10 C s 580 1.962157 36 H s 325 -1.924886 12 C s 213 1.853524 8 C s 127 1.747621 5 C px 93 -1.619289 4 C s Vector 427 Occ=0.000000D+00 E= 3.503951D+00 MO Center= -5.5D-01, -5.5D-01, -7.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.137337 2 C s 155 3.636253 6 C s 126 -3.244959 5 C s 71 2.775344 3 C pz 271 2.670356 10 C s 42 2.263353 2 C pz 213 2.059147 8 C s 304 2.062877 11 C s 97 -1.905682 4 C s 333 -1.876035 12 C s Vector 428 Occ=0.000000D+00 E= 3.510115D+00 MO Center= 1.7D-01, 1.6D-01, 7.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.068884 2 C s 126 -3.126694 5 C s 333 2.657835 12 C s 184 2.492479 7 C s 213 -2.238930 8 C s 68 2.093822 3 C s 304 -2.083348 11 C s 155 2.071407 6 C s 242 2.061839 9 C s 101 -2.030606 4 C s Vector 429 Occ=0.000000D+00 E= 3.520636D+00 MO Center= -4.6D-01, -8.2D-02, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.057078 5 C s 213 4.537833 8 C s 184 -4.394737 7 C s 39 -4.215628 2 C s 242 -3.219352 9 C s 275 -2.350133 10 C s 42 -2.036317 2 C pz 14 1.851725 1 C s 71 -1.785821 3 C pz 100 -1.732556 4 C pz Vector 430 Occ=0.000000D+00 E= 3.527884D+00 MO Center= 4.6D-01, -5.4D-02, 5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.820136 4 C s 68 4.421938 3 C s 184 1.871870 7 C s 540 -1.680742 32 H s 286 1.462171 10 C dxy 10 -1.258274 1 C s 158 -1.261871 6 C pz 220 -1.225038 8 C pz 267 1.228423 10 C s 271 -1.221035 10 C s Vector 431 Occ=0.000000D+00 E= 3.536871D+00 MO Center= -9.8D-01, -4.0D-01, -8.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.120631 6 C s 39 2.586148 2 C s 271 -2.425869 10 C s 220 -1.891292 8 C pz 10 -1.791300 1 C s 43 1.766766 2 C s 400 1.698735 18 H s 71 1.667153 3 C pz 184 -1.612513 7 C s 101 -1.557679 4 C s Vector 432 Occ=0.000000D+00 E= 3.543339D+00 MO Center= -1.3D-01, -3.9D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 3.529867 12 C s 304 -2.836546 11 C s 275 -2.579393 10 C s 43 2.534700 2 C s 400 -2.214954 18 H s 217 2.087790 8 C s 101 -1.757682 4 C s 39 1.683438 2 C s 305 -1.664434 11 C px 540 1.590146 32 H s Vector 433 Occ=0.000000D+00 E= 3.552306D+00 MO Center= 9.4D-01, -7.3D-02, 1.3D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.304870 10 C s 155 2.237672 6 C s 101 -2.158447 4 C s 540 -2.102091 32 H s 159 1.900988 6 C s 130 -1.719234 5 C s 126 -1.638668 5 C s 131 -1.484993 5 C px 580 -1.483631 36 H s 249 -1.436251 9 C pz Vector 434 Occ=0.000000D+00 E= 3.560021D+00 MO Center= 7.6D-01, 3.1D-01, 8.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -5.343844 9 C s 213 5.080985 8 C s 43 -3.641142 2 C s 184 -3.619950 7 C s 126 -2.880180 5 C s 155 2.449468 6 C s 39 -2.123239 2 C s 570 2.019438 35 H s 271 1.713603 10 C s 244 1.648074 9 C py Vector 435 Occ=0.000000D+00 E= 3.566177D+00 MO Center= -6.8D-01, -5.7D-02, -6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.892430 3 C s 304 -2.815219 11 C s 333 2.818851 12 C s 300 2.020653 11 C s 185 1.615429 7 C px 470 1.570452 25 H s 490 -1.498959 27 H s 271 -1.451815 10 C s 500 -1.456983 28 H s 213 1.426412 8 C s Vector 436 Occ=0.000000D+00 E= 3.573199D+00 MO Center= -1.6D+00, -8.4D-01, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.596041 7 C s 213 -3.208920 8 C s 97 -3.060985 4 C s 360 -2.214662 14 H s 68 1.992107 3 C s 242 1.866105 9 C s 39 -1.848859 2 C s 28 1.733540 1 C dyz 14 -1.575652 1 C s 8 1.556499 1 C py Vector 437 Occ=0.000000D+00 E= 3.573896D+00 MO Center= -8.8D-01, -9.4D-02, -8.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.590321 5 C s 155 -6.311997 6 C s 158 -2.482270 6 C pz 271 2.468877 10 C s 184 2.391001 7 C s 100 -2.093514 4 C pz 97 -2.043566 4 C s 390 -2.042364 17 H s 39 -2.016119 2 C s 333 -1.997864 12 C s Vector 438 Occ=0.000000D+00 E= 3.583717D+00 MO Center= -2.3D+00, -8.5D-01, -2.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.222986 6 C s 126 -2.891529 5 C s 72 2.612268 3 C s 130 -1.887440 5 C s 14 -1.799824 1 C s 370 -1.800766 15 H s 450 -1.795507 23 H s 8 -1.770488 1 C py 480 1.540057 26 H s 191 -1.495932 7 C pz Vector 439 Occ=0.000000D+00 E= 3.595837D+00 MO Center= -4.1D-01, 1.9D-01, -4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.612523 3 C s 97 -2.755100 4 C s 68 2.528001 3 C s 155 -2.339948 6 C s 271 2.024537 10 C s 500 1.848580 28 H s 133 1.537479 5 C pz 10 -1.514573 1 C s 187 -1.451068 7 C pz 128 1.391193 5 C py Vector 440 Occ=0.000000D+00 E= 3.598452D+00 MO Center= -1.5D-01, -1.1D-01, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.096563 4 C s 126 -2.805479 5 C s 271 -2.398008 10 C s 72 -2.374554 3 C s 155 2.382555 6 C s 129 2.126048 5 C pz 184 -2.052315 7 C s 213 1.938963 8 C s 130 1.898046 5 C s 510 -1.877480 29 H s Vector 441 Occ=0.000000D+00 E= 3.609254D+00 MO Center= 2.0D-01, 2.4D-01, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.461015 11 C s 300 -2.842956 11 C s 333 -2.506576 12 C s 275 -2.272557 10 C s 126 2.232834 5 C s 155 -1.883724 6 C s 430 1.733550 21 H s 71 -1.618876 3 C pz 97 -1.584054 4 C s 246 1.560757 9 C s Vector 442 Occ=0.000000D+00 E= 3.617035D+00 MO Center= -2.8D-01, 1.7D-03, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.964281 4 C s 184 -2.388348 7 C s 68 -2.286485 3 C s 242 -2.253242 9 C s 39 2.169110 2 C s 213 2.070185 8 C s 72 -1.882155 3 C s 127 1.806031 5 C px 460 1.795049 24 H s 156 1.620224 6 C px Vector 443 Occ=0.000000D+00 E= 3.627479D+00 MO Center= -1.7D-01, 1.4D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.408436 2 C s 243 -2.650127 9 C px 72 -2.613564 3 C s 216 -2.154545 8 C pz 101 -2.044263 4 C s 126 -1.928767 5 C s 530 1.857035 31 H s 39 1.803592 2 C s 260 1.629506 9 C dyz 55 1.543002 2 C dxz Vector 444 Occ=0.000000D+00 E= 3.634281D+00 MO Center= -7.7D-01, 5.8D-03, -8.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.493786 2 C s 14 -3.727685 1 C s 101 -3.232955 4 C s 39 2.608160 2 C s 126 -2.620286 5 C s 68 -2.526351 3 C s 333 -1.959917 12 C s 220 -1.775278 8 C pz 213 1.756836 8 C s 380 -1.721295 16 H s Vector 445 Occ=0.000000D+00 E= 3.646609D+00 MO Center= -3.9D-01, 2.1D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.465881 3 C s 104 2.280855 4 C pz 131 2.262283 5 C px 97 -1.985209 4 C s 184 1.946308 7 C s 275 -1.697294 10 C s 500 1.565771 28 H s 159 -1.552030 6 C s 99 -1.519512 4 C py 70 1.509634 3 C py Vector 446 Occ=0.000000D+00 E= 3.665762D+00 MO Center= -3.6D-01, 2.1D-01, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.921909 4 C s 184 -3.035835 7 C s 68 -2.922262 3 C s 185 2.797018 7 C px 213 2.400651 8 C s 155 2.085568 6 C s 242 -2.066205 9 C s 216 1.891242 8 C pz 40 1.542908 2 C px 6 1.466680 1 C s Vector 447 Occ=0.000000D+00 E= 3.672745D+00 MO Center= -1.5D+00, -6.5D-01, -1.9D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.741749 1 C s 43 -2.927056 2 C s 72 -2.858020 3 C s 130 2.703718 5 C s 101 2.527393 4 C s 39 -2.337075 2 C s 380 2.109996 16 H s 6 -1.923665 1 C s 217 -1.822263 8 C s 360 1.819378 14 H s Vector 448 Occ=0.000000D+00 E= 3.677369D+00 MO Center= 5.6D-01, 1.3D-01, 5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.691251 10 C s 304 -5.158950 11 C s 130 -3.539505 5 C s 242 -3.004989 9 C s 101 -2.981215 4 C s 333 2.760173 12 C s 300 2.742369 11 C s 159 2.569113 6 C s 329 -2.368486 12 C s 155 2.127869 6 C s Vector 449 Occ=0.000000D+00 E= 3.686619D+00 MO Center= 1.7D+00, 1.1D-02, 1.7D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -2.158270 11 C s 275 2.110596 10 C s 246 -1.801272 9 C s 97 -1.755654 4 C s 213 -1.524313 8 C s 218 1.506130 8 C px 184 1.396190 7 C s 160 1.331901 6 C px 261 -1.298094 9 C dzz 217 -1.281517 8 C s Vector 450 Occ=0.000000D+00 E= 3.688992D+00 MO Center= -4.9D-01, -1.8D-01, -5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 3.613060 11 C s 275 -2.673611 10 C s 530 2.556759 31 H s 43 -2.050882 2 C s 512 1.965156 29 H s 243 -1.929170 9 C px 442 -1.879284 22 H s 159 -1.863645 6 C s 55 -1.854280 2 C dxz 101 1.805826 4 C s Vector 451 Occ=0.000000D+00 E= 3.690578D+00 MO Center= 1.3D+00, 2.6D-01, 1.5D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.387673 10 C s 300 3.359013 11 C s 242 -2.857378 9 C s 213 2.809627 8 C s 43 -2.729284 2 C s 304 -2.295566 11 C s 155 2.147064 6 C s 159 1.804739 6 C s 580 1.780103 36 H s 520 1.737247 30 H s Vector 452 Occ=0.000000D+00 E= 3.701010D+00 MO Center= 4.5D-01, 2.4D-01, 5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.038526 11 C s 530 2.516389 31 H s 275 -2.475827 10 C s 220 -2.456204 8 C pz 245 2.323220 9 C pz 325 2.006660 12 C s 213 1.964787 8 C s 520 -1.958974 30 H s 257 -1.770484 9 C dxy 560 1.661858 34 H s Vector 453 Occ=0.000000D+00 E= 3.712497D+00 MO Center= -5.8D-01, 8.2D-02, -8.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.278670 3 C s 275 3.922336 10 C s 126 -2.026575 5 C s 97 -1.943554 4 C s 184 1.904343 7 C s 304 -1.857896 11 C s 68 1.537719 3 C s 99 1.437863 4 C py 127 -1.395698 5 C px 39 1.385145 2 C s Vector 454 Occ=0.000000D+00 E= 3.717380D+00 MO Center= -1.0D+00, -9.2D-02, -1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.376248 3 C s 130 -3.485745 5 C s 68 3.076380 3 C s 184 -2.256965 7 C s 104 2.172506 4 C pz 100 2.110091 4 C pz 101 -1.908620 4 C s 133 1.869408 5 C pz 159 -1.808454 6 C s 271 1.779102 10 C s Vector 455 Occ=0.000000D+00 E= 3.731854D+00 MO Center= -7.1D-02, 4.5D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.263699 4 C s 213 -2.511589 8 C s 242 2.498779 9 C s 72 -2.015111 3 C s 43 1.926565 2 C s 500 1.679019 28 H s 144 -1.480787 5 C dyz 184 1.427422 7 C s 142 -1.413034 5 C dxz 440 -1.298670 22 H s Vector 456 Occ=0.000000D+00 E= 3.742262D+00 MO Center= 6.2D-01, 3.6D-01, 8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.937191 6 C s 43 -2.518762 2 C s 72 2.501385 3 C s 184 -2.434874 7 C s 275 2.425765 10 C s 271 2.307121 10 C s 187 1.816954 7 C pz 540 -1.669776 32 H s 301 1.618504 11 C px 550 1.566944 33 H s Vector 457 Occ=0.000000D+00 E= 3.745542D+00 MO Center= -1.2D+00, -1.3D-01, -1.0D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.484929 2 C s 101 -2.278115 4 C s 275 1.738110 10 C s 155 1.645173 6 C s 350 1.482217 13 H s 430 1.429633 21 H s 185 1.362438 7 C px 72 1.296857 3 C s 191 -1.297973 7 C pz 97 -1.235511 4 C s Vector 458 Occ=0.000000D+00 E= 3.749871D+00 MO Center= -1.0D+00, 2.6D-01, -1.2D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.462526 10 C s 184 4.341651 7 C s 130 -3.343433 5 C s 157 -3.308794 6 C py 304 -3.053518 11 C s 470 -2.824002 25 H s 440 2.775767 22 H s 159 2.640707 6 C s 131 -2.552323 5 C px 480 -2.406446 26 H s Vector 459 Occ=0.000000D+00 E= 3.762319D+00 MO Center= 1.2D+00, 9.4D-02, 1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.333911 10 C s 242 3.246630 9 C s 72 3.043791 3 C s 304 -2.377533 11 C s 43 -2.261964 2 C s 570 2.268555 35 H s 214 -2.085659 8 C px 271 -1.894067 10 C s 347 -1.830099 12 C dyz 126 -1.802138 5 C s Vector 460 Occ=0.000000D+00 E= 3.769261D+00 MO Center= 1.3D-01, 3.4D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.013261 9 C s 43 2.848757 2 C s 155 -2.442921 6 C s 184 2.366913 7 C s 304 -2.231612 11 C s 214 -2.191194 8 C px 510 -2.093042 29 H s 213 -2.055246 8 C s 450 1.995844 23 H s 126 1.982988 5 C s Vector 461 Occ=0.000000D+00 E= 3.776356D+00 MO Center= -1.5D-01, 3.2D-01, -9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 2.577170 12 C s 184 2.322534 7 C s 131 2.080886 5 C px 220 1.774610 8 C pz 246 -1.657408 9 C s 72 1.645368 3 C s 242 1.594472 9 C s 502 1.556972 28 H s 490 -1.534883 27 H s 410 1.516444 19 H s Vector 462 Occ=0.000000D+00 E= 3.782713D+00 MO Center= -5.3D-01, 4.0D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.786950 2 C s 161 3.007556 6 C py 191 2.550080 7 C pz 103 1.722871 4 C py 75 1.575008 3 C pz 126 1.550400 5 C s 159 -1.479106 6 C s 249 1.434657 9 C pz 400 1.392242 18 H s 72 1.367193 3 C s Vector 463 Occ=0.000000D+00 E= 3.786648D+00 MO Center= -2.5D-01, 4.1D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.359689 3 C s 130 -3.338960 5 C s 97 -2.954118 4 C s 68 2.472369 3 C s 126 2.411834 5 C s 275 2.322595 10 C s 160 -1.908081 6 C px 480 1.911073 26 H s 242 1.635003 9 C s 217 1.561952 8 C s Vector 464 Occ=0.000000D+00 E= 3.795501D+00 MO Center= 1.3D+00, 5.2D-01, 1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.264628 11 C s 333 2.543917 12 C s 275 -2.290882 10 C s 184 -2.263668 7 C s 271 -2.190400 10 C s 213 1.949839 8 C s 242 -1.924924 9 C s 245 1.732335 9 C pz 560 1.700725 34 H s 257 -1.664621 9 C dxy Vector 465 Occ=0.000000D+00 E= 3.819517D+00 MO Center= -1.3D+00, -4.2D-01, -1.7D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.273214 3 C s 130 -4.659731 5 C s 275 3.394089 10 C s 304 -3.358949 11 C s 68 -3.107988 3 C s 43 -2.955016 2 C s 191 -2.100598 7 C pz 103 1.793030 4 C py 57 1.772921 2 C dyz 69 1.770023 3 C px Vector 466 Occ=0.000000D+00 E= 3.822183D+00 MO Center= -6.0D-01, 1.4D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.573032 2 C s 410 -1.960560 19 H s 430 -1.969814 21 H s 98 1.835956 4 C px 72 -1.705732 3 C s 184 1.710038 7 C s 86 -1.596097 3 C dyz 112 -1.565793 4 C dxy 187 1.564801 7 C pz 160 1.526966 6 C px Vector 467 Occ=0.000000D+00 E= 3.826659D+00 MO Center= 9.0D-01, 4.7D-02, 8.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 318 2.497058 11 C dyz 560 -2.288195 34 H s 184 -2.262933 7 C s 580 1.893299 36 H s 347 -1.559269 12 C dyz 216 -1.526509 8 C pz 390 -1.511414 17 H s 155 1.493875 6 C s 238 1.436735 9 C s 267 -1.313197 10 C s Vector 468 Occ=0.000000D+00 E= 3.828863D+00 MO Center= -3.5D-01, 3.1D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.380752 1 C s 520 -2.253768 30 H s 275 -2.129592 10 C s 43 -2.050435 2 C s 101 1.807560 4 C s 218 1.782820 8 C px 400 1.774948 18 H s 187 1.763857 7 C pz 100 -1.672933 4 C pz 220 1.665316 8 C pz Vector 469 Occ=0.000000D+00 E= 3.848514D+00 MO Center= 1.4D-01, -1.0D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.081712 5 C s 43 2.451734 2 C s 220 2.246363 8 C pz 72 -1.904257 3 C s 275 -1.866881 10 C s 155 -1.839790 6 C s 191 1.700955 7 C pz 450 -1.571949 23 H s 160 1.561191 6 C px 318 -1.553556 11 C dyz Vector 470 Occ=0.000000D+00 E= 3.850451D+00 MO Center= 7.1D-01, 7.3D-01, 8.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.722881 9 C s 490 2.307706 27 H s 267 -2.210939 10 C s 213 -1.921986 8 C s 126 1.823978 5 C s 260 -1.762403 9 C dyz 130 -1.694460 5 C s 186 -1.646525 7 C py 100 -1.482533 4 C pz 189 -1.433805 7 C px Vector 471 Occ=0.000000D+00 E= 3.859806D+00 MO Center= -9.1D-01, 8.8D-02, -8.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.288933 7 C s 43 -1.873869 2 C s 72 1.763109 3 C s 97 1.676371 4 C s 440 1.642032 22 H s 271 -1.540165 10 C s 460 1.495847 24 H s 122 -1.405776 5 C s 200 1.359992 7 C dxz 113 1.299190 4 C dxz Vector 472 Occ=0.000000D+00 E= 3.864248D+00 MO Center= -8.0D-01, -1.3D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.510430 3 C s 271 -1.711359 10 C s 180 -1.687590 7 C s 304 -1.660719 11 C s 84 -1.609347 3 C dxz 198 -1.529069 7 C dxx 490 1.536148 27 H s 97 -1.478223 4 C s 132 1.484560 5 C py 43 -1.433041 2 C s Vector 473 Occ=0.000000D+00 E= 3.873853D+00 MO Center= -1.4D+00, -2.7D-01, -1.5D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.743151 2 C s 97 1.838210 4 C s 129 1.821018 5 C pz 126 -1.627112 5 C s 86 -1.546918 3 C dyz 220 1.459510 8 C pz 228 -1.428032 8 C dxy 440 -1.331717 22 H s 10 -1.302090 1 C s 72 1.279880 3 C s Vector 474 Occ=0.000000D+00 E= 3.886416D+00 MO Center= 4.6D-01, -3.9D-03, 7.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.759949 9 C s 213 -3.374608 8 C s 43 3.240381 2 C s 101 -2.400797 4 C s 14 -2.365278 1 C s 275 2.348095 10 C s 72 2.099591 3 C s 580 -2.083629 36 H s 220 -2.042692 8 C pz 130 -1.800692 5 C s Vector 475 Occ=0.000000D+00 E= 3.893672D+00 MO Center= -3.1D-01, -1.5D-02, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.117782 10 C s 333 -2.285855 12 C s 213 2.153110 8 C s 217 -1.846299 8 C s 420 1.747244 20 H s 126 -1.723387 5 C s 14 -1.705266 1 C s 440 1.674113 22 H s 159 1.590246 6 C s 560 -1.363908 34 H s Vector 476 Occ=0.000000D+00 E= 3.896183D+00 MO Center= 1.0D+00, 2.1D-01, 1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.892472 10 C s 304 -4.795908 11 C s 246 -3.330445 9 C s 159 2.769475 6 C s 217 -2.311640 8 C s 14 2.299048 1 C s 191 2.084922 7 C pz 257 -1.785494 9 C dxy 242 1.688846 9 C s 271 -1.670716 10 C s Vector 477 Occ=0.000000D+00 E= 3.903106D+00 MO Center= -1.1D+00, 3.0D-02, -1.3D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.184255 2 C s 14 -3.443268 1 C s 72 -3.283948 3 C s 304 -3.043656 11 C s 101 -2.734163 4 C s 218 2.411281 8 C px 490 2.252459 27 H s 130 2.067807 5 C s 151 -1.817779 6 C s 220 1.797138 8 C pz Vector 478 Occ=0.000000D+00 E= 3.914537D+00 MO Center= 4.6D-01, 1.7D-01, 6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.438866 3 C s 275 5.087286 10 C s 333 -2.497837 12 C s 126 -2.237923 5 C s 130 -2.093063 5 C s 249 -1.873155 9 C pz 155 1.822040 6 C s 580 1.826905 36 H s 344 1.696755 12 C dxy 188 -1.638777 7 C s Vector 479 Occ=0.000000D+00 E= 3.920394D+00 MO Center= 1.1D+00, 1.5D-01, 1.3D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.065541 3 C s 155 2.755759 6 C s 213 2.067587 8 C s 43 -1.998838 2 C s 126 -1.901300 5 C s 333 -1.627796 12 C s 159 -1.583367 6 C s 301 1.427234 11 C px 39 1.336533 2 C s 161 1.317344 6 C py Vector 480 Occ=0.000000D+00 E= 3.940023D+00 MO Center= -1.5D+00, -5.0D-01, -1.8D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.505737 2 C s 14 -2.971912 1 C s 101 -2.746702 4 C s 97 2.434480 4 C s 68 -1.691598 3 C s 144 -1.523938 5 C dyz 72 -1.297034 3 C s 173 1.294621 6 C dyz 115 1.116739 4 C dyz 440 -1.121620 22 H s Vector 481 Occ=0.000000D+00 E= 3.945139D+00 MO Center= 3.9D-01, 8.0D-01, 4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.556765 5 C s 101 3.477263 4 C s 217 -3.176247 8 C s 184 -3.142528 7 C s 126 -2.772234 5 C s 155 2.476934 6 C s 170 2.317150 6 C dxy 213 2.263556 8 C s 246 -2.202014 9 C s 43 -2.125625 2 C s Vector 482 Occ=0.000000D+00 E= 3.959009D+00 MO Center= 8.7D-01, -1.5D-01, 6.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.479376 2 C s 333 -2.568886 12 C s 101 -2.312297 4 C s 275 -2.317449 10 C s 304 2.289957 11 C s 75 2.121621 3 C pz 161 1.664642 6 C py 300 1.445765 11 C s 271 -1.430520 10 C s 126 1.385968 5 C s Vector 483 Occ=0.000000D+00 E= 3.969481D+00 MO Center= -6.5D-03, 4.5D-01, 3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.620212 10 C s 101 -3.829942 4 C s 43 3.791391 2 C s 304 -3.421600 11 C s 184 -2.884497 7 C s 246 -2.788626 9 C s 159 2.666552 6 C s 217 -2.668635 8 C s 126 2.264071 5 C s 130 -2.033100 5 C s Vector 484 Occ=0.000000D+00 E= 3.972144D+00 MO Center= 2.3D+00, -4.2D-01, 1.9D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.340214 8 C s 246 2.213533 9 C s 130 -1.920222 5 C s 101 -1.806558 4 C s 275 -1.616887 10 C s 184 -1.591336 7 C s 220 -1.540534 8 C pz 126 1.531879 5 C s 304 1.516788 11 C s 43 1.287571 2 C s Vector 485 Occ=0.000000D+00 E= 3.991654D+00 MO Center= -9.7D-01, -4.1D-01, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.607865 2 C s 275 -1.971347 10 C s 184 1.667700 7 C s 132 1.368257 5 C py 220 1.291323 8 C pz 75 1.245469 3 C pz 126 1.250305 5 C s 128 1.054238 5 C py 73 1.014460 3 C px 157 -0.997193 6 C py Vector 486 Occ=0.000000D+00 E= 3.998131D+00 MO Center= 3.4D+00, -8.3D-01, 2.7D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.159366 10 C s 72 2.015555 3 C s 217 -1.649852 8 C s 304 -1.573733 11 C s 246 -1.299870 9 C s 14 -0.948139 1 C s 249 -0.941777 9 C pz 159 0.845874 6 C s 191 0.747993 7 C pz 306 -0.707825 11 C py Vector 487 Occ=0.000000D+00 E= 4.007215D+00 MO Center= -3.2D-01, -2.3D-01, -1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.242864 1 C s 43 -1.976986 2 C s 72 -1.959093 3 C s 213 -1.454079 8 C s 191 -1.325815 7 C pz 104 -1.304342 4 C pz 249 -1.213604 9 C pz 126 1.201507 5 C s 131 -1.199482 5 C px 220 1.179303 8 C pz Vector 488 Occ=0.000000D+00 E= 4.009648D+00 MO Center= 1.7D-01, 4.7D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.785579 10 C s 217 -3.211820 8 C s 159 2.137076 6 C s 246 -2.023045 9 C s 14 1.895416 1 C s 300 -1.837003 11 C s 184 1.625326 7 C s 333 -1.590925 12 C s 304 -1.474731 11 C s 500 1.296295 28 H s Vector 489 Occ=0.000000D+00 E= 4.010144D+00 MO Center= 1.1D+00, 1.4D-01, 1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.802015 8 C s 43 2.604596 2 C s 275 -2.202301 10 C s 271 1.904705 10 C s 126 1.775388 5 C s 14 -1.581255 1 C s 97 -1.357475 4 C s 188 1.291022 7 C s 249 1.231756 9 C pz 189 1.173685 7 C px Vector 490 Occ=0.000000D+00 E= 4.019689D+00 MO Center= -3.7D-01, 1.6D-02, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.580821 2 C s 72 -2.976142 3 C s 130 1.947577 5 C s 159 1.524779 6 C s 217 -1.459140 8 C s 14 -1.282378 1 C s 97 -1.250734 4 C s 271 -1.130005 10 C s 101 -1.095762 4 C s 155 1.023562 6 C s Vector 491 Occ=0.000000D+00 E= 4.032206D+00 MO Center= -2.1D-01, 3.1D-01, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.355505 10 C s 159 2.854700 6 C s 304 -2.213052 11 C s 43 -2.125404 2 C s 161 -2.134464 6 C py 217 -2.008221 8 C s 72 -1.836615 3 C s 246 -1.608697 9 C s 14 1.538481 1 C s 191 -1.450349 7 C pz Vector 492 Occ=0.000000D+00 E= 4.042362D+00 MO Center= 1.4D+00, 2.1D-01, 2.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.029162 10 C s 130 -2.685958 5 C s 72 2.187026 3 C s 43 -1.902475 2 C s 218 -1.531004 8 C px 272 -1.366879 10 C px 131 -1.233883 5 C px 126 1.222908 5 C s 249 -1.196555 9 C pz 68 1.180443 3 C s Vector 493 Occ=0.000000D+00 E= 4.049976D+00 MO Center= 6.7D-01, -4.4D-02, 6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.983055 3 C s 275 3.485368 10 C s 271 -1.643339 10 C s 130 -1.598684 5 C s 304 -1.491585 11 C s 14 -1.473529 1 C s 247 -1.223975 9 C px 103 1.174845 4 C py 133 1.166059 5 C pz 126 1.134008 5 C s Vector 494 Occ=0.000000D+00 E= 4.054949D+00 MO Center= 1.2D+00, 2.2D-01, 1.1D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.003993 10 C s 72 1.737291 3 C s 217 -1.672925 8 C s 247 -1.608169 9 C px 315 -1.352421 11 C dxy 246 -1.339902 9 C s 131 1.330141 5 C px 218 1.181244 8 C px 530 1.041473 31 H s 126 1.014314 5 C s Vector 495 Occ=0.000000D+00 E= 4.070762D+00 MO Center= -2.0D+00, -7.1D-01, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.000258 10 C s 304 -2.003353 11 C s 97 -1.732135 4 C s 130 -1.632354 5 C s 72 1.395216 3 C s 430 1.381232 21 H s 39 1.207272 2 C s 101 -1.165096 4 C s 400 1.142333 18 H s 83 -1.103197 3 C dxy Vector 496 Occ=0.000000D+00 E= 4.076893D+00 MO Center= -1.0D+00, -3.5D-01, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.281654 3 C s 275 3.851224 10 C s 14 -3.153046 1 C s 68 -2.164819 3 C s 97 2.098368 4 C s 155 -1.702950 6 C s 131 1.644126 5 C px 104 1.608032 4 C pz 304 -1.603984 11 C s 130 -1.560325 5 C s Vector 497 Occ=0.000000D+00 E= 4.085763D+00 MO Center= -1.9D+00, -9.6D-01, -2.7D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.724836 3 C s 130 -3.098954 5 C s 14 -2.667653 1 C s 43 2.024258 2 C s 101 -1.901249 4 C s 218 -1.809409 8 C px 220 -1.718513 8 C pz 69 1.658463 3 C px 400 -1.564254 18 H s 217 1.555683 8 C s Vector 498 Occ=0.000000D+00 E= 4.090543D+00 MO Center= 6.2D-01, 4.7D-01, 6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -2.679185 9 C s 304 2.622780 11 C s 213 2.605367 8 C s 126 1.624680 5 C s 97 -1.365864 4 C s 244 1.276854 9 C py 300 1.278237 11 C s 333 -1.268439 12 C s 188 -1.236040 7 C s 216 1.135359 8 C pz Vector 499 Occ=0.000000D+00 E= 4.097968D+00 MO Center= -9.1D-01, 9.2D-02, -8.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.797581 10 C s 217 -2.437325 8 C s 68 2.311289 3 C s 72 -2.072830 3 C s 97 -1.807852 4 C s 159 1.658196 6 C s 246 -1.536541 9 C s 156 -1.212746 6 C px 43 1.159817 2 C s 104 -1.165429 4 C pz Vector 500 Occ=0.000000D+00 E= 4.108495D+00 MO Center= -1.2D+00, -3.9D-01, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.066880 3 C s 130 -1.897583 5 C s 43 -1.715622 2 C s 97 -1.715221 4 C s 271 -1.589916 10 C s 159 -1.492508 6 C s 68 1.228783 3 C s 70 1.185710 3 C py 188 -1.180189 7 C s 99 1.114218 4 C py Vector 501 Occ=0.000000D+00 E= 4.110482D+00 MO Center= -9.4D-02, -6.5D-02, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.882806 8 C s 271 -2.162626 10 C s 304 1.990067 11 C s 300 1.831917 11 C s 242 -1.632501 9 C s 333 -1.524695 12 C s 229 1.169955 8 C dxz 246 1.066992 9 C s 220 -1.031744 8 C pz 318 0.996462 11 C dyz Vector 502 Occ=0.000000D+00 E= 4.123952D+00 MO Center= -1.5D+00, -3.1D-01, -1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -2.893344 4 C s 130 -2.667962 5 C s 43 2.644306 2 C s 218 -1.750045 8 C px 333 1.573657 12 C s 217 1.336476 8 C s 160 -1.265060 6 C px 512 -1.241701 29 H s 74 1.104664 3 C py 271 1.105804 10 C s Vector 503 Occ=0.000000D+00 E= 4.138485D+00 MO Center= -1.1D+00, -3.1D-01, -9.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.496144 3 C s 101 2.426244 4 C s 333 -2.355757 12 C s 300 -2.098399 11 C s 43 -2.034682 2 C s 304 1.671632 11 C s 329 1.593983 12 C s 218 1.552930 8 C px 217 -1.538765 8 C s 188 -1.506816 7 C s Vector 504 Occ=0.000000D+00 E= 4.145438D+00 MO Center= -1.3D+00, -4.0D-01, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.550986 7 C s 155 -2.050760 6 C s 126 1.637405 5 C s 213 -1.644457 8 C s 300 -1.590089 11 C s 72 1.427846 3 C s 43 1.193784 2 C s 74 1.189228 3 C py 129 -1.176204 5 C pz 217 -1.099464 8 C s Vector 505 Occ=0.000000D+00 E= 4.150930D+00 MO Center= -2.6D+00, -1.3D+00, -2.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.415786 4 C s 68 -1.869716 3 C s 13 -1.119547 1 C pz 70 -0.992688 3 C py 115 0.966243 4 C dyz 86 -0.818500 3 C dyz 98 0.821037 4 C px 126 -0.820138 5 C s 93 -0.793962 4 C s 14 -0.767547 1 C s Vector 506 Occ=0.000000D+00 E= 4.160678D+00 MO Center= 3.4D-02, 1.7D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.107235 5 C s 275 -3.879207 10 C s 72 -3.517142 3 C s 101 2.836746 4 C s 246 -2.028352 9 C s 333 1.958091 12 C s 220 1.710093 8 C pz 184 1.565567 7 C s 191 1.440028 7 C pz 103 -1.318416 4 C py Vector 507 Occ=0.000000D+00 E= 4.169604D+00 MO Center= -1.0D+00, -2.2D-01, -8.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.871741 11 C s 329 -1.608955 12 C s 101 -1.577181 4 C s 130 -1.540304 5 C s 275 1.386966 10 C s 97 1.318944 4 C s 14 -1.308225 1 C s 220 -1.311616 8 C pz 43 1.225040 2 C s 160 -1.206884 6 C px Vector 508 Occ=0.000000D+00 E= 4.186936D+00 MO Center= 1.0D+00, 2.3D-01, 1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.078995 11 C s 560 2.119001 34 H s 329 -2.050183 12 C s 296 -1.872574 11 C s 271 -1.810889 10 C s 319 -1.668066 11 C dzz 101 1.563286 4 C s 318 -1.504598 11 C dyz 315 -1.489939 11 C dxy 187 -1.368190 7 C pz Vector 509 Occ=0.000000D+00 E= 4.194547D+00 MO Center= 4.1D-01, 3.1D-01, 6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.964956 9 C s 213 -2.896072 8 C s 329 2.711430 12 C s 300 -2.625846 11 C s 68 1.971022 3 C s 97 -1.770265 4 C s 214 -1.712963 8 C px 304 -1.603529 11 C s 244 -1.552847 9 C py 99 1.364868 4 C py Vector 510 Occ=0.000000D+00 E= 4.199678D+00 MO Center= 1.4D+00, 5.4D-01, 1.8D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.858993 7 C s 213 -3.591452 8 C s 304 -2.267565 11 C s 560 2.060914 34 H s 126 -1.988736 5 C s 220 1.809269 8 C pz 242 1.792329 9 C s 215 -1.756991 8 C py 275 1.556364 10 C s 329 -1.552568 12 C s Vector 511 Occ=0.000000D+00 E= 4.212695D+00 MO Center= -3.1D-01, 2.3D-01, 3.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.689841 8 C s 184 -2.992110 7 C s 68 2.697939 3 C s 275 2.589220 10 C s 43 -2.257378 2 C s 242 -2.172742 9 C s 126 2.093247 5 C s 333 -2.079402 12 C s 14 1.586411 1 C s 39 -1.539750 2 C s Vector 512 Occ=0.000000D+00 E= 4.227109D+00 MO Center= -8.3D-01, 4.2D-01, -9.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.424161 6 C s 126 -5.185735 5 C s 68 4.726641 3 C s 43 2.022927 2 C s 97 -1.985987 4 C s 151 -1.692812 6 C s 156 -1.695682 6 C px 127 -1.657218 5 C px 122 1.398387 5 C s 158 1.334399 6 C pz Vector 513 Occ=0.000000D+00 E= 4.235263D+00 MO Center= -1.6D+00, -5.2D-01, -2.0D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.939164 4 C s 68 -4.504793 3 C s 10 3.377058 1 C s 14 3.288624 1 C s 39 -2.750896 2 C s 43 -2.702628 2 C s 242 2.036618 9 C s 213 -1.929449 8 C s 155 -1.906028 6 C s 70 -1.756058 3 C py Vector 514 Occ=0.000000D+00 E= 4.244909D+00 MO Center= 3.6D-01, 8.9D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -3.086437 9 C s 184 2.906750 7 C s 271 -2.438213 10 C s 14 2.201980 1 C s 39 -2.095388 2 C s 126 -1.957435 5 C s 333 1.916847 12 C s 216 1.906274 8 C pz 155 1.885615 6 C s 10 1.674590 1 C s Vector 515 Occ=0.000000D+00 E= 4.250294D+00 MO Center= 1.1D+00, 3.4D-01, 1.3D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.637628 9 C s 213 -5.023266 8 C s 300 -3.758946 11 C s 184 3.494122 7 C s 275 -3.270466 10 C s 329 2.632872 12 C s 304 2.429796 11 C s 244 -2.197763 9 C py 560 -2.139071 34 H s 43 -2.022974 2 C s Vector 516 Occ=0.000000D+00 E= 4.262681D+00 MO Center= -5.7D-01, 6.5D-02, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.641355 3 C s 97 -3.202350 4 C s 126 3.069491 5 C s 242 2.498751 9 C s 39 -2.456407 2 C s 130 -2.359810 5 C s 155 -2.205316 6 C s 72 1.981178 3 C s 304 1.811183 11 C s 101 -1.538561 4 C s Vector 517 Occ=0.000000D+00 E= 4.272312D+00 MO Center= -8.3D-01, 1.5D-01, -1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.011470 7 C s 126 -3.604731 5 C s 43 3.395076 2 C s 213 -3.276722 8 C s 14 -2.921126 1 C s 39 2.872558 2 C s 275 -2.370818 10 C s 97 1.876380 4 C s 242 1.861221 9 C s 10 -1.622870 1 C s Vector 518 Occ=0.000000D+00 E= 4.277923D+00 MO Center= -5.7D-01, 5.0D-02, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.570666 7 C s 213 -4.517785 8 C s 242 1.885544 9 C s 39 -1.723963 2 C s 97 -1.433436 4 C s 71 -1.333546 3 C pz 186 -1.288711 7 C py 215 -1.221553 8 C py 72 -1.208446 3 C s 126 1.180297 5 C s Vector 519 Occ=0.000000D+00 E= 4.279941D+00 MO Center= 1.8D+00, 1.9D-01, 2.7D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.797308 10 C s 329 -3.862718 12 C s 184 -3.489881 7 C s 301 3.345391 11 C px 274 -3.070138 10 C pz 267 -2.282144 10 C s 273 -2.183220 10 C py 302 -2.054523 11 C py 300 -1.815873 11 C s 216 -1.773605 8 C pz Vector 520 Occ=0.000000D+00 E= 4.295431D+00 MO Center= -5.2D-01, -3.1D-01, -9.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.687335 4 C s 184 -3.577070 7 C s 68 -3.358475 3 C s 39 3.293505 2 C s 126 -2.975542 5 C s 101 -2.538805 4 C s 155 2.445582 6 C s 275 2.258402 10 C s 43 2.201720 2 C s 213 1.712588 8 C s Vector 521 Occ=0.000000D+00 E= 4.308807D+00 MO Center= 1.4D+00, -8.0D-01, 1.3D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 3.088299 12 C s 126 2.542274 5 C s 301 -2.210907 11 C px 39 -1.930344 2 C s 213 -1.428656 8 C s 184 1.287992 7 C s 97 -1.255549 4 C s 101 1.205205 4 C s 130 1.194934 5 C s 315 -1.197066 11 C dxy Vector 522 Occ=0.000000D+00 E= 4.327921D+00 MO Center= -1.1D+00, 1.7D-01, -6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.870379 4 C s 68 -3.369841 3 C s 39 2.970800 2 C s 129 2.505646 5 C pz 126 -2.096137 5 C s 98 2.027400 4 C px 127 1.939831 5 C px 93 -1.481902 4 C s 275 1.402590 10 C s 128 1.383399 5 C py Vector 523 Occ=0.000000D+00 E= 4.337053D+00 MO Center= -2.2D+00, -6.0D-01, -2.4D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.238591 4 C s 126 -4.685848 5 C s 184 -4.372318 7 C s 213 3.023408 8 C s 242 -2.206168 9 C s 155 2.161306 6 C s 129 2.136057 5 C pz 98 1.989521 4 C px 14 -1.870859 1 C s 100 1.682486 4 C pz Vector 524 Occ=0.000000D+00 E= 4.352661D+00 MO Center= 3.7D-01, 9.9D-01, -1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.936944 7 C s 155 -4.464728 6 C s 97 -4.351654 4 C s 271 3.705913 10 C s 158 -3.233758 6 C pz 300 -2.803198 11 C s 275 2.230381 10 C s 72 2.147692 3 C s 68 2.105353 3 C s 185 -2.112001 7 C px Vector 525 Occ=0.000000D+00 E= 4.379399D+00 MO Center= -2.5D-01, 1.7D-01, -1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.029427 2 C s 271 -3.379715 10 C s 184 3.359191 7 C s 300 2.705760 11 C s 155 -2.506220 6 C s 72 2.381213 3 C s 242 2.048390 9 C s 159 -2.035001 6 C s 213 -2.016642 8 C s 75 1.819968 3 C pz Vector 526 Occ=0.000000D+00 E= 4.383743D+00 MO Center= 7.5D-01, 1.1D+00, 6.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.452365 6 C s 126 -3.937018 5 C s 97 3.270843 4 C s 184 -2.927508 7 C s 185 2.412294 7 C px 245 1.906885 9 C pz 68 -1.773915 3 C s 187 1.761000 7 C pz 39 1.432079 2 C s 244 -1.423057 9 C py Vector 527 Occ=0.000000D+00 E= 4.392758D+00 MO Center= -3.3D-01, 4.9D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.689489 4 C s 242 -2.429062 9 C s 39 2.060542 2 C s 126 -1.966568 5 C s 98 1.950356 4 C px 157 -1.930548 6 C py 244 1.917719 9 C py 72 1.607758 3 C s 155 1.375648 6 C s 130 1.363364 5 C s Vector 528 Occ=0.000000D+00 E= 4.409186D+00 MO Center= -1.1D+00, 2.8D-01, -9.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.689115 7 C s 213 -3.496484 8 C s 155 -3.074412 6 C s 97 2.502435 4 C s 242 2.506036 9 C s 68 -2.482136 3 C s 127 2.364242 5 C px 72 -2.251068 3 C s 126 2.138833 5 C s 275 -1.874841 10 C s Vector 529 Occ=0.000000D+00 E= 4.416105D+00 MO Center= -1.1D+00, -1.9D-02, -1.0D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.386229 8 C s 184 -2.832413 7 C s 155 -2.304351 6 C s 333 -2.106413 12 C s 304 1.965283 11 C s 98 -1.639141 4 C px 158 -1.580198 6 C pz 69 1.567530 3 C px 71 1.463284 3 C pz 72 1.451047 3 C s Vector 530 Occ=0.000000D+00 E= 4.442822D+00 MO Center= -3.7D-01, 1.9D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.449834 5 C s 155 -6.356837 6 C s 184 4.293198 7 C s 130 3.854275 5 C s 97 -3.223385 4 C s 213 -3.187067 8 C s 39 -2.987507 2 C s 68 2.908597 3 C s 275 -2.737098 10 C s 101 2.686565 4 C s Vector 531 Occ=0.000000D+00 E= 4.450401D+00 MO Center= 4.3D-01, 1.0D+00, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.020268 7 C s 155 -3.320879 6 C s 275 2.859667 10 C s 213 -2.421274 8 C s 242 1.881731 9 C s 215 -1.850202 8 C py 126 1.808536 5 C s 187 -1.602076 7 C pz 271 -1.517182 10 C s 300 1.417609 11 C s Vector 532 Occ=0.000000D+00 E= 4.461414D+00 MO Center= 2.3D-02, -3.2D-02, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.022312 3 C s 126 -2.579694 5 C s 275 -2.518198 10 C s 155 2.232408 6 C s 159 -2.169878 6 C s 97 2.088378 4 C s 216 2.014424 8 C pz 127 -1.863306 5 C px 333 1.733020 12 C s 71 1.701561 3 C pz Vector 533 Occ=0.000000D+00 E= 4.477291D+00 MO Center= -1.7D+00, -1.9D-01, -1.4D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.520621 2 C s 39 3.133355 2 C s 126 -2.913911 5 C s 68 -2.692170 3 C s 97 2.197710 4 C s 100 1.916206 4 C pz 69 1.878616 3 C px 130 1.402273 5 C s 300 -1.388544 11 C s 216 -1.289227 8 C pz Vector 534 Occ=0.000000D+00 E= 4.518099D+00 MO Center= -7.0D-01, 3.2D-01, -5.7D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.794407 6 C s 126 -3.705790 5 C s 72 -2.130490 3 C s 130 2.044810 5 C s 158 1.901712 6 C pz 122 1.779233 5 C s 151 -1.776389 6 C s 129 1.627450 5 C pz 101 1.582244 4 C s 450 -1.586259 23 H s Vector 535 Occ=0.000000D+00 E= 4.534290D+00 MO Center= 6.1D-01, -3.4D-02, 4.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 3.215439 11 C s 580 -2.321270 36 H s 329 2.307677 12 C s 159 -2.291021 6 C s 333 -2.060162 12 C s 188 -1.850083 7 C s 560 1.828331 34 H s 275 -1.817022 10 C s 300 -1.789775 11 C s 318 -1.773281 11 C dyz Vector 536 Occ=0.000000D+00 E= 4.537325D+00 MO Center= 5.6D-01, 2.5D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 2.986252 8 C pz 126 2.889468 5 C s 271 -2.639992 10 C s 97 -2.580476 4 C s 158 -1.512524 6 C pz 460 -1.372559 24 H s 43 1.277032 2 C s 155 -1.265025 6 C s 71 -1.241099 3 C pz 180 1.122257 7 C s Vector 537 Occ=0.000000D+00 E= 4.635380D+00 MO Center= 1.2D+00, -8.9D-02, 1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.638226 10 C s 329 2.072830 12 C s 580 -1.961368 36 H s 570 -1.882926 35 H s 159 1.860263 6 C s 347 1.726066 12 C dyz 271 -1.705526 10 C s 325 1.449904 12 C s 242 1.327691 9 C s 213 -1.247725 8 C s Vector 538 Occ=0.000000D+00 E= 4.719369D+00 MO Center= 1.5D-01, -2.4D-01, -1.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.757343 10 C s 304 -3.764186 11 C s 159 3.300885 6 C s 43 -2.868342 2 C s 188 1.703803 7 C s 155 1.369739 6 C s 246 -1.350052 9 C s 126 -1.333364 5 C s 97 1.218444 4 C s 329 1.197198 12 C s Vector 539 Occ=0.000000D+00 E= 4.780016D+00 MO Center= 2.2D-01, -1.7D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.313190 10 C s 130 -3.653649 5 C s 101 -3.499794 4 C s 304 -2.512853 11 C s 72 1.760962 3 C s 14 1.635784 1 C s 159 1.138433 6 C s 276 1.038694 10 C px 306 -1.029290 11 C py 329 0.984361 12 C s Vector 540 Occ=0.000000D+00 E= 4.829253D+00 MO Center= -7.5D-01, 1.1D-01, -1.0D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.956254 3 C s 14 -2.604463 1 C s 159 -1.734062 6 C s 43 1.696199 2 C s 304 1.537735 11 C s 188 -1.375630 7 C s 101 1.189730 4 C s 155 -1.140562 6 C s 275 -1.122837 10 C s 130 1.084372 5 C s Vector 541 Occ=0.000000D+00 E= 4.881404D+00 MO Center= -1.9D+00, -3.5D-01, -2.1D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.064913 3 C s 130 -4.486746 5 C s 43 4.450638 2 C s 101 -4.452646 4 C s 275 3.622301 10 C s 14 -2.987820 1 C s 304 -2.553924 11 C s 220 -1.248416 8 C pz 104 1.201086 4 C pz 217 1.134845 8 C s Vector 542 Occ=0.000000D+00 E= 4.898345D+00 MO Center= 1.6D+00, 7.2D-01, 1.9D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 3.322867 9 C s 217 2.852443 8 C s 130 -2.489771 5 C s 72 2.462192 3 C s 242 -1.620302 9 C s 271 1.520589 10 C s 159 -1.479166 6 C s 191 -1.396628 7 C pz 155 1.358715 6 C s 43 -1.331718 2 C s Vector 543 Occ=0.000000D+00 E= 4.935982D+00 MO Center= 9.7D-01, 7.3D-01, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.733001 9 C s 213 -2.480415 8 C s 217 2.290519 8 C s 43 -1.811477 2 C s 72 1.745299 3 C s 209 1.313324 8 C s 159 -1.225362 6 C s 275 -1.223896 10 C s 230 1.192611 8 C dyy 101 1.150636 4 C s Vector 544 Occ=0.000000D+00 E= 4.953429D+00 MO Center= -1.9D+00, -8.4D-01, -2.6D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.697345 2 C s 72 -3.659548 3 C s 14 -2.541347 1 C s 130 2.266837 5 C s 39 -2.086485 2 C s 68 1.897659 3 C s 101 -1.755685 4 C s 35 1.232560 2 C s 126 -1.217002 5 C s 159 1.219652 6 C s Vector 545 Occ=0.000000D+00 E= 4.962700D+00 MO Center= 1.9D+00, 2.6D-01, 2.4D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.414217 10 C s 304 -2.938167 11 C s 271 -2.570724 10 C s 246 -2.249232 9 C s 217 -2.020021 8 C s 267 1.860118 10 C s 72 1.593177 3 C s 191 1.522729 7 C pz 155 1.389956 6 C s 159 1.352509 6 C s Vector 546 Occ=0.000000D+00 E= 4.968669D+00 MO Center= -1.8D+00, 9.9D-02, -1.4D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.366332 3 C s 97 4.242680 4 C s 126 -3.911805 5 C s 275 3.489187 10 C s 68 -3.039752 3 C s 304 -2.518431 11 C s 155 2.257754 6 C s 104 2.224306 4 C pz 131 2.113180 5 C px 93 -1.687590 4 C s Vector 547 Occ=0.000000D+00 E= 4.979155D+00 MO Center= 5.8D-01, 1.3D+00, 4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.078832 6 C s 275 -5.095419 10 C s 184 -4.872759 7 C s 126 -3.535081 5 C s 213 2.856052 8 C s 242 -2.620723 9 C s 271 2.504598 10 C s 43 2.443207 2 C s 97 2.123657 4 C s 159 -2.040947 6 C s Vector 548 Occ=0.000000D+00 E= 5.066034D+00 MO Center= -2.3D+00, -1.0D+00, -2.3D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.907679 2 C s 101 -1.658444 4 C s 75 1.244339 3 C pz 333 -1.174494 12 C s 14 -1.149963 1 C s 126 1.041065 5 C s 275 0.947359 10 C s 220 -0.890974 8 C pz 22 -0.866432 1 C dyz 161 0.750678 6 C py Vector 549 Occ=0.000000D+00 E= 5.083020D+00 MO Center= 3.0D+00, -2.7D-01, 3.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.286242 10 C s 306 -1.783916 11 C py 305 1.599347 11 C px 335 1.577640 12 C py 333 -1.551143 12 C s 336 1.302524 12 C pz 571 -1.131884 35 H s 581 1.067412 36 H s 101 -1.047154 4 C s 572 -0.997491 35 H s Vector 550 Occ=0.000000D+00 E= 5.095794D+00 MO Center= 1.5D-01, 1.4D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 1.712469 11 C s 306 1.115602 11 C py 472 -1.086610 25 H s 335 -0.903962 12 C py 402 0.868390 18 H s 132 0.848937 5 C py 75 0.819420 3 C pz 247 -0.772159 9 C px 72 -0.765013 3 C s 220 -0.768320 8 C pz Vector 551 Occ=0.000000D+00 E= 5.101861D+00 MO Center= -2.9D+00, -1.3D+00, -2.9D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.698324 2 C s 68 1.341956 3 C s 275 -1.186960 10 C s 39 -1.079014 2 C s 9 -0.998933 1 C pz 126 0.967980 5 C s 155 -0.944432 6 C s 73 0.933660 3 C px 20 0.870727 1 C dxz 350 -0.803766 13 H s Vector 552 Occ=0.000000D+00 E= 5.122237D+00 MO Center= 1.2D+00, 1.5D+00, 1.6D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.797693 10 C s 159 2.176440 6 C s 189 -1.831431 7 C px 217 -1.792819 8 C s 271 -1.746103 10 C s 249 -1.439247 9 C pz 333 -1.398623 12 C s 132 -1.310708 5 C py 512 1.261030 29 H s 304 -1.184439 11 C s Vector 553 Occ=0.000000D+00 E= 5.135922D+00 MO Center= -2.3D+00, -6.3D-01, -2.1D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.624739 2 C s 101 -2.331802 4 C s 104 1.164803 4 C pz 161 1.083496 6 C py 14 -1.014800 1 C s 39 -0.955911 2 C s 75 0.945509 3 C pz 130 -0.941345 5 C s 275 0.934510 10 C s 22 0.884601 1 C dyz Vector 554 Occ=0.000000D+00 E= 5.149649D+00 MO Center= -2.6D+00, -1.5D+00, -3.9D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.254161 3 C s 43 -3.676613 2 C s 126 2.087892 5 C s 101 1.629197 4 C s 155 -1.517008 6 C s 159 -1.427226 6 C s 130 -1.412133 5 C s 75 -1.376042 3 C pz 104 1.371164 4 C pz 44 -1.161176 2 C px Vector 555 Occ=0.000000D+00 E= 5.171132D+00 MO Center= -1.0D+00, 4.8D-01, -1.1D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.347782 3 C s 217 1.442059 8 C s 130 -1.432763 5 C s 159 -1.212646 6 C s 220 -1.163325 8 C pz 14 -1.152421 1 C s 275 -1.115822 10 C s 184 -1.057632 7 C s 97 -1.040772 4 C s 246 1.031751 9 C s Vector 556 Occ=0.000000D+00 E= 5.183497D+00 MO Center= -7.2D-01, 2.2D-01, -7.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -2.307843 3 C s 43 2.144769 2 C s 304 -2.063065 11 C s 161 -1.756674 6 C py 220 1.578855 8 C pz 75 1.462113 3 C pz 159 1.434752 6 C s 132 1.297089 5 C py 131 -1.253275 5 C px 39 -1.193441 2 C s Vector 557 Occ=0.000000D+00 E= 5.197431D+00 MO Center= 2.4D+00, -2.7D-01, 2.5D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 2.513574 12 C s 326 -2.229431 12 C px 297 -2.093233 11 C px 318 1.860956 11 C dyz 560 -1.776958 34 H s 271 1.658966 10 C s 72 1.572452 3 C s 130 -1.362615 5 C s 304 -1.289515 11 C s 347 -1.271606 12 C dyz Vector 558 Occ=0.000000D+00 E= 5.211953D+00 MO Center= -1.0D+00, 3.3D-02, -1.0D+00, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 -2.097398 5 C py 103 1.992601 4 C py 161 1.464738 6 C py 74 -1.288891 3 C py 184 1.286189 7 C s 102 1.266287 4 C px 217 -1.217981 8 C s 218 1.174403 8 C px 247 -1.144544 9 C px 442 -0.996274 22 H s Vector 559 Occ=0.000000D+00 E= 5.225089D+00 MO Center= 2.1D+00, 2.4D-01, 2.4D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 1.472879 11 C dxz 189 1.438835 7 C px 315 1.409228 11 C dxy 296 1.338150 11 C s 184 1.324499 7 C s 560 -1.280758 34 H s 333 1.265554 12 C s 344 1.241266 12 C dxy 305 -1.227596 11 C px 97 -1.185413 4 C s Vector 560 Occ=0.000000D+00 E= 5.236300D+00 MO Center= 1.4D+00, 6.7D-01, 2.1D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 2.026957 8 C px 72 -1.468415 3 C s 512 1.434990 29 H s 318 1.405396 11 C dyz 333 1.407882 12 C s 560 -1.403092 34 H s 189 -1.384765 7 C px 271 1.385860 10 C s 184 -1.377366 7 C s 275 -1.135227 10 C s Vector 561 Occ=0.000000D+00 E= 8.681702D+00 MO Center= 3.8D+00, -7.9D-01, 3.4D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 6.760689 11 C s 325 -5.481759 12 C s 300 -5.146463 11 C s 296 -4.025269 11 C s 333 -3.983226 12 C s 329 -3.704966 12 C s 188 -2.898006 7 C s 220 -2.654096 8 C pz 340 2.390754 12 C dyy 342 2.380249 12 C dzz Vector 562 Occ=0.000000D+00 E= 8.841159D+00 MO Center= -2.7D+00, -1.2D+00, -2.8D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -5.598757 2 C s 10 5.435334 1 C s 68 -4.847334 3 C s 6 4.344727 1 C s 126 3.395230 5 C s 39 3.346409 2 C s 101 3.041195 4 C s 14 2.654280 1 C s 64 -2.521664 3 C s 35 2.335278 2 C s Vector 563 Occ=0.000000D+00 E= 8.842871D+00 MO Center= -7.6D-01, -1.0D-01, -4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.982448 1 C s 271 4.248917 10 C s 43 -4.063002 2 C s 97 3.459350 4 C s 39 -3.400160 2 C s 184 3.176492 7 C s 242 -3.155249 9 C s 6 2.781643 1 C s 267 2.579070 10 C s 304 -2.515932 11 C s Vector 564 Occ=0.000000D+00 E= 8.850905D+00 MO Center= 8.7D-02, -6.2D-02, 6.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.095879 10 C s 43 4.336249 2 C s 39 4.091706 2 C s 267 3.925736 10 C s 97 -3.822731 4 C s 10 -3.416783 1 C s 242 -2.782269 9 C s 35 2.356616 2 C s 279 -2.093826 10 C dxx 282 -2.089332 10 C dyy Vector 565 Occ=0.000000D+00 E= 8.864823D+00 MO Center= -1.2D-01, 5.0D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -4.545762 6 C s 39 4.138782 2 C s 184 4.033899 7 C s 130 3.769265 5 C s 242 -3.707532 9 C s 213 3.345632 8 C s 180 2.535298 7 C s 35 2.500896 2 C s 151 -2.376278 6 C s 10 -2.312245 1 C s Vector 566 Occ=0.000000D+00 E= 8.871206D+00 MO Center= -8.0D-01, 1.5D-01, -7.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.784188 5 C s 155 -4.983515 6 C s 213 4.172845 8 C s 39 -3.520619 2 C s 271 3.027017 10 C s 184 -2.827893 7 C s 68 -2.757063 3 C s 122 2.607580 5 C s 72 2.565817 3 C s 35 -2.292983 2 C s Vector 567 Occ=0.000000D+00 E= 8.882785D+00 MO Center= 2.9D-01, 6.4D-01, 6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.863393 9 C s 238 3.947963 9 C s 39 3.542902 2 C s 97 3.345828 4 C s 213 -2.956115 8 C s 72 -2.903532 3 C s 126 -2.577382 5 C s 155 -2.527849 6 C s 271 2.518209 10 C s 253 -2.212384 9 C dyy Vector 568 Occ=0.000000D+00 E= 8.892538D+00 MO Center= -7.2D-01, -2.9D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.090780 3 C s 213 5.961026 8 C s 64 4.056148 3 C s 184 -3.774851 7 C s 209 2.629640 8 C s 242 -2.561228 9 C s 76 -2.188186 3 C dxx 79 -2.181550 3 C dyy 81 -2.185045 3 C dzz 82 -2.000706 3 C dxx Vector 569 Occ=0.000000D+00 E= 8.895491D+00 MO Center= -5.5D-02, 9.6D-01, 3.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.933001 7 C s 97 5.560239 4 C s 180 -3.761380 7 C s 209 -2.895438 8 C s 242 -2.752449 9 C s 93 2.650992 4 C s 238 -2.204243 9 C s 68 -2.168945 3 C s 197 2.034668 7 C dzz 192 2.016864 7 C dxx Vector 570 Occ=0.000000D+00 E= 8.914871D+00 MO Center= -1.1D+00, 7.2D-01, -1.2D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.374185 6 C s 97 4.850096 4 C s 151 3.772767 6 C s 93 3.381065 4 C s 122 3.035123 5 C s 126 2.755185 5 C s 43 2.495428 2 C s 101 -2.382095 4 C s 163 -2.045957 6 C dxx 166 -2.015489 6 C dyy Vector 571 Occ=0.000000D+00 E= 8.919410D+00 MO Center= -5.4D-01, 3.6D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.039983 5 C s 155 -5.858301 6 C s 213 -5.764893 8 C s 68 5.006818 3 C s 184 3.874064 7 C s 97 -2.982560 4 C s 122 2.770279 5 C s 64 2.660468 3 C s 209 -2.573769 8 C s 143 -1.944074 5 C dyy Vector 572 Occ=0.000000D+00 E= 8.971255D+00 MO Center= 3.5D+00, -6.9D-01, 3.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 7.468920 11 C s 329 -6.009302 12 C s 296 4.318309 11 C s 325 -3.771283 12 C s 275 -3.230225 10 C s 333 2.677893 12 C s 308 -2.366609 11 C dxx 313 -2.357405 11 C dzz 311 -2.332816 11 C dyy 317 -2.289307 11 C dyy Vector 573 Occ=0.000000D+00 E= 3.487867D+01 MO Center= 3.8D+00, -7.2D-01, 3.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 7.683652 11 C s 325 -5.349058 12 C s 329 -5.371003 12 C s 300 -4.490157 11 C s 333 -4.072062 12 C s 321 3.573284 12 C s 188 -3.272599 7 C s 220 -2.946169 8 C pz 271 -2.812817 10 C s 296 -2.778581 11 C s Vector 574 Occ=0.000000D+00 E= 3.507670D+01 MO Center= 9.2D-01, 1.1D+00, 1.1D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.390398 9 C s 184 4.770653 7 C s 304 3.955998 11 C s 155 3.206143 6 C s 180 2.831538 7 C s 238 2.773454 9 C s 43 2.507895 2 C s 271 2.451814 10 C s 209 2.436613 8 C s 234 -2.333951 9 C s Vector 575 Occ=0.000000D+00 E= 3.510696D+01 MO Center= -2.8D+00, -1.4D+00, -3.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.266787 2 C s 10 4.572434 1 C s 6 3.957029 1 C s 35 3.509239 2 C s 14 3.301984 1 C s 31 -2.828804 2 C s 126 2.808931 5 C s 2 -2.793417 1 C s 68 2.783858 3 C s 72 -2.250621 3 C s Vector 576 Occ=0.000000D+00 E= 3.528092D+01 MO Center= -2.4D+00, -7.4D-01, -2.1D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.703019 1 C s 43 -6.497673 2 C s 97 -4.660836 4 C s 101 3.950010 4 C s 68 -3.713067 3 C s 6 3.205847 1 C s 126 -3.182040 5 C s 93 -3.058714 4 C s 2 -2.832770 1 C s 89 2.379726 4 C s Vector 577 Occ=0.000000D+00 E= 3.549748D+01 MO Center= -4.5D-01, 3.9D-01, -5.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.552781 6 C s 68 -4.715477 3 C s 126 4.402674 5 C s 242 -3.748673 9 C s 151 2.966958 6 C s 10 2.738143 1 C s 271 -2.678303 10 C s 122 2.484214 5 C s 147 -2.433630 6 C s 64 -2.278558 3 C s Vector 578 Occ=0.000000D+00 E= 3.558193D+01 MO Center= -1.9D+00, -6.0D-01, -2.5D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.356573 2 C s 10 -5.386782 1 C s 97 -4.063125 4 C s 43 3.672898 2 C s 184 -3.690182 7 C s 68 -3.178494 3 C s 35 2.859192 2 C s 31 -2.791047 2 C s 155 2.517622 6 C s 56 -2.155797 2 C dyy Vector 579 Occ=0.000000D+00 E= 3.565251D+01 MO Center= 9.7D-02, 5.6D-01, 2.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.338300 5 C s 184 -4.968751 7 C s 213 -4.669744 8 C s 39 -4.459298 2 C s 242 4.066678 9 C s 130 -3.062561 5 C s 271 2.978016 10 C s 180 -2.513668 7 C s 209 -2.319195 8 C s 122 2.180797 5 C s Vector 580 Occ=0.000000D+00 E= 3.571492D+01 MO Center= 1.9D+00, 1.4D-01, 2.3D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -6.904459 11 C s 271 6.401430 10 C s 155 -4.529026 6 C s 329 3.798522 12 C s 184 3.142617 7 C s 267 2.851122 10 C s 263 -2.659030 10 C s 296 -2.636421 11 C s 217 -2.597087 8 C s 292 2.490355 11 C s Vector 581 Occ=0.000000D+00 E= 3.581958D+01 MO Center= 1.6D+00, 2.6D-01, 1.4D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.451536 8 C s 300 -5.774626 11 C s 184 -5.558733 7 C s 329 4.087564 12 C s 333 -3.747117 12 C s 304 2.964832 11 C s 275 2.885659 10 C s 68 2.805016 3 C s 72 2.668319 3 C s 296 -2.652945 11 C s Vector 582 Occ=0.000000D+00 E= 3.585907D+01 MO Center= -1.7D+00, -9.6D-02, -1.9D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.738786 4 C s 68 8.066131 3 C s 43 4.078101 2 C s 93 -3.258816 4 C s 184 3.182891 7 C s 89 3.158824 4 C s 101 -2.810256 4 C s 60 -2.787412 3 C s 64 2.713975 3 C s 155 2.522354 6 C s Vector 583 Occ=0.000000D+00 E= 3.590598D+01 MO Center= 3.8D-01, 5.6D-01, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.925423 8 C s 126 6.836759 5 C s 155 -5.660273 6 C s 300 3.988761 11 C s 242 -3.787155 9 C s 329 -2.783717 12 C s 72 2.708614 3 C s 209 2.570252 8 C s 122 2.534034 5 C s 118 -2.498472 5 C s Vector 584 Occ=0.000000D+00 E= 3.592662D+01 MO Center= 1.4D+00, 7.4D-01, 1.8D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -5.888966 9 C s 271 5.765954 10 C s 155 5.492675 6 C s 126 -3.201568 5 C s 267 3.056469 10 C s 304 -2.937097 11 C s 184 -2.853023 7 C s 263 -2.539505 10 C s 329 -2.351150 12 C s 333 2.316948 12 C s Final MO vectors ---------------- global array: alpha evecs[1:588,1:588], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00000 -0.00000 0.00000 0.00800 0.00000 0.00001 2 -0.00000 0.00000 -0.00000 0.00649 0.00000 0.00001 3 -0.00000 -0.00000 0.00001 0.00028 -0.00000 -0.00000 4 0.00000 -0.00000 0.00000 0.00012 -0.00000 0.00000 5 0.00000 -0.00000 0.00000 -0.00004 -0.00000 -0.00000 6 -0.00005 0.00013 -0.00014 0.00767 -0.00002 0.00012 7 0.00000 0.00002 -0.00002 -0.00064 0.00000 0.00002 8 -0.00002 -0.00000 -0.00001 -0.00026 0.00001 0.00001 9 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00001 10 0.00017 -0.00013 -0.00005 -0.01468 0.00019 -0.00051 11 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0.01733 0.00000 0.00000 0.00000 0.00000 580 -0.06722 -0.13499 0.00000 0.00000 0.00000 0.00000 581 0.23317 0.03323 0.00000 0.00000 0.00000 0.00000 582 0.14313 0.06278 0.00000 0.00000 0.00000 0.00000 583 -0.00134 0.00155 0.00000 0.00000 0.00000 0.00000 584 0.00567 0.00242 0.00000 0.00000 0.00000 0.00000 585 0.00309 0.00402 0.00000 0.00000 0.00000 0.00000 586 0.02663 0.06857 0.00000 0.00000 0.00000 0.00000 587 0.01202 0.00677 0.00000 0.00000 0.00000 0.00000 588 0.02767 0.04142 0.00000 0.00000 0.00000 0.00000 center of mass -------------- x = 0.05938310 y = 0.01044073 z = 0.05623571 moments of inertia (a.u.) ------------------ 5193.435007104764 -588.469900427728 -3697.541077480722 -588.469900427728 7919.899802857920 -767.451302719495 -3697.541077480722 -767.451302719495 4534.994331104373 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -48.000000 -48.000000 96.000000 1 1 0 0 -0.184522 -0.092261 -0.092261 -0.000000 1 0 1 0 0.097656 0.048828 0.048828 0.000000 1 0 0 1 -0.069206 -0.034603 -0.034603 0.000000 2 2 0 0 -62.461136 -1089.442333 -1089.442333 2116.423530 2 1 1 0 -0.316542 -175.768902 -175.768902 351.221262 2 1 0 1 -1.575216 -1061.291641 -1061.291641 2121.008066 2 0 2 0 -60.451433 -307.679726 -307.679726 554.908019 2 0 1 1 1.438655 -227.467847 -227.467847 456.374350 2 0 0 2 -61.481079 -1274.587445 -1274.587445 2487.693811 Task times cpu: 3301.1s wall: 3310.5s 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-122486.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 48 is plotted max element 0.26184261416001242 Task times cpu: 2.1s wall: 2.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-122486.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 49 is plotted max element 0.16334691242606572 Task times cpu: 2.0s wall: 2.1s 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: 457 457 3.12e+05 6844 2.13e+05 0 0 5.05e+04 number of processes/call 1.04e+00 2.09e+00 1.01e+00 0.00e+00 0.00e+00 bytes total: 1.19e+09 2.59e+08 5.89e+08 0.00e+00 0.00e+00 4.04e+05 bytes remote: 4.68e+08 2.21e+08 9.97e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 9084296 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 51 current total bytes 0 0 maximum total bytes 413208 91001144 maximum total K-bytes 414 91002 maximum total M-bytes 1 92 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 3305.5s wall: 3315.2s # MYMACHINENAME: Eric Bylaska - arrow6.emsl.pnl.gov :MYMACHINENAME