AMS 2021.106 r99350 2021-12-03 2024-01-24T13:12:16.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 3100.472427 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Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 2471.01412400 6885.00179847 Water DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization GeometryOptimization MaxIterations 10000 End System Atoms P 0.0342615453145533 -0.167995310476235 -0.1279944106003577 adf.R=1.85 W 2.486829390515531 2.415052100348027 -0.2767478509985918 adf.R=1.992 W -2.520574880670555 2.207169670262859 -0.9058514650016275 adf.R=1.992 W -2.434605887937119 -2.715307053488637 0.2096011376784906 adf.R=1.992 W 2.59174103811921 -2.570020955316571 0.4603437610985306 adf.R=1.992 W -0.1582996661758457 2.768145252959449 1.886075936902479 adf.R=1.992 W -0.2523147092611798 -2.187951787848186 2.79785474239921 adf.R=1.992 W 0.4060094307466757 -3.095980031534258 -2.125433635109755 adf.R=1.992 W 0.1183752315008634 1.853653736182699 -3.065609059025945 adf.R=1.992 W -2.248444443814403 -0.6154163344088899 -2.831842725229546 adf.R=1.992 W 2.77598184765807 -0.6277978389576295 -2.360915439685759 adf.R=1.992 W 2.298805124936013 0.4778577352604075 2.546922533863949 adf.R=1.992 W -2.71531890292379 0.1076684583126031 2.135918435819678 adf.R=1.992 O 0.8170110905791984 0.8963292139517349 0.6585699516243567 adf.R=1.517 O -0.7849776643354827 0.5142319868722075 -1.234378376052589 adf.R=1.517 O -0.9142873219149628 -0.9107713313173637 0.8265101496973488 adf.R=1.517 O 1.016907373845723 -1.168392819290389 -0.7549150554130758 adf.R=1.517 O 1.42489874516068 0.4627670154675719 -3.14895381456227 adf.R=1.517 O -1.409519557041399 1.462845685994263 2.477727939781802 adf.R=1.517 O -0.8113769202581862 -1.870079777029613 -2.928487178116819 adf.R=1.517 O 0.9200953387234432 -0.7104707538689411 3.103063442753297 adf.R=1.517 O -3.060030299749492 1.069674802183158 0.5251476219860447 adf.R=1.517 O 2.922424847247988 -0.9740616600150107 1.468935984537087 adf.R=1.517 O -2.80260141466099 -1.604595580209896 -1.296902289904324 adf.R=1.517 O 3.083606650171444 0.8614393731247624 -1.200955174041473 adf.R=1.517 O -0.945729348481863 -3.342141749127941 -0.7991667226924265 adf.R=1.517 O 1.220093613231161 2.596928735489786 -1.69342627451349 adf.R=1.517 O 1.123073321728126 -2.838145958476868 1.645316391270343 adf.R=1.517 O -1.269966620307075 2.936482933894532 0.3428711670437061 adf.R=1.517 O 1.163406114590789 1.949435016737558 3.005453483881444 adf.R=1.517 O -1.160333452135082 0.6303392174568728 -3.799277093644293 adf.R=1.517 O -1.721933431366482 -1.060619737134109 3.285944887972756 adf.R=1.517 O 1.840895077223416 -2.171799481625336 -2.99786997470927 adf.R=1.517 O 3.194641888759909 1.67434036269422 1.342297508492551 adf.R=1.517 O -3.405180685004333 -1.465341232075279 1.293471822274784 adf.R=1.517 O 3.524914201713119 -1.76096211437747 -1.006745544902154 adf.R=1.517 O -3.188466223833286 0.9032319571613905 -2.137677506044227 adf.R=1.517 O -1.367137849673704 2.803280874042644 -2.316384708030968 adf.R=1.517 O 1.702816151197269 -3.665496130293419 -0.8304956290512945 adf.R=1.517 O 1.296796422184927 3.44020157306311 0.8310856499645652 adf.R=1.517 O -1.515332081006869 -3.235405430318115 1.806599083090588 adf.R=1.517 O 3.659314307379775 3.569703550153156 -0.6769244897025128 adf.R=1.517 O -3.739482841538432 3.382205821012235 -0.9374225598410105 adf.R=1.517 O -3.581415550637258 -3.950188296117168 0.02472094541853096 adf.R=1.517 O 3.77212687203323 -3.618840648739702 1.072403358920323 adf.R=1.517 O -0.5767863343653189 4.147452515144594 2.777157431941234 adf.R=1.517 O -0.04484569986913021 -3.121572130100049 4.194595133812351 adf.R=1.517 O 0.240930973887939 -4.477986091344262 -3.088753371499049 adf.R=1.517 O 0.4994460786712628 2.81516776106179 -4.406242952073451 adf.R=1.517 O -3.311675490834382 -1.162261562245418 -4.030337812183043 adf.R=1.517 O 4.05539748269288 -0.5092275917200721 -3.463544540136655 adf.R=1.517 O 3.384264836885039 0.4448858909835937 3.846896419659065 adf.R=1.517 O -4.005411336667223 0.5682470831915464 3.1307519336598 adf.R=1.517 N -0.008881065368829197 7.121388284319885 -0.2725110397292184 adf.R=1.608 C -1.360325820680184 6.794409748127121 0.2649913425371213 adf.R=1.7 C 0.2981820180817483 6.222193834416603 -1.420920458242734 adf.R=1.7 C 0.0104978477028744 8.539787017561244 -0.7312340512200874 adf.R=1.7 C 1.013862549221338 6.933584058957638 0.796702712507927 adf.R=1.7 C 8.437681862190461 -1.173703287175367 2.323403417720579 adf.R=1.7 H -1.568066565257729 7.451422495603506 1.105732169775689 adf.R=1.35 H -1.36627478436847 5.755980714890231 0.5884549415092284 adf.R=1.35 H 6.363052700670314 -1.64027402508917 3.932071519729939 adf.R=1.35 H 1.288921827863528 6.466257298205044 -1.796834096735074 adf.R=1.35 H -0.4460750338189967 6.385621226247419 -2.1965141100609 adf.R=1.35 H 6.447471130007712 -2.869377591411917 2.641221782203691 adf.R=1.35 H -0.2107162156954807 9.181070813234047 0.1183224616123526 adf.R=1.35 H -0.742502009859207 8.664949957539172 -1.50518414476174 adf.R=1.35 H 5.118633835342811 -1.682542741045621 2.648572755472301 adf.R=1.35 H 1.018795463771194 5.888095276328725 1.096852178737302 adf.R=1.35 H 0.755121597276292 7.571648476790984 1.637785644180244 adf.R=1.35 H 7.337302184713336 -0.4967823024797418 0.0201919577461993 adf.R=1.35 H 5.65901322991664 -0.9573975439947443 0.4189433062429225 adf.R=1.35 H 6.941020539521428 -2.198605753703149 0.3772680777100299 adf.R=1.35 H 6.872479807419992 0.6485115604417004 3.451155773214092 adf.R=1.35 H 5.612406025130817 0.6638886803903834 2.187972109562687 adf.R=1.35 H 7.282862741166406 1.146675164350438 1.787996636056459 adf.R=1.35 H 8.666282231127497 -2.202577150351563 2.057185871920823 adf.R=1.35 H 8.626364218098239 -1.005875817345668 3.380499780003086 adf.R=1.35 H 9.027400935720815 -0.487489375321909 1.720752494639954 adf.R=1.35 H -2.093334383809399 6.949695193464382 -0.5227672885007428 adf.R=1.35 H 0.2664920533732976 5.190395245333569 -1.076637296614847 adf.R=1.35 N 6.993745052842395 -0.9228600444597204 2.053071756661035 adf.R=1.608 C 6.167627745049774 -1.846988504323584 2.882950689907582 adf.R=1.7 C 6.710823853946966 -1.161673536659007 0.609539635186656 adf.R=1.7 C 6.665194733731549 0.4900770985091845 2.395712386781578 adf.R=1.7 H 0.9986406848531312 8.76271792569421 -1.12562066881702 adf.R=1.35 H 1.985939974709737 7.213815740339727 0.3984485119630402 adf.R=1.35 N -7.469455008551599 -3.106967523002607 -0.73435718201443 adf.R=1.608 C -8.953326214855764 -2.971646287331142 -0.6890955951941662 adf.R=1.7 C -7.022095042343684 -3.208573101141414 -2.152391931422158 adf.R=1.7 C -6.845630384120313 -1.911132734725615 -0.1003384433367702 adf.R=1.7 C -7.057365492569461 -4.335837830946856 0.003578111851526427 adf.R=1.7 H -9.263347003828281 -2.910072140013662 0.3511205426253954 adf.R=1.35 H -9.395608932371676 -3.843680902564923 -1.164307333130159 adf.R=1.35 H -9.236128787769543 -2.066871387102021 -1.221265542652832 adf.R=1.35 H -5.937994433331196 -3.299250887609309 -2.16944984254138 adf.R=1.35 H -7.336376855714226 -2.312408289561311 -2.681609430094615 adf.R=1.35 H -7.477849501655355 -4.089091792288058 -2.598327020809037 adf.R=1.35 H -7.202686555469539 -1.835503284356945 0.9237549564004823 adf.R=1.35 H -7.1355208086537 -1.028220035704904 -0.6647453045198367 adf.R=1.35 H -5.764880328540489 -2.031342625703571 -0.1114442688646184 adf.R=1.35 H -7.563462157912031 -5.190051715247177 -0.4397036728362105 adf.R=1.35 H -7.344097596767707 -4.226998573475204 1.046600025689798 adf.R=1.35 H -5.9793069216328 -4.445985992137275 -0.08844055529552405 adf.R=1.35 End BondOrders 1 14 2.0 1 15 2.0 1 16 2.0 1 17 2.0 2 25 1.0 2 27 1.0 2 34 1.0 2 40 1.0 2 42 1.0 3 22 1.0 3 29 1.0 3 37 1.0 3 38 1.0 3 43 1.0 4 24 1.0 4 26 1.0 4 35 1.0 4 41 1.0 4 44 1.0 5 23 1.0 5 28 1.0 5 36 1.0 5 39 1.0 5 45 1.0 6 19 1.0 6 29 1.0 6 30 1.0 6 40 1.0 6 46 1.0 7 21 1.0 7 28 1.0 7 32 1.0 7 41 1.0 7 47 1.0 8 20 1.0 8 26 1.0 8 33 1.0 8 39 1.0 8 48 1.0 9 18 1.0 9 27 1.0 9 31 1.0 9 38 1.0 9 49 1.0 10 20 1.0 10 24 1.0 10 31 1.0 10 37 1.0 10 50 1.0 11 18 1.0 11 25 1.0 11 33 1.0 11 36 1.0 11 51 1.0 12 21 1.0 12 23 1.0 12 30 1.0 12 34 1.0 12 52 1.0 13 19 1.0 13 22 1.0 13 32 1.0 13 35 1.0 13 53 1.0 54 55 1.0 54 56 1.0 54 57 1.0 54 58 1.0 55 60 1.0 55 61 1.0 55 80 1.0 56 63 1.0 56 64 1.0 56 81 1.0 57 66 1.0 57 67 1.0 57 86 1.0 58 69 1.0 58 70 1.0 58 87 1.0 59 77 1.0 59 78 1.0 59 79 1.0 59 82 1.0 62 83 1.0 65 83 1.0 68 83 1.0 71 84 1.0 72 84 1.0 73 84 1.0 74 85 1.0 75 85 1.0 76 85 1.0 82 83 1.0 82 84 1.0 82 85 1.0 88 89 1.0 88 90 1.0 88 91 1.0 88 92 1.0 89 93 1.0 89 94 1.0 89 95 1.0 90 96 1.0 90 97 1.0 90 98 1.0 91 99 1.0 91 100 1.0 91 101 1.0 92 102 1.0 92 103 1.0 92 104 1.0 End End Engine ADF Basis Type TZP Core None End XC Hybrid PBE0 End Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine NOSYM 0 SCF CONVERGED 3100.472427 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-27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 22 24 25 23 28 27 26 35 29 34 41 36 37 39 40 38 O O O O O O O O O O O O O O O O -27.271 2.00 487 A 8.44 8.03 7.99 7.81 7.23 6.89 6.83 6.49 2.38 2.26 2.19 2.13 1.98 1.94 1.92 1.89 1.88 1.82 1.76 1.72 1.59 1.58 1.50 1.33 1.13 1.09 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 S S S S S S S S S S S S S S S S S S S S S S S S D:xy D:xy -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 18 21 19 32 20 33 31 30 27 38 28 26 25 29 41 22 36 39 24 40 35 23 37 34 9 7 O O O O O O O O O O O O O O O O O O O O O O O O W W -26.977 2.00 488 A 7.93 7.52 6.99 6.76 6.67 6.44 6.02 5.73 3.03 2.83 2.68 2.67 2.65 2.55 2.45 2.42 1.94 1.82 1.63 1.62 1.18 1.02 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 39 41 29 27 40 38 26 28 30 31 33 32 20 21 18 19 52 50 53 51 37 35 O O O O O O O O O O O O O O O O O O O O O O -26.975 2.00 489 A 7.31 7.24 6.70 6.60 5.42 5.17 4.83 4.81 4.77 4.61 4.46 4.35 4.00 3.95 3.93 3.61 1.98 1.63 1.41 1.35 1.13 1.10 1.03 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 37 35 25 23 34 36 24 22 33 30 31 19 20 32 21 18 46 48 49 47 42 43 44 O O O O O O O O O O O O O O O O O O O O O O O -26.925 2.00 490 A 11.07 9.66 7.58 7.04 6.83 5.69 4.80 4.78 4.45 4.30 3.99 3.78 3.66 2.74 1.64 1.37 1.00 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 32 18 31 41 21 27 33 38 19 28 20 35 30 25 26 40 22 O O O O O O O O O O O O O O O O O -26.923 2.00 491 A 10.41 9.19 9.07 7.97 6.75 6.18 5.76 5.46 4.69 4.24 3.70 3.67 3.42 2.62 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 39 29 40 26 33 38 28 19 30 20 36 27 41 22 O O O O O O O O O O O O O O -26.922 2.00 492 A 11.96 10.69 9.47 8.71 8.09 7.53 6.68 6.42 3.54 3.11 2.85 2.53 1.55 1.19 1.09 1.00 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 34 24 37 23 36 22 35 25 31 30 21 20 40 26 38 47 O O O O O O O O O O O O O O O O -26.703 2.00 493 A 9.27 9.10 8.59 8.36 8.32 8.24 7.79 7.74 6.50 6.45 5.53 5.35 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 23 25 29 27 37 35 41 39 21 19 33 31 O O O O O O O O O O O O -26.699 2.00 494 A 9.95 9.42 9.31 8.59 8.49 8.30 7.46 7.17 3.08 2.99 2.80 2.60 2.00 1.92 1.81 1.59 1.34 1.30 1.28 1.15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 18 20 32 28 26 30 40 38 25 23 35 37 27 29 41 39 21 33 19 31 O O O O O O O O O O O O O O O O O O O O -26.697 2.00 495 A 12.24 12.19 11.05 10.79 4.66 4.32 4.11 4.03 3.64 3.55 3.45 3.10 2.48 2.34 2.22 1.97 1.94 1.61 1.58 1.48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 22 24 34 36 21 19 31 33 28 26 38 40 18 20 32 30 27 29 41 39 O O O O O O O O O O O O O O O O O O O O -26.596 2.00 496 A 59.27 7.69 5.73 3.86 3.78 2.80 2.72 1.48 1.36 2 2 2 2 2 3 2 2 3 S S S S S D:yz S S D:x2-y2 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -4.382 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 0.80 46 52 44 50 45 6 48 51 6 O O O O O W O O W -26.591 2.00 497 A 39.88 30.31 4.66 2.85 2.72 2.60 2.25 1.95 1.19 2 2 2 2 2 3 2 3 2 S S S S S D:xz S D:xy S -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -4.382 -27.198 2.00 2.00 2.00 2.00 2.00 0.80 2.00 0.80 2.00 52 44 42 43 49 12 50 4 51 O O O O O W O W O -26.580 2.00 498 A 35.25 13.94 12.52 7.62 6.81 3.03 2.69 1.99 1.62 1.10 1.01 2 2 2 2 2 2 2 2 3 2 2 S S S S S S S S D:xy S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 45 53 43 51 49 52 50 47 5 42 23 O O O O O O O O W O O -26.577 2.00 499 A 24.22 13.38 10.05 6.79 5.07 4.79 4.31 4.14 1.56 1.55 1.49 1.42 1.31 1.14 2 2 2 2 2 2 2 2 3 2 2 2 2 2 S S S S S S S S D:xy S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 43 44 47 52 42 46 53 48 3 21 22 19 29 50 O O O O O O O O W O O O O O -26.571 2.00 500 A 25.32 18.50 15.34 8.62 4.66 2.41 1.76 1.71 1.64 1.32 1.25 1.19 1.12 2 2 2 2 2 2 2 2 2 2 3 3 2 S S S S S S S S S S D:xy D:xz S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 50 44 42 46 47 51 52 53 24 25 4 10 48 O O O O O O O O O O W W O -26.567 2.00 501 A 22.30 10.07 9.87 9.67 6.38 6.28 6.04 5.94 4.15 3.40 1.16 1.09 2 2 2 2 2 2 2 2 2 2 3 2 S S S S S S S S S S D:xz S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 53 48 47 52 44 42 50 45 49 43 13 27 O O O O O O O O O O W O -26.559 2.00 502 A 18.96 14.92 12.46 9.50 7.52 6.04 5.23 3.29 1.83 1.82 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 45 50 48 43 52 51 46 49 47 30 O O O O O O O O O O -26.555 2.00 503 A 18.44 18.17 16.07 7.89 6.60 3.26 3.24 2.81 2.04 1.73 1.41 1.32 1.11 1.09 2 2 2 2 2 2 2 2 2 2 2 3 3 2 S S S S S S S S S S S D:xy D:xz S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 49 43 51 45 42 44 50 18 47 52 48 3 11 46 O O O O O O O O O O O W W O -26.550 2.00 504 A 23.82 20.45 13.78 7.69 4.88 3.94 2.63 1.66 1.53 1.46 1.26 1.09 1.02 2 2 2 2 2 2 2 2 3 3 2 2 2 S S S S S S S S D:xz D:xz S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 2.00 2.00 53 51 48 50 47 42 49 46 11 13 26 45 28 O O O O O O O O W W O O O -26.548 2.00 505 A 25.77 4.45 4.34 4.21 3.16 3.01 2.75 2.63 2.60 2.59 2.47 2.40 2.38 2.25 2.24 2.21 2.10 2.03 1.99 1.80 1.74 1.63 1.59 1.56 1.52 1.50 1.35 1.06 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S D:xy S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 42 52 34 40 35 19 36 30 41 37 21 20 18 26 38 46 39 32 29 24 2 28 23 33 22 31 27 25 O O O O O O O O O O O O O O O O O O O O W O O O O O O O -26.540 2.00 506 A 29.80 15.07 11.68 6.41 6.21 2.20 1.94 1.76 1.75 1.47 1.35 1.22 1.20 1.01 2 2 2 2 2 2 2 2 3 2 2 2 2 2 S S S S S S S S D:yz S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 47 42 49 48 53 32 52 31 7 50 33 41 24 25 O O O O O O O O W O O O O O -26.538 2.00 507 A 27.84 15.98 14.52 10.32 9.44 4.33 1.54 1.08 1.00 2 2 2 2 2 2 3 2 2 S S S S S S D:yz S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 49 47 50 53 43 44 9 51 38 O O O O O O W O O -26.535 2.00 508 A 30.96 27.04 10.47 6.14 3.39 3.00 1.97 1.82 1.75 1.11 2 2 2 2 2 2 2 3 3 2 S S S S S S S D:yz D:xz S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 48 51 45 49 43 47 50 8 11 33 O O O O O O O W W O -26.429 2.00 509 A 10.87 10.64 10.43 10.39 10.20 10.15 4.81 4.60 4.51 4.47 4.46 3.88 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 20 39 23 30 29 37 33 25 19 40 26 35 O O O O O O O O O O O O -26.426 2.00 510 A 7.78 7.75 7.33 7.28 7.18 7.18 6.60 6.35 6.30 6.20 5.99 5.98 1.53 1.38 1.23 1.15 1.14 1.12 1.03 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 27 34 21 24 41 31 25 26 40 19 35 33 37 29 20 30 36 23 39 O O O O O O O O O O O O O O O O O O O -26.422 2.00 511 A 10.95 10.33 10.25 10.14 10.03 9.98 4.90 4.59 4.48 4.32 4.25 3.95 1.24 1.21 1.10 1.09 1.07 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 18 22 38 32 28 36 31 24 27 21 41 34 33 25 19 35 26 O O O O O O O O O O O O O O O O O -21.308 2.00 512 A 20.97 17.35 15.64 8.63 7.54 5.92 5.23 4.62 4.29 2.11 1.28 1.19 2 1 2 1 1 1 1 1 1 1 1 1 S P:z S S S P:y S S S S P:x S -15.871 -7.353 -15.871 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 66 56 67 98 99 56 97 96 100 101 56 93 C N C H H N H H H H N H -21.304 2.00 513 A 26.01 12.77 9.52 9.18 7.26 7.00 5.46 5.42 4.89 2.16 2.14 2.03 1.11 2 1 1 2 1 1 1 1 1 2 1 1 1 S P:z S S S P:y S S P:x S S S S -15.871 -7.353 -6.581 -15.871 -6.581 -7.353 -6.581 -6.581 -7.353 -15.871 -6.581 -6.581 -6.581 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 58 54 72 57 73 54 90 69 54 59 89 75 79 C N H C H N H H N C H H H -21.293 2.00 514 A 19.22 18.53 15.03 7.92 6.94 6.00 5.42 3.15 3.07 3.00 2.38 2.11 -1.16 1.08 2 1 2 1 1 1 1 1 1 1 2 1 2 1 S P:x S S S S P:y S S S S S P:x S -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -15.871 -6.581 5.519 -6.581 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 1.00 60 54 57 92 89 79 54 70 69 78 58 73 58 91 C N C H H H N H H H C H C H -21.291 2.00 515 A 23.95 23.92 10.64 8.93 6.23 5.85 5.61 3.03 2.90 2.37 -1.37 -1.12 1.10 1.10 -1.04 2 1 2 1 1 1 1 2 1 1 2 2 1 1 2 S P:z S S S S S S S S P:z P:z P:y P:x P:z -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 5.519 5.519 12.103 12.103 5.519 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 63 55 62 80 82 71 81 61 74 87 64 62 82 81 61 C N C H H H H C H H C C H H C -21.291 2.00 516 A 12.13 11.90 11.80 11.50 7.17 6.86 5.14 5.13 4.59 3.48 3.37 3.16 2.86 2.41 1.91 1.06 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 P:x S S P:y S S S S S S S S S S S P:z -7.353 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 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5.57 4.10 3.97 3.96 3.85 3.77 3.54 3.04 2.91 2.75 2.75 2.63 2.63 2.49 2.43 2.36 2.28 2.13 2.08 2.03 2.02 1.86 1.81 -1.44 -1.33 1.29 1.28 1.21 1.14 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 3 1 3 3 3 P:z P:x P:z P:z P:x P:x P:x P:z P:y P:z P:y P:y P:z P:z P:y P:z P:x P:x P:y P:x P:x P:y P:y S S D:yz P:y D:yz D:xz D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.463 -6.463 -4.382 -9.955 -4.382 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 0.80 1.33 0.80 0.80 0.80 22 28 36 24 18 38 32 28 18 34 21 22 27 38 32 41 21 31 31 41 27 24 36 7 9 7 34 9 5 13 O O O O O O O O O O O O O O O O O O O O O O O W W W O W W W -14.963 2.00 532 A 18.29 6.18 5.56 5.26 5.11 5.04 4.80 4.79 4.51 4.45 4.15 3.46 3.16 3.06 2.64 2.56 2.44 2.17 1.69 1.19 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 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O C O C -12.836 2.00 566 A 3.91 3.48 3.13 3.10 2.78 2.30 2.27 2.14 2.11 2.10 1.85 1.66 1.57 1.53 1.46 1.34 1.24 1.20 1.18 1.13 1.09 1.09 1.06 1.04 1.03 1.02 1.00 1.00 1 1 1 1 1 1 1 3 1 1 1 1 3 1 3 3 1 3 1 3 3 3 1 1 3 3 1 1 P:y P:z P:z P:x P:y P:x P:x D:xy P:y P:x P:z P:y D:z2 P:z D:z2 D:yz P:z D:xz P:y D:x2-y2 D:xz D:x2-y2 P:y P:y D:yz D:xy P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -5.048 -9.955 -4.382 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.67 1.33 0.80 0.80 1.33 1.33 29 33 45 48 39 23 36 8 51 22 43 26 5 31 10 11 19 3 24 12 5 7 57 41 3 6 28 14 O O O O O O O W O O O O W O W W O W O W W W C O W W O O -12.825 2.00 567 A 3.51 3.39 2.95 2.71 2.65 2.53 2.42 2.22 2.18 2.12 1.90 1.88 1.84 1.83 1.67 1.57 1.46 1.46 1.45 1.40 1.39 1.30 1.30 1.15 1.10 1.09 1.05 1.05 1.03 1 1 1 1 1 1 1 1 1 1 3 3 3 1 1 1 1 1 1 1 3 1 1 1 1 3 3 1 1 P:x P:x P:z P:y P:z P:x P:y P:y P:y P:x D:x2-y2 D:xz D:xz P:z P:y P:y P:x P:z P:z P:x D:x2-y2 P:z P:x P:z P:z D:z2 D:xy P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 37 35 18 53 21 47 50 27 28 49 10 9 7 32 38 41 15 20 31 25 13 44 16 19 43 3 7 29 43 O O O O O O O O O O W W W O O O O O O O W O O O O W W O O -12.769 2.00 568 A 3.16 2.89 2.65 2.50 2.23 2.00 1.96 1.86 1.66 1.61 1.53 1.43 1.43 1.36 1.34 1.20 1.20 1.19 1.17 1.16 1.08 1.06 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 P:x P:y P:x P:x P:y S P:x P:z S P:y P:y S S S P:x P:y D:z2 S P:y S S P:x P:x P:x -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -9.955 -4.382 -6.581 -9.955 -6.581 -6.581 -9.955 -9.955 -9.955 0.67 0.67 0.67 0.67 0.67 1.00 1.33 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.33 0.80 1.00 1.33 1.00 1.00 1.33 1.33 1.33 58 57 64 59 61 70 22 62 73 60 63 79 80 71 63 31 9 91 46 84 86 28 27 36 C C C C C H O C H C C H H H C O W H O H H O O O -12.755 2.00 569 A 2.83 2.59 1.88 1.83 1.82 1.78 1.68 1.54 1.52 1.47 1.46 1.45 1.37 1.32 1.30 1.25 1.24 1.23 1.23 1.14 1.12 1.10 1.07 1.06 1.06 1.05 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 P:z P:z P:x P:z P:x P:z P:y P:x S P:x P:x P:y S P:x P:y P:z P:z S S P:z S S P:z D:z2 S S S P:x P:z -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -6.581 -9.955 -5.048 -9.955 -9.955 -6.581 -6.581 -9.955 -6.581 -6.581 -9.955 -4.382 -6.581 -6.581 -6.581 -9.955 -9.955 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.33 0.67 1.00 1.33 0.67 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.33 0.80 1.00 1.00 1.00 1.33 1.33 64 61 62 68 63 65 62 66 77 47 52 63 74 49 67 28 22 96 85 23 81 100 32 11 82 83 87 48 20 C C C C C C C C H O O C H O C O O H H O H H O W H H H O O -12.719 2.00 570 A 9.57 6.99 5.88 4.80 4.46 4.32 4.17 3.97 3.92 3.08 1.49 1.25 1.24 1.20 1.19 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x S P:z S S S P:x P:y S S S S P:z -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 68 65 66 67 98 67 99 95 104 66 60 97 94 101 103 65 C C C C H C H H H C C H H H H C -12.715 2.00 571 A 4.66 4.44 3.91 3.29 3.14 3.12 2.89 2.87 2.83 2.67 2.60 2.46 2.08 1.80 1.79 1.38 1.30 1.26 1.19 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:y S P:z S S S P:x P:y P:x P:x P:x S S S S P:z -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 59 57 60 58 66 89 58 92 90 75 67 65 57 60 68 97 103 94 101 68 C C C C C H C H H H C C C C C H H H H C -12.699 2.00 572 A 4.91 4.38 3.33 3.01 2.68 2.47 2.23 2.19 2.10 2.09 2.08 2.03 1.86 1.83 1.68 1.67 1.60 1.58 1.58 1.54 1.51 1.41 1.36 1.36 1.34 1.26 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:y P:z P:x P:y S P:z S S P:z S S S S S P:y S S S S P:z P:z P:y P:x -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 63 64 62 61 66 68 67 61 74 62 85 87 65 81 71 97 94 80 65 103 86 84 101 60 59 67 58 C C C C C C C C H C H H C H H H H H C H H H H C C C C -12.670 2.00 573 A 4.54 3.39 3.34 3.25 2.60 2.40 2.39 2.32 2.30 2.08 1.99 1.81 1.73 1.61 1.56 1.56 1.45 1.38 1.30 1.29 1.12 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:x P:x P:y S P:x S S S P:y S P:z S S P:x S S P:z P:z S S -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.33 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 63 64 61 60 62 59 57 88 58 82 83 76 26 69 62 72 77 64 78 84 61 57 86 80 C C C C C C C H C H H H O H C H H C H H C C H H -12.663 2.00 574 A 2.77 2.06 1.92 1.55 1.46 1.45 1.44 1.38 1.27 1.26 1.25 1.24 1.21 1.19 1.17 1.17 1.10 1.09 1.08 1.08 1.06 1.03 1.02 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 P:z P:z P:x P:z S P:z P:z P:z P:z P:y S S P:z P:z P:y P:z S P:z P:y P:y D:z2 P:z P:z P:z D:z2 P:z -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -9.955 -5.048 -6.581 -6.581 -9.955 -5.048 -9.955 -5.048 -6.581 -9.955 -9.955 -5.048 -4.382 -9.955 -9.955 -5.048 -4.382 -9.955 0.67 0.67 0.67 0.67 1.00 0.67 1.33 0.67 1.33 0.67 1.00 1.00 1.33 0.67 1.33 0.67 1.00 1.33 1.33 0.67 0.80 1.33 1.33 0.67 0.80 1.33 65 59 66 67 93 68 31 64 30 67 100 102 33 57 49 60 90 27 53 58 6 19 46 61 7 18 C C C C H C O C O C H H O C O C H O O C W O O C W O -12.633 2.00 575 A 2.94 2.85 2.39 2.00 1.58 1.53 1.47 1.47 1.46 1.43 1.36 1.34 1.29 1.28 1.27 1.27 1.18 1.07 1.07 1.07 1.06 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y P:x P:z S P:z S P:z D:z2 S P:x P:z S S P:z P:y P:x P:x P:x -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 -6.581 -9.955 -6.581 -5.048 -4.382 -6.581 -9.955 -9.955 -6.581 -6.581 -9.955 -5.048 -5.048 -9.955 -5.048 0.67 0.67 0.67 0.67 1.33 0.67 1.00 1.33 1.00 0.67 0.80 1.00 1.33 1.33 1.00 1.00 1.33 0.67 0.67 1.33 0.67 61 63 65 62 18 68 87 51 81 64 11 74 34 42 85 93 44 67 64 36 66 C C C C O C H O H C W H O O H H O C C O C -12.618 2.00 576 A 3.55 3.05 2.92 2.67 2.09 2.06 1.93 1.63 1.53 1.43 1.37 1.36 1.31 1.31 1.25 1.24 1.22 1.18 1.16 1.14 1.14 1.13 1.07 1.06 1.02 1.01 1.01 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:y D:x2-y2 D:x2-y2 P:x S P:y P:x S P:z P:x P:x S P:y P:x S S S P:x P:x P:y S S -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -4.382 -4.382 -9.955 -6.581 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -6.581 -6.581 -6.581 -5.048 -9.955 -9.955 -6.581 -6.581 0.67 0.67 0.67 0.67 0.67 0.67 0.80 0.80 1.33 1.00 1.33 1.33 1.00 0.67 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.00 0.67 1.33 1.33 1.00 1.00 59 60 58 57 61 63 2 3 42 76 39 49 91 64 37 29 88 43 25 69 78 72 64 20 40 73 79 C C C C C C W W O H O O H C O O H O O H H H C O O H H -12.407 2.00 577 A 2.37 2.15 2.04 1.97 1.92 1.67 1.65 1.64 1.59 1.59 1.51 1.35 1.30 1.30 1.28 1.25 1.25 1.21 1.17 1.16 1.10 1.10 1.09 1.09 1.08 1.07 1.07 1.02 1.02 1.02 1.02 1.01 3 1 1 3 3 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 P:z P:z D:x2-y2 D:x2-y2 P:y P:y P:x D:x2-y2 P:y P:x P:x P:x P:x P:z P:x P:x P:y P:z P:x P:z P:z P:y P:x P:x P:z P:y P:x P:y P:x P:x P:x -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 52 51 4 3 43 44 30 2 45 36 32 20 35 53 18 49 20 47 46 27 49 21 31 44 50 19 33 18 37 38 34 W O O W W O O O W O O O O O O O O O O O O O O O O O O O O O O O -12.382 2.00 578 A 2.19 2.08 2.03 1.88 1.86 1.85 1.75 1.74 1.74 1.69 1.68 1.63 1.56 1.50 1.46 1.45 1.43 1.40 1.38 1.33 1.29 1.28 1.25 1.24 1.15 1.11 1.11 1.10 1.09 1.07 1.00 1 1 1 3 1 3 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 3 1 P:z P:y P:y D:z2 P:y D:z2 P:y D:z2 P:x P:z P:z P:x P:z P:z P:x P:z P:x P:y P:z P:z P:z D:z2 D:z2 P:y P:y P:x P:z P:x P:x D:z2 P:z -9.955 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W W W -11.522 2.00 607 A 4.10 3.51 2.46 2.18 1.98 1.84 1.83 1.81 1.65 1.57 1.55 1.53 1.52 1.46 1.41 1.38 1.38 1.34 1.34 1.31 1.28 1.27 1.27 1.26 1.26 1.24 1.16 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 3 1 1 1 P:z P:z P:z P:y P:x P:x P:z P:z P:x P:x P:z P:y P:x P:z P:y P:y S P:y P:x P:y P:y P:y D:xz S D:yz D:xz S P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -6.581 -4.382 -4.382 -6.581 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 0.80 1.00 0.80 0.80 1.00 1.33 1.33 44 42 49 31 49 47 51 41 52 40 50 42 41 61 46 34 87 35 42 52 47 21 2 75 4 4 94 19 24 O O O O O O O O O O O O O C O O H O O O O O W H W W H O O -11.497 2.00 608 A 6.08 5.69 5.68 5.65 5.50 5.09 4.98 4.80 4.62 4.07 4.05 3.99 3.71 3.18 3.10 2.56 2.44 2.12 1.77 1.46 1.34 1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y S P:x P:y S S P:x S S S S S P:x S S S P:y S -5.048 -7.353 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 58 54 67 66 56 100 57 68 97 72 60 73 92 89 102 98 59 91 95 76 65 101 C N C C N H C C H H C H H H H H C H H H C H -11.493 2.00 609 A 8.27 5.85 5.33 4.93 4.54 3.99 3.89 3.88 3.74 3.55 3.39 3.30 3.30 2.87 2.80 2.57 2.33 2.23 2.21 2.03 1.58 1.50 1.49 1.46 1.44 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:y S S P:z P:y P:x S P:z P:x P:y P:z P:x P:z P:y S P:x S S S P:z P:x S S -6.581 -5.048 -6.581 -7.353 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 98 66 102 56 94 99 67 67 58 72 56 54 68 66 57 65 65 92 60 93 73 97 68 59 91 89 H C H N H H C C C H N N C C C C C H C H H H C C H H -11.491 2.00 610 A 8.26 8.05 7.73 7.03 5.06 4.52 4.14 3.52 3.50 3.24 2.40 2.32 2.28 2.20 2.16 2.00 1.73 1.50 1.26 1.17 1.16 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z S P:z P:z S S P:z S S S P:z P:z P:z S S S P:z P:x S P:y P:x S P:z -5.048 -6.581 -5.048 -7.353 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -7.353 -5.048 -6.581 -5.048 -7.353 -6.581 5.519 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.00 67 99 66 56 103 100 68 97 72 69 57 65 58 93 98 95 54 58 79 68 54 91 66 C H C N H H C H H H C C C H H H N C H C N H C -11.488 2.00 611 A 8.69 7.63 7.42 7.20 6.18 6.10 4.61 2.61 2.45 2.41 1.90 1.80 1.64 1.62 1.59 1.33 1.27 1.16 1.14 1.13 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:z P:z S S P:z S P:y S S S P:y S P:z P:z S S P:y S -5.048 -6.581 -7.353 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -6.581 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 58 79 54 69 57 60 73 89 59 75 60 72 76 99 57 103 66 67 100 97 54 81 C H N H C C H H C H C H H H C H C C H H N H -11.484 2.00 612 A 7.59 6.37 6.04 5.80 5.38 5.18 4.73 4.06 3.90 3.38 3.36 2.98 2.87 2.63 2.60 2.29 2.00 1.89 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z S P:z S P:z S P:y P:z P:y P:y P:y P:y S S S S P:z S -6.581 -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 80 55 62 85 63 88 64 71 55 61 61 64 62 63 83 86 74 87 58 82 H N C H C H C H N C C C C C H H H H C H -11.476 2.00 613 A 9.09 7.17 3.66 3.44 3.36 3.17 2.90 2.76 2.66 2.66 2.44 2.29 2.28 2.22 1.61 1.47 1.46 1.45 1.38 1.27 1.24 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S P:z S P:x P:z S P:x S P:x P:x S P:x P:x S S P:z P:y P:z P:y P:x -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -7.353 -9.955 -5.048 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.33 0.67 63 81 82 80 64 83 55 62 71 66 96 56 65 101 67 61 85 73 63 63 55 43 58 C H H H C H N C H C H N C H C C H H C C N O C -11.473 2.00 614 A 8.22 8.15 7.58 5.14 4.75 4.74 4.55 3.69 2.98 2.61 2.37 2.36 2.31 2.30 2.14 1.73 1.67 1.60 1.47 1.36 1.35 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:y S P:y P:y P:z P:x S S P:x S S P:z S P:z P:y S S P:z P:y -6.581 -5.048 -6.581 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -9.955 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.33 82 63 83 55 74 64 62 64 64 87 94 67 101 84 55 71 61 65 85 80 63 42 H C H N H C C C C H H C H H N H C C H H C O -11.450 2.00 615 A 5.24 5.12 5.02 5.01 4.77 3.93 3.85 3.64 2.92 2.89 2.68 2.50 2.08 1.81 1.69 1.59 1.39 1.39 1.35 1.27 1.16 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:x S P:y P:y S S S P:x S P:x P:z P:x S P:x S S P:z P:y P:x S -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -6.581 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.33 0.67 0.67 1.00 94 65 93 66 96 60 65 76 78 79 67 101 59 59 58 73 60 98 86 49 61 68 104 H C H C H C C H H H C H C C C H C H H O C C H -11.449 2.00 616 A 7.97 7.73 7.33 5.30 4.84 3.72 3.54 3.32 3.22 2.75 2.70 2.64 2.49 2.32 2.12 1.86 1.82 1.75 1.68 1.62 1.61 1.58 1.33 1.23 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:z S P:y S S S S P:z S P:x P:z S P:y S P:y P:y S S S P:y S P:z P:x P:x P:y -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 5.519 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.00 1.00 0.67 0.67 0.67 0.67 68 103 66 97 102 100 99 67 98 58 60 92 68 69 67 57 72 79 89 66 73 57 67 60 65 C H C H H H H C H C C H C H C C H H H C H C C C C -11.447 2.00 617 A 5.63 4.86 4.64 4.35 4.30 4.25 3.92 3.69 3.54 3.47 3.18 3.00 2.98 2.91 2.73 2.64 2.52 2.04 1.87 1.81 1.59 1.36 1.31 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x S S P:z S S P:z P:z S P:x S S S P:y P:y S S S P:z S P:x P:x P:y P:x -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 5.519 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.00 58 92 79 60 69 89 68 57 73 60 97 103 72 66 57 102 96 93 65 100 66 57 67 58 C H H C H H C C H C H H H C C H H H C H C C C C -11.441 2.00 618 A 6.02 5.63 5.00 4.49 4.04 4.03 3.94 3.93 3.92 3.73 3.30 3.17 3.09 2.52 1.91 1.76 1.61 1.39 1.34 1.32 1.29 1.13 1.11 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 P:z P:y S S S S S S P:y S P:y P:z P:z S P:x P:z S P:z S P:y P:z P:z S S P:y -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 5.519 -6.581 5.519 -5.048 -5.048 -6.581 -6.581 -5.048 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.00 1.00 0.00 0.67 0.67 1.00 1.00 0.67 64 63 86 83 71 82 87 74 61 84 62 62 61 80 64 68 102 64 81 63 63 59 85 70 57 C C H H H H H H C H C C C H C C H C H C C C H H C -11.437 2.00 619 A 6.10 5.11 4.86 4.67 4.36 3.61 3.61 3.33 3.31 3.03 3.02 2.91 2.82 2.79 2.73 2.34 2.13 2.05 1.82 1.75 1.61 1.59 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S P:y P:y P:z S S S P:x P:y P:y S S S P:z P:z P:x P:z S S S -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 85 64 76 78 60 62 64 86 74 80 59 63 61 71 84 87 59 62 63 61 83 82 92 H C H H C C C H H H C C C H H H C C C C H H H -11.433 2.00 620 A 7.75 7.00 6.28 4.40 4.09 4.02 3.56 3.46 3.32 2.98 2.67 2.67 2.37 2.13 1.96 1.69 1.65 1.60 1.52 1.49 1.47 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x S S S S P:y P:x P:z S S S P:z S P:z P:x S S P:y S P:x P:z P:x -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 5.519 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.00 59 91 70 88 77 57 62 61 89 71 76 57 92 62 57 78 87 60 80 63 60 59 C H H H H C C C H H H C H C C H H C H C C C -11.425 2.00 621 A 5.69 5.51 4.81 4.73 4.66 4.05 4.03 3.83 3.03 2.79 2.53 2.45 2.27 1.87 1.71 1.68 1.59 1.34 1.32 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:x P:z S S P:x S P:y S S P:y S S S S S S S -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 65 93 61 66 59 86 96 64 84 60 78 75 57 70 95 98 91 76 85 88 C H C C C H H C H C H H C H H H H H H H -11.404 2.00 622 A 8.14 8.07 7.11 7.08 2.96 2.27 2.21 2.13 1.99 1.81 1.79 1.39 1.35 1.31 1.26 1.22 1.21 1.08 1.04 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:x S P:y S S S P:y S P:x S P:z S P:y S P:y P:x S P:z P:x P:x P:x -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -9.955 5.519 -6.581 -5.048 -9.955 -5.048 -9.955 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.33 0.00 1.00 0.67 1.33 0.67 1.33 68 95 65 104 76 78 60 102 59 74 65 94 62 93 46 68 77 59 45 62 44 C H C H H H C H C H C H C H O C H C O C O -11.396 2.00 623 A 10.34 9.18 8.11 3.67 2.95 2.88 2.84 2.71 2.58 2.20 2.17 1.83 1.46 1.29 1.26 1.24 1.23 1.18 1.13 1.09 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 S P:x S S P:z S P:y P:y P:x P:z S P:z S S P:x P:x P:x P:z P:z P:x S P:y -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -6.581 -6.581 -5.048 5.519 -5.048 -9.955 -5.048 -7.353 -6.581 -5.048 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.33 1.00 1.00 0.67 0.00 0.67 1.33 0.67 1.00 1.00 0.67 77 62 88 70 61 91 57 61 61 59 74 52 71 75 68 62 59 46 62 55 104 62 H C H H C H C C C C H O H H C C C O C N H C -11.307 2.00 624 A 3.13 2.73 2.48 2.18 1.84 1.69 1.68 1.65 1.47 1.45 1.39 1.34 1.30 1.27 1.23 1.21 1.20 1.17 1.13 1.10 1.07 1.06 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 S P:y P:y P:x P:y P:x P:z P:y P:x P:z P:y S P:z P:z P:z P:y S P:y D:xy P:y P:y P:y P:y P:z -6.581 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -7.353 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 1.00 1.33 0.67 1.33 0.67 1.33 1.33 1.00 0.67 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 0.80 1.33 1.33 1.33 1.33 1.33 90 44 58 44 59 45 33 54 68 20 32 75 50 30 19 42 104 45 4 18 16 21 47 26 H O C O C O O N C O O H O O O O H O W O O O O O -11.229 2.00 625 A 3.82 3.75 3.52 3.14 3.02 2.91 2.38 1.97 1.83 1.78 1.52 1.49 1.36 1.33 1.33 1.30 1.29 1.24 1.23 1.23 1.22 1.20 1.18 1.11 1.09 1.05 1.04 1.03 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:y P:z P:y P:x S P:z D:x2-y2 S S P:x P:x P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -7.353 -9.955 -9.955 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 11.981 -6.581 -6.581 -7.353 -9.955 -9.955 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.67 0.67 0.67 1.33 1.33 1.33 0.67 1.00 1.33 0.00 1.00 1.00 1.00 1.33 1.33 1.33 0.67 52 53 51 17 50 48 16 46 47 45 15 55 16 14 62 67 63 49 50 15 61 101 47 1 81 77 56 17 51 44 64 O O O O O O O O O O O N O O C C C O O O C H O P H H N O O O C -11.180 2.00 626 A 3.52 3.25 3.21 3.18 2.95 2.93 2.81 2.79 2.68 2.55 2.51 1.99 1.96 1.94 1.91 1.77 1.72 1.47 1.35 1.35 1.28 1.26 1.25 1.23 1.14 1.14 1.10 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 3 1 3 P:x P:z P:x P:x P:z P:y P:z P:z P:x P:y P:y P:x P:z P:z P:x P:y P:y D:z2 D:z2 P:z P:z P:x P:z P:y P:x P:z D:z2 P:z D:z2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 11.981 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 43 14 42 45 16 42 47 17 44 44 43 14 49 15 15 48 46 1 3 48 46 17 34 45 31 39 4 45 2 O O O O O O O O O O O O O O O O O P W O O O O O O O W O W -11.157 2.00 627 A 2.59 2.46 2.07 1.99 1.93 1.83 1.79 1.72 1.62 1.59 1.59 1.51 1.48 1.43 1.42 1.42 1.37 1.24 1.22 1.21 1.21 1.21 1.21 1.20 1.19 1.11 1.07 1.06 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 P:y P:z P:y S P:y P:y P:x P:y P:x P:z P:x P:y P:y P:x P:y P:z P:x P:x P:z P:x P:y P:y P:x D:x2-y2 P:z P:y P:y P:x P:z P:x P:y -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.00 1.33 1.33 1.33 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5.93 4.30 3.06 2.45 2.29 2.28 2.26 2.23 2.22 2.19 2.13 2.13 1.73 1.60 1.50 1.48 1.33 1.25 1.17 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:y P:x P:x P:y P:x P:y P:z P:x P:y P:x P:y P:z P:z P:z P:x P:y P:y P:x P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 33 35 40 26 25 34 41 19 19 25 37 27 24 33 19 27 21 33 24 25 26 26 24 49 O O O O O O O O O O O O O O O O O O O O O O O O O -10.090 2.00 645 A 10.01 6.71 6.65 5.47 4.73 4.46 3.66 3.50 3.28 2.71 2.27 2.18 1.96 1.90 1.87 1.78 1.59 1.31 1.26 1.20 1.15 1.07 1.07 1.06 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:z P:y P:z P:x P:y P:z P:x P:y P:y P:z P:z P:x P:y P:y P:x P:y P:x P:y P:y P:z P:z P:x -9.955 -9.955 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-9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 34 19 21 27 41 14 29 16 17 37 15 24 39 35 31 40 35 37 24 23 33 30 34 25 42 27 44 44 50 48 52 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.968 2.00 647 A 4.51 3.69 3.48 3.02 2.99 2.81 2.53 2.36 2.30 2.29 2.22 2.19 1.99 1.89 1.88 1.87 1.83 1.75 1.71 1.69 1.57 1.50 1.48 1.43 1.18 1.17 1.09 1.06 1.06 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:z P:y P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:z P:z P:z P:y P:z P:x P:z P:y P:z P:z P:x P:x P:x P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 25 30 33 32 41 31 14 40 15 16 17 38 26 39 29 20 48 46 40 37 39 19 29 44 35 20 33 52 20 27 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.964 2.00 648 A 4.22 3.31 2.93 2.80 2.77 2.40 2.36 2.28 2.23 2.22 2.21 2.18 2.04 1.99 1.92 1.89 1.87 1.68 1.62 1.62 1.61 1.60 1.60 1.57 1.56 1.38 1.35 1.34 1.31 1.27 1.26 1.25 1.05 1.04 1.03 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:y P:z P:y P:z P:x P:x P:y P:x P:y P:z P:z P:x P:y P:x P:y P:y P:y P:y P:x P:y P:z P:y P:y P:z P:y P:x P:z P:x P:y P:x P:y P:y P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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4.14 3.33 2.94 2.71 2.60 2.52 2.21 2.01 1.93 1.55 1.49 1.38 1.35 1.26 1.21 1.17 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:x P:z P:x P:y P:y P:y P:y P:y P:z P:z P:y P:z P:x P:z P:x P:z P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 50 44 48 26 46 20 24 29 24 27 20 22 19 43 18 42 18 24 49 22 28 28 53 O O O O O O O O O O O O O O O O O O O O O O O -9.653 2.00 651 A 11.47 5.92 4.80 4.62 4.55 4.27 4.20 3.72 3.52 3.48 3.42 3.27 2.86 2.80 2.48 1.90 1.88 1.73 1.29 1.25 1.21 1.20 1.07 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:y P:x P:y P:y P:y P:z P:z P:x P:z P:x P:z P:z P:x P:z P:x P:y P:y P:x P:z P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 42 49 19 21 51 25 53 52 27 18 30 47 27 46 32 25 29 23 27 40 23 22 46 29 20 O O O O O O O O O O O O O O O O O O O O O O O O O -9.643 2.00 652 A 7.50 6.88 6.70 5.73 5.00 4.95 4.93 4.78 4.16 3.97 3.35 3.29 2.61 2.14 1.68 1.39 1.31 1.28 1.27 1.22 1.14 1.10 1.06 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:z P:z P:z P:z P:y P:z P:x P:y P:z P:y P:y P:y P:z P:z P:z P:y P:y P:x P:y P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 51 33 45 18 32 43 30 39 44 49 41 20 40 38 28 48 50 23 26 50 37 49 45 28 O O O O O O O O O O O O O O O O O O O O O O O O O -9.640 2.00 653 A 7.29 6.79 6.78 6.42 5.38 5.02 4.99 4.60 4.52 3.59 3.00 2.98 2.71 1.84 1.81 1.68 1.66 1.56 1.37 1.30 1.16 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:y P:x P:y P:y P:y P:x P:y P:x P:y P:y P:x P:y P:y P:x P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 35 36 37 34 47 41 48 53 39 40 49 38 22 51 28 46 50 26 24 52 25 44 O O O O O O O O O O O O O O O O O O O O O O -9.500 2.00 654 A 6.27 6.25 5.80 4.14 3.93 3.71 3.39 3.31 2.78 2.59 2.56 2.47 2.34 2.34 2.09 1.93 1.85 1.79 1.78 1.52 1.45 1.37 1.34 1.34 1.30 1.27 1.17 1.15 1.13 1.09 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:y P:z P:z P:y P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:y P:z P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 30 31 32 43 44 35 40 37 49 39 50 25 23 53 26 38 41 28 42 29 24 47 27 45 22 32 36 39 46 33 40 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.497 2.00 655 A 5.43 4.99 4.95 4.47 3.95 3.64 3.45 3.35 3.20 3.14 2.65 2.59 2.01 2.00 1.98 1.92 1.80 1.72 1.70 1.57 1.54 1.43 1.33 1.16 1.15 1.10 1.03 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:x P:y P:y P:z P:y P:y P:y P:x P:y P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y P:x P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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-9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 48 37 34 35 51 41 31 49 47 19 45 21 34 33 27 40 30 29 31 50 26 39 35 43 28 46 20 39 33 18 44 32 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.449 2.00 657 A 8.42 6.21 5.80 3.84 3.66 3.51 3.34 3.32 3.11 3.08 2.91 2.77 2.21 2.17 2.17 2.04 1.95 1.86 1.81 1.59 1.51 1.50 1.46 1.39 1.35 1.32 1.24 1.13 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:y P:x P:z P:y P:y P:y P:y P:y P:x P:z P:y P:z P:x P:y P:x P:y P:x P:z P:y P:z P:x P:x P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 30 14 16 16 39 52 46 41 40 30 47 17 36 42 46 44 34 38 14 15 45 41 45 38 53 32 52 17 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.443 2.00 658 A 7.87 7.40 5.65 5.54 4.59 3.67 2.92 2.77 2.69 2.59 2.54 2.49 2.30 2.15 2.11 2.10 2.09 1.98 1.96 1.55 1.50 1.41 1.36 1.32 1.24 1.24 1.23 1.08 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:z P:y P:z P:y P:x P:x P:y P:z P:z P:y P:z P:z P:z P:x P:y P:z P:z P:y P:y P:x P:x P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 35 16 15 39 41 31 44 17 16 44 50 17 33 37 43 48 50 15 49 40 53 46 35 53 47 39 38 35 41 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.439 2.00 659 A 6.84 6.32 5.96 5.92 4.66 4.27 3.93 3.85 3.64 3.27 3.15 3.02 2.92 2.78 2.33 2.20 2.11 2.08 2.06 1.76 1.68 1.62 1.58 1.55 1.47 1.38 1.30 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:x P:y P:z P:y P:z P:x P:y P:z P:x P:y P:y P:z P:z P:x P:z P:z P:x P:y P:y P:x P:z P:x P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 34 31 40 14 15 33 38 17 17 49 51 42 14 42 15 45 51 52 38 46 33 34 33 49 48 43 50 43 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.399 2.00 660 A 12.71 7.30 5.97 5.75 5.69 5.36 4.11 3.97 3.65 2.98 2.30 2.23 2.22 2.22 2.12 1.80 1.56 1.33 1.29 1.29 1.24 1.16 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:z P:x P:z P:z P:x P:x P:z P:y P:x P:z P:y P:x P:x P:y P:z P:x P:y P:y P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 45 29 21 52 23 52 47 45 46 43 29 19 28 24 43 53 50 16 19 23 50 46 36 O O O O O O O O O O O O O O O O O O O O O O O O -9.399 2.00 661 A 10.04 9.04 8.60 5.21 4.21 3.64 3.17 3.02 2.98 2.97 2.94 2.83 2.73 2.47 2.09 1.91 1.88 1.72 1.49 1.43 1.36 1.25 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:x P:y P:y P:x P:x P:y P:x P:z P:z P:z P:y P:z P:z P:y P:z P:y P:y P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 46 29 21 23 46 19 19 53 53 52 53 52 43 20 30 16 47 32 43 45 20 16 O O O O O O O O O O O O O O O O O O O O O O O -9.389 2.00 662 A 11.77 10.89 6.84 6.17 4.90 4.04 4.02 3.66 2.22 2.18 1.91 1.86 1.76 1.71 1.57 1.42 1.20 1.19 1.17 1.10 1.10 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:x P:z P:y P:x P:x P:z P:y P:y P:y P:z P:z P:x P:y P:z P:x P:x P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 24 26 44 44 22 50 24 48 50 24 43 29 50 53 28 43 22 48 26 46 28 25 17 O O O O O O O O O O O O O O O O O O O O O O O -9.387 2.00 663 A 8.04 7.58 7.54 6.07 4.06 3.87 3.46 3.06 2.93 2.64 2.23 2.20 2.12 1.98 1.91 1.89 1.80 1.70 1.60 1.50 1.45 1.44 1.43 1.31 1.24 1.22 1.18 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:y P:z P:z P:x P:z P:z P:x P:x P:y P:z P:y P:y P:z P:x P:z P:y P:y P:y P:y P:z P:z P:x P:y P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 47 28 26 28 48 22 47 20 45 44 48 19 44 52 53 28 45 45 41 39 22 17 33 53 50 35 27 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.383 2.00 664 A 10.94 8.63 5.75 5.41 4.97 4.66 4.52 4.15 4.12 3.41 2.76 2.20 2.03 1.75 1.52 1.30 1.22 1.21 1.13 1.07 1.05 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:y P:x P:y P:y P:z P:y P:z P:z P:z P:x P:y P:z P:z P:x P:z P:z P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 48 26 21 20 50 47 28 44 48 47 50 45 24 50 33 14 20 27 31 28 30 28 O O O O O O O O O O O O O O O O O O O O O O O -9.381 2.00 665 A 10.14 7.96 4.31 3.85 3.68 3.49 3.47 3.04 3.00 3.00 2.94 2.76 2.75 2.55 2.17 1.94 1.93 1.84 1.54 1.45 1.40 1.20 1.19 1.18 1.17 1.16 1.12 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:z P:x P:x P:x P:y P:x P:x P:y P:z P:x P:x P:x P:x P:z P:y P:z P:y P:y P:z P:x P:y P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 18 53 43 51 25 18 53 29 37 43 49 20 51 50 24 46 42 39 50 18 19 19 15 22 48 23 28 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.374 2.00 666 A 16.37 6.66 6.27 5.53 5.20 4.62 4.51 3.45 2.95 2.77 2.75 2.34 2.29 1.53 1.49 1.30 1.19 1.18 1.15 1.14 1.12 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:x P:z P:x P:y P:z P:x P:y P:x P:x P:y P:x P:x P:y P:z P:z P:x P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 42 51 42 51 18 49 27 33 35 51 34 36 25 24 22 40 25 32 50 27 48 O O O O O O O O O O O O O O O O O O O O O O -9.370 2.00 667 A 13.02 11.29 9.91 5.37 5.06 3.56 3.12 2.96 2.80 2.12 1.93 1.87 1.83 1.79 1.60 1.60 1.49 1.34 1.30 1.29 1.27 1.18 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:y P:z P:x P:z P:y P:y P:x P:y P:y P:z P:x P:y P:x P:x P:x P:z P:z P:x P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 49 18 49 38 42 42 27 51 29 22 42 43 51 27 41 43 36 51 32 31 18 28 32 O O O O O O O O O O O O O O O O O O O O O O O O -9.340 2.00 668 A 4.50 4.25 4.24 4.18 4.17 4.17 4.13 4.11 4.00 3.98 3.79 3.70 1.21 1.15 1.15 1.15 1.15 1.13 1.13 1.12 1.11 1.08 1.07 1.04 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:z P:y P:y P:x P:z P:y P:y P:x P:z P:y P:y P:z P:z P:y P:z P:z P:y P:y P:x P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 43 45 47 48 44 52 50 49 42 51 53 46 31 39 30 37 32 34 38 23 24 22 39 25 40 33 O O O O O O O O O O O O O O O O O O O O O O O O O O -9.041 2.00 669 A 6.01 5.65 5.43 5.39 4.85 4.81 4.68 4.59 4.56 4.56 4.43 4.37 4.07 4.02 3.45 3.32 2.95 1.86 1.64 1.60 1.29 1.17 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:x P:y P:y P:x P:x P:y P:x P:y P:x P:x P:y P:x P:z P:z P:x P:x P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 30 18 32 33 31 21 20 21 30 33 19 31 32 20 19 18 19 20 47 49 52 50 51 O O O O O O O O O O O O O O O O O O O O O O O -9.038 2.00 670 A 6.53 5.89 5.83 5.71 5.58 4.90 4.76 4.61 4.45 4.37 4.27 4.27 4.25 3.93 3.75 2.88 2.70 1.59 1.50 1.50 1.43 1.33 1.13 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:x P:z P:z P:x P:z P:x P:x P:z P:z P:x P:z P:y P:z P:x P:x P:y P:z P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 41 38 29 27 26 40 38 29 26 40 39 28 28 41 28 27 46 48 27 43 44 42 45 O O O O O O O O O O O O O O O O O O O O O O O O -9.032 2.00 671 A 7.65 6.84 6.84 6.81 6.54 6.48 6.18 5.83 3.55 3.55 3.33 3.06 2.98 2.95 2.93 2.29 1.57 1.54 1.35 1.30 1.26 1.19 1.12 1.09 1.08 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:z P:y P:y P:y P:z P:z P:z P:y P:z P:y P:y P:y P:x P:y P:y P:z P:x P:z P:z P:y P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 34 23 35 25 36 22 24 36 22 34 37 24 23 35 25 24 53 51 42 23 45 44 52 50 43 O O O O O O O O O O O O O O O O O O O O O O O O O O -8.983 2.00 672 A 4.44 4.36 4.26 4.08 3.64 3.27 3.07 3.06 3.05 2.82 2.79 2.75 2.66 2.61 2.52 2.46 2.46 2.36 2.35 2.33 2.31 2.12 2.02 1.90 1.88 1.84 1.83 1.81 1.67 1.38 1.36 1.31 1.28 1.26 1.12 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:y P:y P:x P:y P:x P:y P:z P:x P:y P:z P:x P:y P:x P:z P:y P:y P:z P:y P:y P:z P:x P:y P:x P:y P:x P:z P:y P:z P:x P:y P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 41 29 39 27 41 21 35 31 25 35 29 31 33 39 22 25 19 21 36 25 29 39 23 37 33 23 19 35 37 18 41 38 32 28 21 38 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.982 2.00 673 A 5.39 5.20 4.99 4.72 3.73 3.54 3.53 3.52 3.42 3.30 2.70 2.63 2.54 2.52 2.45 2.33 2.12 2.08 2.04 1.82 1.63 1.49 1.49 1.46 1.44 1.40 1.35 1.33 1.25 1.16 1.11 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:y P:y P:y P:x P:y P:x P:x P:z P:x P:y P:y P:y P:z P:y P:y P:z P:x P:y P:z P:y P:y P:y P:y P:y P:x P:z P:z P:x P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 40 28 38 26 34 24 37 40 23 26 38 38 28 31 32 21 28 18 26 19 24 20 33 40 36 30 33 22 34 39 30 23 41 19 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.979 2.00 674 A 4.74 4.70 3.49 3.40 3.35 3.25 3.13 3.12 3.00 2.99 2.92 2.89 2.88 2.87 2.85 2.81 2.75 2.68 2.66 2.56 2.54 2.48 2.47 2.42 2.40 2.05 1.76 1.47 1.35 1.33 1.29 1.23 1.14 1.08 1.05 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:x P:z P:z P:x P:x P:z P:y P:y P:y P:z P:x P:z P:x P:x P:x P:z P:x P:z P:z P:y P:z P:z P:x P:x P:z P:y P:y P:z P:y P:z P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 30 20 36 35 32 24 34 33 31 20 18 32 36 25 24 22 18 21 34 37 19 30 18 22 23 32 22 36 27 24 34 41 27 26 19 33 40 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.664 2.00 675 A 4.99 4.87 4.82 4.16 4.06 3.99 3.79 3.61 3.60 3.35 3.15 2.97 2.93 2.87 2.36 2.33 2.32 2.27 2.26 2.21 2.06 1.79 1.71 1.69 1.66 1.32 1.06 1.05 1.05 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:z P:x P:z P:x P:x P:x P:z P:z P:y P:x P:y P:x P:z P:y P:z P:z P:y P:y P:z P:z P:y P:z P:y P:z P:y P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 40 39 41 38 26 27 39 38 40 29 29 41 28 26 27 28 37 36 28 35 34 22 25 27 24 23 37 36 29 34 38 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.661 2.00 676 A 4.33 4.23 3.77 3.70 3.66 3.66 3.66 3.62 3.56 3.56 3.42 3.24 3.00 2.88 2.84 2.75 2.74 2.64 2.57 2.57 2.50 2.26 2.18 2.07 1.99 1.76 1.71 1.67 1.60 1.53 1.48 1.39 1.18 1.17 1.13 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:x P:z P:y P:y P:z P:y P:x P:z P:x P:y P:x P:y P:z P:x P:y P:x P:z P:x P:y P:y P:z P:y P:z P:z P:z P:y P:y P:x P:z P:z P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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10 8 6 13 11 6 6 10 7 8 13 9 11 12 11 13 13 36 12 W W W W W W W W W W W W W W W W W W W W W O W -3.791 0.00 678 A 8.86 8.13 6.63 6.56 3.48 2.52 2.50 2.42 2.34 2.34 1.94 1.91 1.69 1.61 1.47 1.43 1.16 1.10 1.06 1.06 1.03 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 D:z2 D:z2 D:z2 D:z2 D:xy D:x2-y2 D:xy D:xy D:xy D:yz D:x2-y2 D:x2-y2 D:yz D:x2-y2 D:xz D:x2-y2 D:z2 P:y D:x2-y2 D:xz D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 3 4 5 2 5 12 2 3 4 2 10 11 5 13 4 7 11 32 9 10 13 W W W W W W W W W W W W W W W W W O W W W -3.409 0.00 679 A 7.51 7.02 5.04 4.82 3.12 2.64 2.60 2.53 2.50 2.45 2.33 2.30 2.03 1.75 1.74 1.65 1.63 1.54 1.50 1.49 1.33 1.30 1.29 1.28 1.28 1.25 1.18 1.12 1.11 1.06 1.02 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 1 3 3 3 3 3 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:xz D:z2 D:xz D:yz D:x2-y2 D:x2-y2 D:x2-y2 D:yz D:yz D:x2-y2 D:z2 D:z2 P:z D:z2 P:z P:z D:xz D:z2 D:yz D:yz D:xy P:z P:z P:y P:x P:z P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 9 7 11 13 13 11 11 9 12 8 10 7 13 6 13 8 37 6 35 39 10 3 8 6 11 25 29 27 41 23 27 W W W W W W W W W W W W W W W W O W O O W W W W W O O O O O O -3.393 0.00 680 A 6.94 6.89 4.15 3.84 3.83 3.80 3.76 3.24 3.20 2.98 2.73 2.62 2.41 2.10 2.05 1.71 1.59 1.51 1.51 1.45 1.45 1.31 1.29 1.27 1.26 1.08 1.06 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 1 3 3 1 1 3 3 1 1 D:z2 D:z2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:z2 D:x2-y2 D:xy D:yz D:z2 D:xy D:yz D:yz P:y D:xy P:y P:y D:xz D:yz P:y P:y D:xy D:yz P:z P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 4 2 9 6 3 8 6 8 7 2 6 5 4 2 8 32 5 18 36 4 9 22 34 3 7 20 30 W W W W W W W W W W W W W W W O W O O W W O O W W O O -3.390 0.00 681 A 7.78 7.66 5.90 5.26 3.77 3.42 3.13 3.03 2.96 2.59 1.81 1.71 1.64 1.47 1.43 1.41 1.38 1.35 1.21 1.21 1.19 1.18 1.13 1.13 1.07 1.03 1.03 1.01 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 1 3 1 3 1 1 3 1 1 3 3 1 1 D:z2 D:x2-y2 D:x2-y2 D:z2 D:xz D:z2 D:xz D:xy D:z2 D:xy D:z2 D:yz D:x2-y2 P:y D:yz D:x2-y2 P:x D:xy P:x D:xy P:z P:x D:z2 P:z P:z D:z2 D:yz P:x P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 3 12 10 5 10 4 12 5 2 3 12 10 11 28 5 13 40 2 33 4 19 31 11 40 26 10 2 26 38 W W W W W W W W W W W W W O W W O W O W O O W O O W W O O -2.535 0.00 682 A 8.15 7.92 7.35 7.26 5.10 4.97 4.31 4.14 1.50 1.49 1.44 1.22 1.19 1.16 1.15 1.14 1.08 1.08 3 3 3 3 3 3 3 3 3 1 1 1 1 3 1 1 3 1 D:z2 D:z2 D:z2 D:z2 D:xy D:xy D:xy D:xy D:z2 P:x P:x P:z P:x D:x2-y2 P:x P:z D:yz P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 5 3 2 4 5 3 4 2 6 39 41 37 27 9 29 35 2 39 W W W W W W W W W O O O O W O O W O -2.527 0.00 683 A 7.93 7.51 5.58 5.55 5.44 5.15 4.90 4.76 3.05 2.62 1.43 1.26 1.23 1.18 1.17 1.11 1.07 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 1 3 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:xz D:xz 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1 1 D:z2 D:x2-y2 D:z2 D:x2-y2 D:z2 D:x2-y2 D:z2 P:z D:x2-y2 D:x2-y2 P:z P:x P:x P:y D:x2-y2 D:yz D:yz D:x2-y2 P:y D:xz D:z2 P:z D:z2 D:xy P:x D:z2 P:z P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 12 3 6 5 8 4 10 46 10 2 48 50 52 45 8 6 10 12 43 5 9 52 11 6 43 7 50 48 W W W W W W W O W W O O O O W W W W O W W O W W O W O O -2.393 0.00 686 A 7.12 5.89 4.65 3.88 3.82 3.44 3.34 2.98 2.83 2.57 2.24 1.88 1.83 1.82 1.82 1.78 1.75 1.71 1.66 1.63 1.48 1.47 1.46 1.44 1.42 1.38 1.34 1.33 1.14 1.02 1.00 3 3 3 3 3 1 1 1 3 1 3 3 3 3 1 3 3 3 1 3 1 3 3 3 3 3 3 1 3 1 1 D:x2-y2 D:x2-y2 D:xy D:yz D:xy P:x P:x P:y D:xy P:y D:xz D:x2-y2 D:z2 D:x2-y2 P:x D:x2-y2 D:yz D:z2 P:x D:xz P:y D:xy D:x2-y2 D:xy D:yz D:x2-y2 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13 50 7 10 13 6 9 13 10 43 2 2 45 W W W W W W O W O W O W O W W W W W W W O W W O -2.136 0.00 690 A 4.18 4.06 3.87 3.18 3.09 2.91 2.82 2.76 2.70 2.63 2.32 2.30 2.23 2.22 2.16 1.90 1.90 1.87 1.75 1.54 1.52 1.41 1.41 1.38 1.28 1.25 1.23 1.19 1.15 1.14 1.08 1.08 1.03 1.00 3 3 3 1 1 3 1 3 3 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 1 3 3 1 3 1 3 D:xz D:yz D:yz P:z P:z D:xz P:z D:xz D:xy P:z D:x2-y2 D:xz D:yz D:z2 D:z2 D:yz D:z2 D:x2-y2 D:yz D:x2-y2 D:x2-y2 D:z2 D:xz D:z2 P:x D:x2-y2 D:yz P:x D:z2 D:x2-y2 P:y D:x2-y2 P:y D:x2-y2 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 3 4 3 43 45 2 44 4 5 42 10 5 8 12 7 2 5 9 5 12 6 2 11 10 50 2 6 52 9 7 49 13 47 4 W W W O O W O W W O W W W W W W W W W W W W W W O W W O W W O W O W -2.134 0.00 691 A 4.18 3.90 3.76 3.69 3.50 3.43 2.80 2.75 2.72 2.65 2.48 2.48 2.35 2.22 1.57 1.55 1.50 1.43 1.42 1.38 1.34 1.33 1.25 1.21 1.19 3 3 3 3 3 3 1 3 1 3 1 3 3 1 3 3 3 3 3 3 3 3 1 3 1 D:xy D:xz D:xz D:xy D:z2 D:z2 P:x D:xz P:x D:x2-y2 P:x D:xz D:x2-y2 P:x D:yz D:xy D:yz D:yz D:z2 D:z2 D:xy D:yz P:z D:xy P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 8 9 7 6 13 11 48 10 49 4 46 8 2 47 6 9 2 9 5 6 3 10 53 7 51 W W W W W W O W O W O W W O W W W W W W W W O W O -1.968 0.00 692 A 10.81 10.07 8.77 6.17 3.24 2.92 2.83 2.77 2.64 2.62 2.59 2.49 2.12 1.77 1.77 1.76 1.71 1.68 1.26 1.24 1.19 1.17 1.09 3 3 3 3 3 3 1 1 1 3 3 1 3 1 1 1 3 1 3 1 1 3 3 D:x2-y2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:z2 P:x P:x P:x D:x2-y2 D:z2 P:x D:x2-y2 P:y P:y P:z D:yz P:z D:x2-y2 P:z P:z D:x2-y2 D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 4 2 12 10 10 8 50 52 42 12 6 44 3 44 42 52 10 50 5 46 48 6 2 W W W W W W O O O W W O W O O O W O W O O W W -1.962 0.00 693 A 13.14 11.60 5.52 4.96 3.20 3.01 2.69 2.67 2.36 2.21 2.17 2.14 2.10 1.64 1.52 1.35 1.33 1.29 1.26 1.22 1.20 1.13 1.11 1.06 3 3 3 3 1 1 3 3 3 1 1 1 1 3 3 1 3 3 1 1 3 3 1 3 D:x2-y2 D:x2-y2 D:z2 D:z2 P:y P:y D:z2 D:z2 D:z2 P:x P:z P:x P:z D:yz D:x2-y2 P:y D:yz D:x2-y2 P:y P:y D:z2 D:yz P:y D:x2-y2 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 3 5 8 6 45 43 7 9 11 45 46 43 48 5 8 49 6 6 47 48 13 8 46 13 W W W W O O W W W O O O O W W O W W O O W W O W -1.952 0.00 694 A 8.35 6.68 6.62 6.54 3.25 2.90 2.88 2.78 2.71 2.71 2.68 2.45 2.24 2.07 1.91 1.91 1.88 1.75 1.64 1.62 1.61 1.59 1.35 1.13 3 3 3 3 3 1 3 1 1 3 1 3 3 3 3 3 3 1 1 3 1 1 3 3 D:z2 D:z2 D:z2 D:z2 D:x2-y2 P:y D:x2-y2 P:y P:z D:x2-y2 P:z D:x2-y2 D:x2-y2 D:yz D:z2 D:x2-y2 D:z2 P:z P:z D:yz P:x P:x D:z2 D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 11 7 9 13 13 49 4 47 53 9 51 2 11 7 10 7 12 49 47 9 51 53 8 6 W W W W W O W O O W O W W W W W W O O W O O W W -1.817 0.00 695 A 5.44 5.08 4.92 4.01 3.55 3.41 3.25 3.24 3.21 2.96 2.93 2.88 2.73 2.48 2.39 2.37 2.27 2.26 2.25 2.11 2.00 1.87 1.63 1.59 1.56 1.40 1.08 1.05 3 3 3 3 3 1 1 1 1 3 3 3 3 3 1 1 1 3 1 3 3 3 3 3 3 3 3 3 D:xz D:xy D:xz D:xy D:yz P:x P:x P:x P:x D:xy D:xy D:yz D:xz D:xy P:y P:y P:y D:xy P:y D:x2-y2 D:xz D:xy D:yz D:x2-y2 D:xy D:yz D:z2 D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 7 8 9 6 12 49 48 47 46 11 13 11 8 12 51 53 52 9 50 6 6 7 10 10 10 13 10 13 W W W W W O O O O W W W W W O O O W O W W W W W W W W W -1.810 0.00 696 A 5.85 5.39 4.62 4.05 3.84 3.78 3.76 3.60 3.53 3.50 3.09 2.90 2.12 2.12 2.04 1.95 1.89 1.64 1.46 1.45 1.44 1.30 1.27 1.21 1.08 3 3 3 3 1 1 3 1 1 3 3 3 3 3 3 3 3 3 1 1 3 1 1 3 3 D:yz D:xz D:yz D:z2 P:z P:z D:xz P:z P:z D:xz D:yz D:xz D:yz D:xy D:z2 D:yz D:xy D:xy P:y P:y D:yz P:y P:y D:xy D:xy -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 4 3 3 5 43 44 2 42 45 4 2 5 12 11 2 5 13 12 52 51 11 53 50 5 10 W W W W O O W O O W W W W W W W W W O O W O O W W -1.682 0.00 697 A 8.99 7.88 5.61 4.28 3.48 2.68 2.51 2.50 2.47 2.46 1.86 1.59 1.47 1.44 1.38 1.25 1.11 1.07 1.07 1.05 1.00 3 3 3 3 3 3 3 3 3 3 1 3 1 1 3 1 1 1 3 3 3 D:z2 D:z2 D:x2-y2 D:x2-y2 D:x2-y2 D:xy D:x2-y2 D:xy D:x2-y2 D:x2-y2 P:x D:xz P:z P:z D:xz P:z P:x P:y D:xz D:xz D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 2 4 12 13 10 2 11 4 6 7 34 10 40 35 11 25 35 41 13 12 4 W W W W W W W W W W O W O O W O O O W W W -1.678 0.00 698 A 8.87 8.17 5.18 4.17 3.28 3.11 3.00 2.83 2.59 2.31 2.00 1.80 1.67 1.62 1.44 1.38 1.34 1.15 1.10 1.09 1.08 1.07 1.01 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 3 3 1 1 1 1 1 D:z2 D:z2 D:x2-y2 D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:xy D:yz D:x2-y2 D:yz D:x2-y2 P:y D:z2 P:z D:xz D:z2 D:yz P:y P:y P:x P:y P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 5 3 8 9 3 6 11 5 6 7 8 10 38 8 39 13 6 11 39 36 39 28 29 W W W W W W W W W W W W O W O W W W O O O O O -1.667 0.00 699 A 5.56 5.34 3.72 3.50 3.43 3.05 2.86 2.80 2.74 2.48 2.25 2.01 1.97 1.88 1.77 1.70 1.59 1.50 1.24 1.22 1.15 1.10 1.10 1.05 1.04 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 1 3 1 1 1 3 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:z2 D:z2 D:yz D:yz D:xz D:z2 D:z2 D:xz D:x2-y2 D:z2 D:z2 D:x2-y2 P:z P:z P:y D:xz P:y P:x P:z D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 7 9 10 6 8 12 13 11 7 9 12 12 10 10 13 9 7 11 33 30 32 11 31 31 32 13 W W W W W W W W W W W W W W W W W W O O O W O O O W -1.227 0.00 700 A 2.76 2.57 2.47 2.31 2.28 2.22 2.15 1.98 1.92 1.90 1.78 1.77 1.75 1.70 1.68 1.60 1.57 1.52 1.41 1.40 1.27 1.24 1.20 1.12 1.10 1.04 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 D:xy D:xz D:xz D:yz D:z2 S D:xy D:x2-y2 D:x2-y2 D:yz D:xy D:yz D:x2-y2 D:xy D:xz D:xz D:yz D:z2 D:xy D:yz D:yz D:xz D:z2 D:xz D:x2-y2 D:z2 D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -15.778 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 2.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 3 12 11 8 5 1 4 10 7 9 2 7 9 5 13 10 6 2 13 4 11 2 6 7 13 8 12 W W W W W P W W W W W W W W W W W W W W W W W W W W W -1.129 0.00 701 A 9.40 8.85 8.75 8.29 2.32 2.15 1.58 1.56 1.52 1.51 1.46 1.45 1.33 1.30 1.26 1.21 1.20 1.10 1.05 1.04 1.01 3 3 3 3 3 3 3 1 1 3 1 1 3 1 1 3 1 1 3 3 1 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:z2 D:z2 P:x P:y D:z2 P:y P:x D:z2 P:x P:x D:z2 P:y P:y D:z2 D:x2-y2 P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 3 4 2 5 8 6 7 42 43 9 45 44 10 43 45 13 42 44 11 8 48 W W W W W W W O O W O O W O O W O O W W O -1.125 0.00 702 A 6.42 5.49 5.14 4.56 4.48 4.29 4.19 3.96 2.17 1.95 1.87 1.70 1.65 1.46 1.39 1.37 1.32 1.20 1.16 1.14 1.12 1.11 1.10 1.10 1.04 1.04 3 3 3 3 3 3 3 3 3 3 3 1 1 1 1 3 3 3 1 3 3 1 1 3 1 3 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:x2-y2 P:x P:x P:y P:y D:yz D:x2-y2 D:yz P:z D:x2-y2 D:x2-y2 P:z P:x D:x2-y2 P:x D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 12 10 11 8 13 6 7 9 10 12 13 50 52 47 49 6 11 8 46 7 9 48 53 6 51 8 W W W W W W W W W W W O O O O W W W O W W O O W O W -1.026 0.00 703 A 6.04 5.22 4.97 3.76 3.34 3.11 2.87 2.73 2.50 2.35 2.18 2.07 2.06 2.02 1.86 1.79 1.78 1.76 1.57 1.37 1.30 1.24 1.02 3 3 3 3 1 3 3 3 3 1 1 3 3 1 3 3 3 1 1 3 1 1 3 D:xy D:yz D:xz D:xz P:y D:xz D:xz D:yz D:xy P:y P:z 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1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 8 6 4 3 48 10 3 13 8 46 6 4 43 13 29 44 3 26 24 19 6 22 10 20 5 W W W W O W W W W O W W O W O O W O O O W O W O W -1.008 0.00 705 A 7.42 6.37 6.12 3.86 3.56 3.00 2.72 2.68 2.66 2.41 2.28 2.21 1.83 1.73 1.62 1.30 1.29 1.25 1.22 1.18 1.11 1.09 1.06 3 3 3 3 3 3 1 1 3 1 1 1 1 3 1 3 3 3 1 3 3 3 3 D:xz D:yz D:xy D:xz D:yz D:xz P:y P:x D:xy P:z P:y P:x P:z D:yz P:x D:yz D:x2-y2 D:xz P:y D:yz D:xz D:xy D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 9 2 11 2 11 7 51 49 9 42 27 25 18 4 47 12 12 6 53 5 13 13 7 W W W W W W O O W O O O O W O W W W O W W W W -0.911 0.00 706 A 10.04 9.06 8.42 7.18 2.39 1.93 1.72 1.69 1.65 1.51 1.45 1.45 1.29 1.29 1.23 1.23 1.22 1.19 1.19 1.15 1.13 1.10 1.07 1.01 3 3 3 3 3 3 3 3 3 1 1 1 3 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1.85 1.82 1.75 1.57 1.52 1.23 1.19 1.17 1.16 1.14 1.08 1.07 1.02 1.02 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 3 3 3 3 3 3 1 3 1 D:xy D:xz D:z2 D:yz D:xz D:z2 D:z2 D:xy D:xy D:z2 D:xy D:xy D:x2-y2 D:z2 P:z D:yz P:z D:x2-y2 D:yz D:yz D:xy D:x2-y2 D:x2-y2 D:z2 P:x D:x2-y2 P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 12 5 7 2 2 9 11 6 11 12 8 9 7 13 21 5 18 10 3 4 7 11 13 10 36 9 47 W W W W W W W W W W W W W W O W O W W W W W W W O W O -0.413 0.00 712 A 2.78 2.66 2.62 2.33 2.28 2.21 2.19 2.13 2.12 1.98 1.71 1.69 1.54 1.46 1.45 1.33 1.32 1.31 1.20 1.19 1.16 1.07 1.06 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 D:xz D:xy D:yz D:yz D:yz D:z2 D:xy D:xz D:xy D:xz D:yz D:xz D:xz D:xy D:x2-y2 D:xy D:z2 D:xy D:xy S D:xy 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H H H H H H H H H H H H H W H H H H H H W W H H W H H H H H H H H H H W W C H W W W H W C H C 0.728 0.00 720 A 14.43 11.31 10.78 8.43 6.72 5.72 3.94 2.68 2.55 2.40 2.38 -2.31 1.97 1.88 1.82 1.69 1.61 1.59 1.46 1.40 1.39 1.36 1.34 1.34 1.32 1.31 1.31 -1.18 1.13 -1.12 1.11 -1.08 1.04 -1.02 1.01 1.01 7 7 7 6 6 6 7 2 7 2 2 3 2 2 1 1 6 2 2 2 1 2 1 1 1 6 2 2 2 2 2 6 1 3 2 2 S S S S S S S S S S S P:z S S S S S S S S S S S P:x S S S S S S S S S S S S 1.678 1.678 1.678 -6.463 -6.463 -6.463 1.678 3.073 1.678 3.073 3.073 2.910 3.073 3.073 -6.581 -6.581 -6.463 3.073 3.073 3.073 -6.581 3.073 -6.581 -5.048 -6.581 -6.463 3.073 3.073 3.073 3.073 3.073 -6.463 -6.581 11.266 3.073 3.073 0.00 0.00 0.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 2.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 1.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 0.00 0.00 8 11 9 8 9 11 10 83 7 87 71 1 88 86 83 71 7 93 95 94 87 99 88 61 86 10 69 84 74 77 103 4 74 61 85 79 W W W W W W W H W H H P H H H H W H H H H H H C H W H H H H H W H C H H 0.796 0.00 721 A 19.41 14.67 10.79 8.61 -6.81 6.40 5.43 4.94 4.19 4.09 2.97 2.87 2.37 2.33 2.19 2.05 1.93 1.88 -1.86 1.74 1.62 1.54 1.40 1.33 1.25 1.15 1.07 1.02 7 7 6 6 3 7 7 7 6 7 6 7 6 6 2 2 7 2 2 6 7 2 1 2 6 1 1 2 S S S S P:z S S S S S S S S S S S S S P:z S S S S S S S S S 1.678 1.678 -6.463 -6.463 2.910 1.678 1.678 1.678 -6.463 1.678 -6.463 1.678 -6.463 -6.463 3.073 3.073 1.678 3.073 -5.658 -6.463 1.678 3.073 -6.581 3.073 -6.463 -6.581 -6.581 3.073 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 2.00 0.00 2.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.00 2.00 0.00 0.00 1.00 0.00 2.00 1.00 1.00 0.00 7 13 7 13 1 6 9 12 6 11 9 2 11 12 80 72 10 97 1 2 5 98 97 85 10 80 72 95 W W W W P W W W W W W W W W H H W H P W W H H H W H H H 0.918 0.00 722 A 12.36 8.30 6.31 5.17 4.09 3.85 3.81 3.76 3.50 -3.33 2.89 2.54 2.47 2.40 2.37 2.23 1.96 1.90 1.88 1.86 1.81 1.78 1.76 1.59 1.44 1.44 1.41 -1.35 -1.27 -1.21 1.15 -1.10 1.10 1.05 -1.01 7 6 7 6 7 7 2 6 7 3 7 2 6 6 2 2 2 2 1 1 1 7 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S S S S P:y S P:x S P:x 1.678 -6.463 1.678 1.678 1.678 3.073 3.073 -6.463 1.678 -6.463 -6.463 1.678 3.073 5.519 -6.581 3.073 1.678 -6.581 2.910 -6.463 -4.382 3.073 3.073 3.073 5.519 3.073 -6.463 -6.581 -6.581 5.519 -6.581 5.519 3.073 2.910 0.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 2.00 2.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 2.00 0.80 0.00 0.00 0.00 0.00 0.00 2.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 2 2 8 10 12 89 74 5 5 3 8 3 82 58 89 76 6 74 1 10 2 92 85 73 63 86 12 82 76 62 73 57 103 1 W W W W W H H W W W W W H C H H W H P W W H H H C H W H H C H C H P 1.064 0.00 724 A 7.12 5.98 2.94 2.83 2.79 2.67 2.54 2.45 2.41 2.16 2.01 1.98 -1.84 1.67 1.54 1.51 1.51 1.48 1.44 1.43 1.32 1.32 1.30 1.25 1.15 1.14 1.12 1.11 1.04 6 7 7 3 3 6 7 3 3 2 3 2 2 6 3 3 1 2 7 6 2 3 2 6 7 3 6 6 7 S S S D:yz D:yz S S D:xz D:xy S D:xz S S S D:xy D:yz S S S S S D:xz S S S D:yz S S S -6.463 1.678 1.678 -4.382 -4.382 -6.463 1.678 -4.382 -4.382 3.073 -4.382 3.073 3.073 -6.463 -4.382 -4.382 -6.581 3.073 1.678 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P H C C 1.189 0.00 730 A 4.97 4.91 4.41 3.98 3.23 2.09 1.88 1.83 1.76 1.74 1.69 1.68 1.68 1.67 1.56 1.51 1.45 1.44 1.39 1.37 1.34 1.32 1.26 1.24 1.21 1.07 1.02 1.01 3 3 3 3 3 7 1 6 3 3 3 7 3 3 1 5 1 1 5 1 3 1 6 5 3 5 3 3 D:yz D:xz D:xz D:yz D:yz S P:z S D:x2-y2 D:x2-y2 D:xz S D:xy D:z2 P:z P:z P:z P:z P:z P:z D:xz P:z S P:z D:yz P:z D:xz D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 1.678 -9.955 -6.463 -4.382 -4.382 -4.382 1.678 -4.382 -4.382 -9.955 0.094 -9.955 -9.955 0.094 -9.955 -4.382 -9.955 -6.463 0.094 -4.382 0.094 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.00 1.33 2.00 0.80 0.80 0.80 0.00 0.80 0.80 1.33 0.00 1.33 1.33 0.00 1.33 0.80 1.33 2.00 0.00 0.80 0.00 0.80 0.80 9 12 10 7 10 9 49 9 12 11 13 10 3 7 47 9 50 52 7 27 9 24 10 12 13 10 2 7 W W W W W W O W W W W W W W O W O O W O W O W W W W W W 1.209 0.00 731 A 6.39 5.18 3.87 3.06 3.05 2.72 2.70 2.63 2.61 2.38 2.17 1.93 1.86 1.67 1.66 1.64 1.57 1.55 1.39 1.38 1.34 1.32 1.24 1.21 1.21 1.18 1.14 1.14 1.08 1.04 3 7 6 3 7 3 6 3 3 7 1 6 3 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3.60 3.53 3.38 3.30 2.98 2.57 -2.52 2.48 2.40 2.25 -2.14 2.12 -1.78 1.74 1.67 1.65 1.59 1.57 1.43 1.42 1.41 -1.40 1.38 1.36 1.34 -1.32 1.27 1.26 1.23 1.22 1.20 -1.09 1.07 -1.07 1.01 7 6 3 2 2 1 6 1 2 2 1 1 2 1 7 1 2 2 2 1 1 1 1 2 2 1 1 3 2 2 2 3 3 6 2 1 1 2 1 2 1 S S S S S P:z S P:x S S P:y P:y P:y P:x S S P:y S P:y S S S S S S S P:y S S S S S D:xz S S P:y P:z P:z P:x S P:z 1.678 -6.463 15.427 -21.259 3.073 -5.048 -6.463 -5.048 3.073 3.073 -5.048 -5.048 5.519 -5.048 1.678 -6.581 5.519 3.073 5.519 -6.581 -6.581 -6.581 -6.581 3.073 3.073 -6.581 -5.048 15.427 3.073 3.073 -21.259 15.427 -4.382 -6.463 -21.259 -5.048 -5.048 5.519 -5.048 3.073 -5.048 0.00 2.00 0.00 2.00 0.00 0.67 2.00 0.67 0.00 0.00 0.67 0.67 0.00 0.67 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 2.00 0.00 0.80 2.00 2.00 0.67 0.67 0.00 0.67 0.00 0.67 6 6 54 54 79 58 9 57 69 85 58 59 63 60 9 74 62 74 61 86 82 79 85 83 82 69 62 56 80 86 56 55 11 5 55 68 59 59 65 84 63 W W N N H C W C H H C C C C W H C H C H H H H H H H C N H H N N W W N C C C C H C 1.432 0.00 736 A 5.79 5.72 5.13 4.65 4.39 4.19 3.79 3.32 3.08 2.83 2.58 -2.54 2.52 2.45 2.45 2.41 2.40 -2.37 2.18 2.16 2.14 2.08 1.75 1.75 1.74 1.71 -1.69 1.50 -1.50 1.48 1.47 -1.45 1.43 1.42 1.41 1.40 1.38 1.33 1.26 1.24 1.22 1.19 -1.18 1.13 1.11 1.07 1.03 1.02 6 6 7 6 7 7 2 1 2 1 6 2 7 2 1 1 1 2 7 1 6 2 1 2 6 2 2 1 2 2 6 2 7 1 3 1 2 1 1 2 1 2 2 1 2 7 2 1 S S S S S S S S S S S P:z S S S S S P:z S S S S S S S S P:y S P:z S S P:z S S D:xy P:z S S S S P:z S P:z S S S S P:x -6.463 -6.463 1.678 -6.463 1.678 1.678 3.073 -6.581 3.073 -6.581 -6.463 5.519 1.678 3.073 -6.581 -6.581 -6.581 5.519 1.678 -6.581 -6.463 3.073 -6.581 3.073 -6.463 3.073 5.519 -6.581 5.519 3.073 -6.463 5.519 1.678 -6.581 -4.382 -5.048 3.073 -6.581 -6.581 3.073 -5.048 3.073 5.519 -6.581 3.073 1.678 3.073 -5.048 2.00 2.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 1.00 2.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 2.00 0.00 1.00 0.00 2.00 0.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 1.00 0.80 0.67 0.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 0.00 0.67 2 11 11 9 2 9 92 71 71 92 5 64 5 83 75 83 87 62 3 69 3 87 74 75 12 69 62 100 67 100 4 61 4 93 2 60 82 82 99 74 57 93 60 103 103 12 97 57 W W W W W W H H H H W C W H H H H C W H W H H H W H C H C H W C W H W C H H H H C H C H H W H C 1.449 0.00 737 A 5.14 5.01 5.01 -5.00 3.79 -3.26 3.16 3.11 3.10 2.89 2.88 2.69 2.66 2.62 2.59 2.45 2.42 -2.35 2.31 2.23 2.22 2.18 2.17 2.17 -2.16 2.12 -1.96 1.95 -1.94 1.93 1.90 1.84 1.79 1.60 1.59 1.57 1.55 1.47 1.46 1.43 1.41 -1.38 1.37 1.35 1.30 1.29 1.29 1.24 1.15 1.14 1.13 1.10 -1.10 -1.10 -1.03 1.03 -1.02 2 2 1 3 1 2 1 2 2 1 6 2 6 2 1 2 1 2 2 2 6 2 6 2 2 1 2 2 2 1 1 7 1 7 1 7 1 6 1 2 2 2 6 1 2 2 1 1 1 1 1 1 2 2 3 2 2 S S P:z S P:y P:y S S S P:x S S S S S S P:y P:x S S S S S P:z P:y S P:y S P:x S P:x S P:x S S S S S P:y S S P:x S S P:x S S P:z S S S S P:y P:x S S P:x 3.073 -21.259 -5.048 15.427 -5.048 5.519 -6.581 3.073 3.073 -5.048 -6.463 3.073 -6.463 3.073 -6.581 3.073 -5.048 5.519 3.073 3.073 -6.463 3.073 -6.463 5.519 5.519 -6.581 5.519 3.073 5.519 -6.581 -5.048 1.678 -5.048 1.678 -6.581 1.678 -6.581 -6.463 -5.048 3.073 3.073 5.519 -6.463 -6.581 5.519 3.073 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 5.519 5.519 15.427 3.073 5.519 0.00 2.00 0.67 0.00 0.67 0.00 1.00 0.00 0.00 0.67 2.00 0.00 2.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 2.00 0.00 2.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.67 0.00 0.67 0.00 1.00 0.00 1.00 2.00 0.67 0.00 0.00 0.00 2.00 1.00 0.00 0.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 74 56 66 56 67 63 74 82 89 66 4 98 3 86 89 92 64 58 93 94 10 85 7 66 61 82 62 99 59 85 65 3 67 7 92 4 86 8 68 91 103 57 5 73 65 73 100 63 98 99 91 76 64 67 55 72 68 H N C N C C H H H C W H W H H H C C H H W H W C C H C H C H C W C W H W H W C H H C W H C H H C H H H H C C N H C 1.506 0.00 738 A 5.63 5.29 4.89 4.74 4.61 4.15 3.62 3.39 3.38 -3.32 3.21 3.20 3.18 3.11 3.05 2.87 -2.84 2.80 2.71 2.58 -2.55 2.52 2.47 2.46 -2.39 2.34 2.30 2.03 -2.03 2.01 -2.01 1.94 1.94 1.91 1.88 1.62 -1.58 1.48 -1.29 1.29 1.25 -1.25 1.22 1.19 1.19 1.16 1.12 1.03 -1.00 2 1 2 2 2 6 1 2 2 3 1 2 2 6 6 7 3 2 1 1 2 1 7 1 2 1 2 2 2 1 2 7 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 2 2 S P:z S S S S P:x S S S S S S S S S S S S S P:x S S S P:z P:y S S P:x P:x P:y S P:y S S S P:z S P:z S P:y P:y P:z P:z S P:y P:x S P:x 3.073 -5.048 3.073 3.073 3.073 -6.463 -5.048 3.073 3.073 15.427 -6.581 -21.259 3.073 -6.463 -6.463 1.678 15.427 -21.259 -6.581 -6.581 5.519 -6.581 1.678 -6.581 5.519 -5.048 3.073 3.073 5.519 -5.048 5.519 1.678 -5.048 -6.581 -6.581 3.073 5.519 -6.581 5.519 -6.581 -5.048 5.519 -5.048 -5.048 -6.581 5.519 -5.048 3.073 5.519 0.00 0.67 0.00 0.00 0.00 2.00 0.67 0.00 0.00 0.00 1.00 2.00 0.00 2.00 2.00 0.00 0.00 2.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 0.67 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 0.67 0.67 1.00 0.00 0.67 0.00 0.00 83 63 76 89 87 7 60 71 102 55 83 55 97 10 4 7 54 54 76 89 58 97 4 87 64 64 73 103 59 61 66 10 59 71 102 95 61 92 62 73 62 65 57 60 95 64 62 92 60 H C H H H W C H H N H N H W W W N N H H C H W H C C H H C C C W C H H H C H C H C C C C H C C H C 1.522 0.00 739 A 8.60 6.90 6.68 5.23 5.22 5.10 4.99 4.46 4.10 3.97 3.72 3.64 3.39 -3.34 3.33 3.30 3.22 2.95 2.95 -2.93 -2.82 2.73 -2.65 2.61 2.58 2.52 2.50 2.44 2.31 2.28 -2.26 -2.21 1.84 1.84 -1.74 1.66 1.63 -1.63 1.58 1.54 1.52 1.49 1.46 -1.42 -1.41 -1.35 -1.31 -1.29 1.29 -1.18 1.08 1.06 1.06 1.05 6 7 2 1 2 2 2 1 2 6 2 1 7 2 1 2 1 1 1 2 2 2 2 1 2 1 1 2 2 2 2 2 6 1 2 1 1 2 1 1 2 2 1 2 2 2 2 2 6 2 7 2 2 1 S S S S S S S S S S S S S P:z S S S S S P:z P:z S P:z S S S S S S S P:z P:z S S P:z S S P:z S P:z S S S P:x P:x P:z P:y P:z S P:z S S S S -6.463 1.678 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.463 3.073 -6.581 1.678 5.519 -6.581 3.073 -6.581 -6.581 -6.581 5.519 5.519 3.073 5.519 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 5.519 5.519 -6.463 -6.581 5.519 -6.581 -6.581 5.519 -6.581 -5.048 3.073 3.073 -6.581 5.519 5.519 5.519 5.519 5.519 -6.463 5.519 1.678 3.073 3.073 -6.581 2.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 1.00 1.00 0.00 1.00 0.67 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 8 8 80 80 69 98 99 99 75 7 88 69 7 64 88 79 75 93 98 65 61 93 68 79 72 72 83 83 71 102 59 67 12 71 60 92 85 62 102 58 85 94 103 60 63 66 57 57 10 63 12 103 97 94 W W H H H H H H H W H H W C H H H H H C C H C H H H H H H H C C W H C H H C H C H H H C C C C C W C W H H H 1.576 0.00 740 A 11.48 9.93 9.59 9.22 -6.44 -6.11 5.92 5.61 5.42 4.18 4.09 3.32 -3.30 3.12 2.99 2.88 -2.78 2.65 2.60 2.59 2.50 2.48 2.33 -2.25 2.21 -2.10 2.09 -1.90 -1.90 1.65 1.64 -1.62 1.59 1.58 1.55 1.47 1.45 -1.45 1.43 1.42 1.42 1.40 1.40 -1.32 1.29 1.20 -1.12 -1.10 1.08 1.07 1.06 1.02 2 2 1 1 2 2 2 2 1 2 1 1 2 2 1 2 2 1 2 2 1 1 1 2 6 2 1 2 2 2 2 2 2 1 7 2 1 3 7 2 2 6 1 2 1 2 2 2 1 1 1 1 S S S S P:y P:y S S S S S S P:z S S S P:y S S S S P:y S P:y S P:y S P:z P:z S S P:y S P:z S S S S S S S S P:z P:z S S P:x P:x S S P:x P:y 3.073 3.073 -6.581 -6.581 5.519 5.519 3.073 3.073 -6.581 3.073 -6.581 -6.581 5.519 3.073 -6.581 3.073 5.519 -6.581 3.073 3.073 -6.581 -5.048 -6.581 5.519 -6.463 5.519 -6.581 5.519 5.519 3.073 3.073 5.519 3.073 -5.048 1.678 3.073 -6.581 15.427 1.678 -21.259 3.073 -6.463 -5.048 5.519 -6.581 3.073 5.519 5.519 -6.581 -6.581 -5.048 -5.048 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 1.00 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 2.00 0.00 2.00 0.67 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 0.67 102 94 102 94 65 66 98 75 98 79 75 73 68 99 99 73 68 79 88 100 89 67 97 67 6 60 100 65 59 89 87 57 91 58 10 69 88 55 6 55 92 10 67 57 69 97 58 59 76 95 57 62 H H H H C C H H H H H H C H H H C H H H H C H C W C H C C H H C H C W H H N W N H W C C H H C C H H C C 1.622 0.00 741 A 10.03 7.51 6.02 5.41 3.39 3.39 3.17 -3.00 2.95 2.89 2.83 2.57 2.36 2.33 -2.25 2.21 2.14 -2.12 -2.11 2.08 -1.96 1.92 1.90 1.88 1.84 1.75 -1.67 1.64 1.58 1.57 1.57 1.56 1.54 1.53 1.49 1.42 1.39 -1.31 1.31 1.28 1.14 1.09 -1.09 1.08 1.04 1.03 1.01 -1.01 2 1 2 1 2 2 1 2 2 6 2 2 1 1 3 2 7 2 3 2 2 1 6 6 1 6 3 2 7 1 2 6 7 1 7 1 1 2 1 1 1 7 3 1 2 6 7 7 S S S P:y S S S P:y S S S S S S S S S P:y S S P:y P:y S S S S S S S S S S S S S P:x S P:x P:x P:z P:z S S S P:x S S S 3.073 -6.581 3.073 -5.048 3.073 3.073 -6.581 5.519 3.073 -6.463 3.073 3.073 -6.581 -6.581 15.427 -21.259 1.678 5.519 15.427 -21.259 5.519 -5.048 -6.463 -6.463 -6.581 -6.463 15.427 -21.259 1.678 -6.581 3.073 -6.463 1.678 -6.581 1.678 -5.048 -6.581 5.519 -5.048 -5.048 -5.048 1.678 11.266 -6.581 5.519 -6.463 1.678 1.678 0.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 1.00 1.00 0.00 2.00 0.00 0.00 0.00 2.00 0.00 0.67 2.00 2.00 1.00 2.00 0.00 2.00 0.00 1.00 0.00 2.00 0.00 1.00 0.00 0.67 1.00 0.00 0.67 0.67 0.67 0.00 0.00 1.00 0.00 2.00 0.00 0.00 86 86 95 64 94 82 95 61 74 6 91 75 74 82 55 55 6 63 56 56 62 68 10 7 71 8 54 54 8 94 93 4 7 83 10 61 91 66 57 67 62 9 65 75 61 9 13 3 H H H C H H H C H W H H H H N N W C N N C C W W H W N N W H H W W H W C H C C C C W C H C W W W