AMS 2021.106 r99350 2021-12-03 2022-06-24T22:24:45.000 GEOMETRY OPTIMIZATION DFT B3LYP == Not Default == 4430.644660 AuxInfo=1/0/N:8,30,31,9;50,69,70,51;1;2;3;4;5;6;7;12;13;14;15;16;18;19;20;21;22;23;24;25;26;27;28;29;36;37;38;39;40;41;44;45;46;47;48;49;54;55;56;57;59;60;61;62;63;64;65;66;67;68;75;76;77;78;10;11;17;32;33;34;35;42;43;52;53;58;71;72;73;74;79;80/E:2*(1,2,3);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:2*1.1,2.1,3.1,4.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:80OOO1O1OOOO1Se3WWOOO1OOWOOOO1O1O1O1OOOOOO1O1WWWWOOO1O1OOWWOO1O1OOOO1Se3WWOO1OOWOO1O1O1O1OOOOOO1O1WWWWO1O1OOWW/rB:;;;;;;;s8;s1s4s5s6s7;s2s3s5;;s11;;s11;;s6s12s14s15s16;;;;;;;;;;;;;s9;s9;s16s18s23s25s27;s19s24s26s28s29;s13s20s21s25;s2s20s22s26;;;;;s34;s35;s27s29s36s38s40;s7s28s37s39s41;;;;;;;;s50;s1s46s47s48s49;s44s45s47;s53;;s53;;s12s48s55s56s57;;;;;;;;;;;s51;s51;s18s57s62s64s66;s19s63s65s67s68;s54s59s60s64;s44s59s61s65;;;s73;s74;s36s66s68s75s77;s37s49s67s76s78;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 2297.18056968 6955.98977898 Water DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms O -2.527063679243264 -0.573283947000865 1.838709838986201 adf.R=1.517 O 0.08165515946296087 -5.112050821451525 0.786101438941494 adf.R=1.517 O -2.001320128096004 -6.63485461040589 -0.4830566641933867 adf.R=1.517 O -4.008122075632426 -2.713531729490912 2.926960641525126 adf.R=1.517 O -2.47315798737969 -4.323883264146705 1.145287760492188 adf.R=1.517 O -3.733114245247698 -2.230448471145997 0.1212687853953475 adf.R=1.517 O -1.107044694650304 -2.606895091221467 2.807273715047761 adf.R=1.517 O -1.171495731313321 -2.510770828574605 -0.1444115141063729 adf.R=1.517 Se 0.2199382770241744 -1.529046990101151 -0.1744593166851787 adf.R=1.908 W -2.748665301068224 -2.504828093435084 1.782020121697816 adf.R=1.992 W -1.464219262196243 -5.009501506113398 -0.3690623037999869 adf.R=1.992 O -2.829537555812022 -0.2444574475702306 -1.424611164985324 adf.R=1.517 O -0.1565001188826863 -4.853146590158271 -1.783301019374171 adf.R=1.517 O -4.522884830642916 -2.153920973390153 -2.626696188426324 adf.R=1.517 O -2.719131315533339 -4.056479846147123 -1.508461836948233 adf.R=1.517 O -1.647003657543914 -2.019892942081691 -3.018219199851397 adf.R=1.517 W -3.072502305916344 -2.152777232387912 -1.711782754015547 adf.R=1.992 O -0.358375402674575 0.306956693869697 -3.142117531241707 adf.R=1.517 O 2.885439081917836 0.2663272531311697 1.303407692255505 adf.R=1.517 O 2.17632644574782 -4.644646699654611 -0.6697363849293543 adf.R=1.517 O 2.103579947735863 -5.718888796720067 -3.336043422792105 adf.R=1.517 O 2.570289806289761 -6.226260113472986 1.699181772377331 adf.R=1.517 O -0.3764685905408475 -1.228691279727387 -5.508537319796989 adf.R=1.517 O 5.137270397151818 -1.290529982824042 1.984536484422983 adf.R=1.517 O 0.6417881603732211 -3.30652568354876 -3.8443664136145 adf.R=1.517 O 3.433317680841159 -3.50659538527796 1.428382475418916 adf.R=1.517 O 1.897074841428853 -0.9741303178768177 -3.791823486160706 adf.R=1.517 O 2.537203543205513 -1.670029357417348 3.114377675571582 adf.R=1.517 O 3.642111161436222 -1.547170332947929 -0.4934831984166618 adf.R=1.517 O 0.9570700630915312 -2.035803507326648 -1.623806621805526 adf.R=1.517 O 1.199078991472923 -2.298897132645144 0.9871719793699888 adf.R=1.517 W 0.01085096407055371 -1.464759006257797 -3.85477402123386 adf.R=1.992 W 3.53352919757284 -1.562353174657287 1.441577404337204 adf.R=1.992 W 1.570052205460728 -4.332435417761594 -2.477940366974532 adf.R=1.992 W 1.915035981723174 -4.707475433764287 1.244010156084104 adf.R=1.992 O 2.604478387583213 0.5717662637448682 -1.727812542408798 adf.R=1.517 O 0.2250591682288027 -0.3273088161746402 3.152423707394131 adf.R=1.517 O 4.665840359114604 -0.7780272474051941 -3.101613640281218 adf.R=1.517 O 0.6097242025068458 -2.300804771246989 5.131269634858667 adf.R=1.517 O 3.051195458938277 -3.091181287345377 -2.694246185825141 adf.R=1.517 O 1.269883710429751 -3.989343199480918 2.932011845069967 adf.R=1.517 W 3.182964956974965 -1.181246503995246 -2.340579463428977 adf.R=1.992 W 0.6852522095165521 -2.197916537967016 3.421185722245707 adf.R=1.992 O -1.319332498089103 4.627845252724742 1.897392082516181 adf.R=1.517 O -3.783019878715741 5.751814403326743 0.9302222122120548 adf.R=1.517 O -4.509908562951449 0.7749702652039762 3.324987437424374 adf.R=1.517 O -3.541123223269479 3.100786291168911 1.992418545627785 adf.R=1.517 O -4.200557004838814 1.019290293147445 0.492053468857867 adf.R=1.517 O -1.69908656747831 1.509077152945925 3.276892837194632 adf.R=1.517 O -1.827931280147403 2.052876817122988 0.3762859235882414 adf.R=1.517 Se -0.2199382770241743 1.529046990101149 0.1744593166851799 adf.R=1.908 W -3.279141874785003 1.183132089465023 2.202804451830368 adf.R=1.992 W -2.811465212188022 4.356773398979451 0.6995993726602903 adf.R=1.992 O -1.557487776434751 4.886749484017997 -0.6720103757994812 adf.R=1.517 O -5.024671317961928 1.334581021304734 -2.228669392527074 adf.R=1.517 O -3.787096551423132 3.368189709168491 -0.6613310518126366 adf.R=1.517 O -2.239045530371913 2.096079302085702 -2.548600077704529 adf.R=1.517 W -3.602978879633127 1.5351829505122 -1.290998423883004 adf.R=1.992 O 0.7753387881957585 5.095249374521662 0.441554258645334 adf.R=1.517 O 0.3218801971161097 6.667780217012565 -1.922764546386671 adf.R=1.517 O 0.7885900556700263 6.160408900259648 3.112460648782773 adf.R=1.517 O -0.8782550778598791 2.259810714967504 -5.110510523897736 adf.R=1.517 O 4.635483909832793 2.197972011870855 2.382563280322233 adf.R=1.517 O -0.4261770755165756 4.118143871766858 -2.997235628478905 adf.R=1.517 O 2.365352444951371 3.918074170037654 2.275513260554513 adf.R=1.517 O 1.429632081837733 2.27560844641662 -3.421038802698194 adf.R=1.517 O 2.069760783614399 1.579709406876089 3.485162359034099 adf.R=1.517 O 3.050069288608225 2.568801911219467 -0.02386407626979296 adf.R=1.517 O 0.300634514257442 2.527844138370944 -1.103109184110925 adf.R=1.517 O 0.5426434426388317 2.264750513052456 1.507869417064595 adf.R=1.517 W -0.5196256096462228 2.223201176642308 -3.433989691101306 adf.R=1.992 W 3.003052623856064 2.125607008242826 1.86236173446977 adf.R=1.992 W 0.2228062554689578 5.033839487331253 -1.409278690514257 adf.R=1.992 W 0.5677900317314032 4.658799471328569 2.312671832544382 adf.R=1.992 O 4.164053871795574 2.710474747289698 -2.703586844381973 adf.R=1.517 O 0.1079377151878207 1.187697223447911 5.529296430757927 adf.R=1.517 O 1.983230223048491 4.333488267970239 -1.84711540068954 adf.R=1.517 O 0.2019184745399613 3.435326355834696 3.779142630205571 adf.R=1.517 W 2.652488383258188 2.506713678904876 -1.919795133296429 adf.R=1.992 W 0.1547756357997733 1.490043644933097 3.84197005237825 adf.R=1.992 End Charge -4.0 BondOrders 8 9 2.0 9 30 2.0 9 31 2.0 10 1 1.0 10 4 1.0 10 5 1.0 10 6 1.0 10 7 1.0 11 2 1.0 11 3 1.0 11 5 1.0 11 13 1.0 11 15 1.0 17 6 1.0 17 12 1.0 17 14 1.0 17 15 1.0 17 16 1.0 32 16 1.0 32 18 1.0 32 23 1.0 32 25 1.0 32 27 1.0 33 19 1.0 33 24 1.0 33 26 1.0 33 28 1.0 33 29 1.0 34 13 1.0 34 20 1.0 34 21 1.0 34 25 1.0 34 40 1.0 35 2 1.0 35 20 1.0 35 22 1.0 35 26 1.0 35 41 1.0 42 27 1.0 42 29 1.0 42 36 1.0 42 38 1.0 42 40 1.0 43 7 1.0 43 28 1.0 43 37 1.0 43 39 1.0 43 41 1.0 50 51 2.0 51 69 2.0 51 70 2.0 52 1 1.0 52 46 1.0 52 47 1.0 52 48 1.0 52 49 1.0 53 44 1.0 53 45 1.0 53 47 1.0 53 54 1.0 53 56 1.0 58 12 1.0 58 48 1.0 58 55 1.0 58 56 1.0 58 57 1.0 71 18 1.0 71 57 1.0 71 62 1.0 71 64 1.0 71 66 1.0 72 19 1.0 72 63 1.0 72 65 1.0 72 67 1.0 72 68 1.0 73 54 1.0 73 59 1.0 73 60 1.0 73 64 1.0 73 77 1.0 74 44 1.0 74 59 1.0 74 61 1.0 74 65 1.0 74 78 1.0 79 36 1.0 79 66 1.0 79 68 1.0 79 75 1.0 79 77 1.0 80 37 1.0 80 49 1.0 80 67 1.0 80 76 1.0 80 78 1.0 End End Engine ADF Basis Type TZP End XC Hybrid B3LYP 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 -4 SCF CONVERGED 4430.644660 AuxInfo=1/0/N:8,30,31,9;50,69,70,51;1;2;3;4;5;6;7;12;13;14;15;16;18;19;20;21;22;23;24;25;26;27;28;29;36;37;38;39;40;41;44;45;46;47;48;49;54;55;56;57;59;60;61;62;63;64;65;66;67;68;75;76;77;78;10;11;17;32;33;34;35;42;43;52;53;58;71;72;73;74;79;80/E:2*(1,2,3);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:2*1.1,2.1,3.1,4.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:80OOO1O1OOOO1Se3WWOOO1OOWOOOO1O1O1O1OOOOOO1O1WWWWOOO1O1OOWWOO1O1OOOO1Se3WWOO1OOWOO1O1O1O1OOOOOO1O1WWWWO1O1OOWW/rB:;;;;;;;s8;s1s4s5s6s7;s2s3s5;;s11;;s11;;s6s12s14s15s16;;;;;;;;;;;;;s9;s9;s16s18s23s25s27;s19s24s26s28s29;s13s20s21s25;s2s20s22s26;;;;;s34;s35;s27s29s36s38s40;s7s28s37s39s41;;;;;;;;s50;s1s46s47s48s49;s44s45s47;s53;;s53;;s12s48s55s56s57;;;;;;;;;;;s51;s51;s18s57s62s64s66;s19s63s65s67s68;s54s59s60s64;s44s59s61s65;;;s73;s74;s36s66s68s75s77;s37s49s67s76s78;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 230278.77152700 2176.94471600 260747.66082597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 O O O O O O O O Se W W O O O O O W O O O O O O O O O O O O O O W W W W O O O O O O W W O O O O O O O Se W W O O O O W O O O O O O O O O O O O W W W W O O O O W W -1.01196511 -0.97538816 -0.78720078 -0.77609237 -0.95027888 -0.94878476 -0.98460761 -1.11596895 1.97708724 2.64884530 2.65371559 -1.01204039 -0.97634481 -0.77546307 -0.95036480 -0.98519498 2.64857757 -1.01159546 -1.01229546 -0.97623387 -0.78681175 -0.78707667 -0.77553035 -0.77559685 -0.95079733 -0.95050977 -0.94921783 -0.94822159 -0.98482050 -1.11544427 -1.11624587 2.64935022 2.64904800 2.65359767 2.65379539 -1.01212039 -1.01191542 -0.77590037 -0.77602754 -0.95028925 -0.95106275 2.64913065 2.64913474 -0.97615770 -0.78681405 -0.77608666 -0.95022315 -0.94878499 -0.98472501 -1.11592372 1.97736364 2.64869419 2.65341520 -0.97651594 -0.77574612 -0.95078370 -0.98507937 2.64913216 -0.97621136 -0.78717108 -0.78701011 -0.77603282 -0.77601095 -0.95037221 -0.95109931 -0.94935664 -0.94876087 -0.98476268 -1.11576920 -1.11540157 2.64940009 2.64968887 2.65426624 2.65357916 -0.77592078 -0.77589708 -0.95117724 -0.95116016 2.64924067 2.64929985 -0.71533019 -0.72377326 -0.67375615 -0.66030854 -0.76971078 -0.77269558 -0.74006757 -0.76725859 1.36209947 2.03622403 2.06020079 -0.71555852 -0.72432040 -0.66039389 -0.76955622 -0.74025220 2.03616652 -0.71510920 -0.71573797 -0.72434154 -0.67339250 -0.67356439 -0.66050983 -0.66033702 -0.76973453 -0.76960371 -0.77285224 -0.77221724 -0.74017032 -0.76730864 -0.76794952 2.03665506 2.03631219 2.06031594 2.06031257 -0.71548468 -0.71540165 -0.66035283 -0.66041650 -0.76942222 -0.76986215 2.03650741 2.03651752 -0.72418380 -0.67373380 -0.66040466 -0.76967224 -0.77280487 -0.74014800 -0.76738710 1.36221359 2.03604202 2.06016751 -0.72446219 -0.66049895 -0.76957454 -0.74016939 2.03648250 -0.72445054 -0.67367636 -0.67373055 -0.66056158 -0.66042583 -0.76952793 -0.77006055 -0.77305150 -0.77264534 -0.73993410 -0.76758544 -0.76730885 2.03665245 2.03691043 2.06068341 2.06007098 -0.66041023 -0.66048449 -0.77004119 -0.76995065 2.03654783 2.03655300 -0.76486373 -0.80944669 -0.63881188 -0.63208386 -0.79956933 -0.82732522 -0.82895225 -0.80692710 1.32550108 2.13186568 2.16002659 -0.76385880 -0.80657150 -0.63303957 -0.80069741 -0.82598944 2.13232056 -0.76013157 -0.76278105 -0.81129352 -0.63814746 -0.63834810 -0.63305736 -0.63037661 -0.80053898 -0.80160304 -0.82862132 -0.82707104 -0.83611350 -0.80139193 -0.79807812 2.12984061 2.13206062 2.16609314 2.16707968 -0.76443488 -0.75994538 -0.62985101 -0.63396991 -0.79985883 -0.80119994 2.13221119 2.13070887 -0.80765890 -0.63853258 -0.63085409 -0.79970743 -0.82934470 -0.82938854 -0.80819834 1.32683455 2.13195394 2.16193648 -0.80689862 -0.63232420 -0.79892746 -0.82518311 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-0.79299372 -0.79291464 -1.03580338 -1.03586376 -1.01921034 -1.01900089 -1.05227842 -1.05629366 -1.05689516 2.82043198 2.82227744 2.78673088 2.78827868 -1.05672683 -1.05739236 -0.79304447 -0.79308941 -1.03550776 -1.03607540 2.82118755 2.82057570 -1.02893062 -0.80024842 -0.79262773 -1.03564938 -1.01852464 -1.05266145 -1.05738613 1.73428049 2.81777126 2.78722378 -1.02925024 -0.79285271 -1.03540988 -1.05258232 2.81834693 -1.02909840 -0.80043786 -0.80014852 -0.79323686 -0.79316953 -1.03554363 -1.03582709 -1.01830975 -1.01927597 -1.05169019 -1.05697384 -1.05701253 2.81875177 2.82191968 2.78859831 2.78690498 -0.79295287 -0.79311563 -1.03574780 -1.03516662 2.81871608 2.82101633 0.01984632 0.00237999 -0.00095503 0.002564 35.80712659 15.87055980 1.84842616 -72.49294712 -12.61246922 36.68582053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 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9.64 9.35 6.34 6.29 4.73 4.72 4.70 4.68 1.82 1.82 1.81 1.81 1.80 1.80 1.79 1.79 1.75 1.74 1.74 1.74 1.71 1.71 1.66 1.64 1.39 1.38 1.37 1.33 1.23 1.21 1.20 1.17 1.03 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 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 15 9 28 14 43 12 22 51 3 18 35 4 16 47 31 58 45 10 41 36 54 25 13 44 59 32 50 21 11 49 20 42 37 5 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 -25.453 2.00 107 A 7.82 7.66 7.35 7.31 7.30 7.25 7.17 7.13 7.09 6.99 6.90 6.75 1 1 1 1 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7 39 57 13 63 44 65 O O O O O O O O O O O O O W O W -25.426 2.00 110 A 13.73 13.08 12.40 10.00 9.51 7.10 6.95 4.83 2.22 2.17 1.52 1.11 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S D:z2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.271 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 57 48 30 19 20 49 31 58 25 54 11 13 44 75 O O O O O O O O O O O O O W -25.425 2.00 111 A 11.52 10.22 9.41 8.71 8.15 7.98 6.50 6.14 5.30 4.81 4.65 3.97 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 42 36 19 30 20 31 58 49 57 48 4 11 O O O O O O O O O O O O -25.403 2.00 112 A 18.77 12.05 11.20 6.38 5.65 4.64 4.34 4.23 3.84 2.11 2.04 1.92 1.84 1.66 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 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6.97 5.79 4.67 4.00 3.71 3.41 2.58 2.41 2.14 2.11 1.46 1.46 1.41 1.32 1.27 1.26 1.24 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 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 36 58 4 42 31 11 49 20 38 6 53 24 3 35 18 48 47 19 16 45 54 25 O O O O O O O O O O O O O O O O O O O O O O -25.396 2.00 118 A 13.10 11.43 10.98 10.94 4.17 4.02 3.55 3.53 2.44 2.29 1.80 1.80 1.45 1.45 1.38 1.38 1.33 1.25 1.18 1.17 1.16 1.15 1.12 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 S S S S S S S S S S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 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 2.00 57 30 19 48 52 23 49 20 17 46 34 2 53 58 31 24 22 51 39 43 42 12 7 18 47 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 -25.365 2.00 119 A 7.78 7.77 7.72 7.72 4.44 4.41 4.40 4.40 4.38 4.22 4.17 4.16 3.74 3.70 3.68 3.65 1.86 1.84 1.77 1.75 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 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 10 34 41 2 32 22 51 57 59 49 20 30 5 12 43 37 36 42 4 11 O O O O O O O O O O O O O O O O O O O O -25.365 2.00 120 A 10.53 10.48 5.51 5.50 5.43 5.41 3.91 3.78 3.77 3.67 2.60 2.59 2.59 2.58 2.58 2.57 2.47 2.45 1.82 1.79 1.78 1.77 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 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 16 45 33 21 50 60 19 58 48 31 10 2 42 36 34 41 4 11 12 5 37 43 O O O O O O O O O O O O O O O O O O O O O O -25.343 2.00 121 A 3.62 3.42 3.17 2.88 2.86 2.82 2.81 2.80 2.71 2.62 2.59 2.56 2.25 2.23 2.20 2.20 2.19 2.19 2.17 2.17 2.16 2.14 2.13 2.12 1.90 1.89 1.88 1.88 1.87 1.86 1.85 1.84 1.83 1.82 1.81 1.80 1.80 1.80 1.79 1.79 1.78 1.78 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 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 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11.60 1.36 1.19 1.08 1.01 1 1 1 1 1 1 1 1 S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 17 18 46 47 2 34 19 10 O O O O O O O O -25.321 2.00 125 A 31.55 21.56 8.76 8.53 3.90 3.40 1.55 1.48 1.31 1 1 1 1 1 1 1 1 1 S S S S S S S S D:x2-y2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.271 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 3 35 47 18 17 46 16 45 64 O O O O O O O O W -25.315 2.00 126 A 29.49 20.79 15.50 13.11 1.57 1.28 1.17 1.16 1.15 1 1 1 1 1 1 1 1 1 S S S S D:x2-y2 S S S S -26.243 -26.243 -26.243 -26.243 -4.271 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 46 47 17 18 77 14 50 29 60 O O O O W O O O O -25.315 2.00 127 A 29.95 24.05 10.56 7.97 4.56 2.74 1.66 1.25 1.01 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 S S S S S S D:xy S S S D:x2-y2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.271 -26.243 -26.243 -26.243 -4.271 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.80 35 3 47 18 46 17 73 1 9 37 64 O O O O O O W O O O W -25.311 2.00 128 A 8.74 8.59 8.36 8.35 8.32 8.11 3.74 3.72 3.72 3.69 3.56 3.55 3.53 3.49 3.49 3.47 3.47 3.45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 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 15 9 28 14 29 1 43 22 12 51 60 50 33 21 59 37 32 5 O O O O O O O O O O O O O O O O O O -25.248 2.00 129 A 5.74 5.66 5.66 5.55 5.52 5.44 4.89 4.83 4.81 4.65 4.63 4.58 1.66 1.64 1.63 1.63 1.60 1.59 1.56 1.55 1.53 1.53 1.47 1.46 1.46 1.44 1.41 1.37 1.36 1.29 1.28 1.25 1.25 1.23 1.13 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 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 25 13 7 24 23 6 54 44 39 52 53 38 32 5 22 12 59 37 43 51 21 33 50 10 60 2 41 34 16 45 28 1 15 9 14 29 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 -25.236 2.00 130 A 8.65 8.64 8.49 7.80 7.77 7.73 7.68 7.68 7.58 6.90 6.80 6.80 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 52 53 38 54 24 23 44 39 6 25 7 13 O O O O O O O O O O O O -25.205 2.00 131 A 8.71 8.60 7.50 7.50 7.38 7.34 7.33 7.21 3.97 3.96 3.57 3.54 3.41 3.36 3.20 3.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 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 28 1 37 41 5 10 59 32 9 15 43 12 34 2 51 22 O O O O O O O O O O O O O O O O -25.205 2.00 132 A 8.21 8.12 7.16 7.11 7.01 6.99 6.96 6.84 5.08 5.06 4.44 4.42 4.37 4.29 4.20 4.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 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 14 29 45 60 16 33 50 21 15 9 51 22 34 2 43 12 O O O O O O O O O O O O O O O O -20.183 2.00 133 A 21.96 21.86 4.50 4.49 4.49 4.48 4.48 4.47 2.72 2.20 1.95 1.90 1.90 1.85 1.64 1.35 1.29 1.26 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:x P:z P:x P:y P:y P:z P:z P:z P:y P:y P:x -18.459 -18.459 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -9.877 -9.877 -9.877 -6.787 -6.787 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 61 62 26 27 8 56 55 40 40 26 8 61 62 56 55 27 55 8 27 Se Se O O O O O O O O O Se Se O O O O O O -19.731 2.00 134 A 20.05 19.96 4.52 4.51 4.51 4.51 4.51 4.50 3.57 2.86 2.63 2.43 2.23 2.20 2.20 1.84 1.40 1.35 1.32 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 S S S S S S S S P:x P:z P:x P:z P:z S S P:z P:y P:y P:x -18.459 -18.459 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -9.877 -9.877 -9.877 -9.877 -9.877 3.279 3.279 -9.877 -9.877 -9.877 -9.877 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 1.33 0.00 0.00 1.33 1.33 1.33 1.33 62 61 26 27 56 55 8 40 40 26 8 56 55 62 61 27 55 8 27 Se Se O O O O O O O O O O O Se Se O O O O -14.803 2.00 135 A 11.65 9.01 8.54 8.42 6.98 5.25 4.25 3.85 3.62 2.66 1.72 1.62 1.20 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 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4.42 4.40 3.71 3.03 2.77 2.72 2.71 2.69 2.54 2.41 2.22 2.03 2.02 2.00 1.86 1.85 1.68 1.62 1.56 1.54 1.47 1.46 1.38 1.30 1.25 1.15 1.15 1.14 1.13 1.05 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 P:z P:z P:y P:x D:yz P:y P:y P:y P:y P:x P:y P:x P:x P:y P:y P:x D:yz P:y P:x P:y P:x P:x D:xy D:xy D:xy P:y D:xy P:x D:xz D:xy D:x2-y2 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -4.271 1.33 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 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 35 3 57 17 64 49 41 4 10 46 30 18 30 20 2 20 73 34 28 36 47 15 70 77 67 11 76 1 73 79 69 O O O O W O O O O O O O O O O O W O O O O O W W W O W O W W W -11.307 2.00 209 A 3.50 3.09 2.54 2.22 2.10 2.02 1.49 1.44 1.44 1.44 1.43 1.40 1.36 1.34 1.32 1.27 1.25 1.24 1.24 1.17 1.17 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2.17 2.16 1.95 1.87 1.81 1.78 1.63 1.58 1.57 1.52 1.51 1.50 1.49 1.49 1.45 1.44 1.17 1.10 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:x P:x P:z P:z P:z P:z P:x P:x P:y P:y P:x P:z P:z P:x P:y P:z P:z P:y P:y P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 8 55 26 56 27 56 27 58 19 20 42 4 57 30 55 26 36 31 31 48 48 49 11 49 11 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 -9.559 2.00 262 A 4.42 4.04 3.92 3.51 3.34 3.29 3.20 2.82 2.79 2.74 2.71 2.69 2.54 2.41 2.41 2.34 2.28 2.23 2.10 2.09 2.02 1.75 1.58 1.57 1.42 1.31 1.29 1.27 1.25 1.13 1.11 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:z 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:y P:z P:x P:x 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1.14 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:y P:y P:y P:y P:y P:y P:x P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 13 54 44 25 39 52 6 24 53 23 38 38 23 53 O O O O O O O O O O O O O O O -9.364 2.00 266 A 4.50 4.39 4.36 4.26 4.23 4.14 2.76 2.41 2.38 2.21 2.03 1.89 1.79 1.78 1.75 1.68 1.65 1.64 1.62 1.59 1.51 1.42 1.40 1.38 1.37 1.37 1.33 1.32 1.30 1.29 1.18 1.18 1.17 1.16 1.14 1.11 1.09 1.07 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:y P:y P:y P:y P:y P:x P:y P:y P:z P:x P:z P:x P:y P:x P:y P:x P:x P:x P:z P:z P:z P:z P:z P:z P:y P:y P:x P:z P:z P:y P:z P:z P:y P:z P:z P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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O O O O O O O O O O O O -9.335 2.00 268 A 9.20 7.96 6.82 5.28 4.60 3.63 3.22 3.15 2.91 2.88 2.58 2.38 2.15 2.09 1.79 1.44 1.41 1.30 1.29 1.27 1.13 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:x P:z P:z P:y P:y P:y P:x P:y P:y P:z P:x P:y P:y P:z P:z P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 28 15 9 28 15 30 57 20 45 48 19 29 16 49 11 49 42 41 16 25 O O O O O O O O O O O O O O O O O O O O O -9.299 2.00 269 A 5.25 5.20 4.93 4.89 4.87 4.85 4.35 4.33 3.53 3.49 2.73 2.71 2.62 2.59 1.67 1.64 1.33 1.32 1.28 1.27 1.15 1.10 1.10 1.10 1.10 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 P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:x P:x P:z P:z D:xy D:xy D:yz P:z P:z P:x P:x D:yz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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19 38 6 33 31 36 50 37 50 5 10 41 16 11 43 19 36 60 5 21 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 -9.159 2.00 272 A 6.33 5.81 5.74 5.21 4.32 4.00 3.23 2.75 2.21 2.11 2.09 2.03 2.00 1.97 1.92 1.86 1.81 1.73 1.68 1.67 1.18 1.13 1.10 1.09 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:x P:x P:z P:z P:z P:x P:z P:x P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 28 29 14 1 9 9 1 11 4 57 36 20 42 49 30 48 31 58 19 54 6 25 7 39 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 -9.139 2.00 273 A 8.04 6.84 3.28 3.13 3.04 3.02 2.94 2.41 2.12 2.10 2.09 1.98 1.95 1.84 1.80 1.79 1.73 1.54 1.53 1.52 1.45 1.45 1.22 1.06 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 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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 -8.523 2.00 305 A 5.76 5.02 4.97 4.63 4.32 4.12 4.04 3.66 3.17 2.89 2.53 2.31 2.12 2.00 1.88 1.70 1.68 1.49 1.46 1.33 1.33 1.31 1.29 1.20 1.13 1.07 1.07 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 1 1 1 1 1 1 P:z P:z P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:x P:x P:x P:z P:x P:x P:x P:z P:z P:x P:y P:x P:z P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 28 39 52 44 7 13 24 53 23 23 9 53 37 5 33 1 43 12 28 52 21 60 34 21 24 2 50 14 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 -8.473 2.00 306 A 7.71 7.26 5.99 5.78 5.75 5.44 5.23 4.95 3.06 2.79 2.71 2.59 2.21 2.20 1.90 1.83 1.56 1.48 1.38 1.27 1.26 1.20 1.19 1.13 1.11 1.10 1.10 1.07 1.06 1.04 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 P:y P:y P:x P:x P:y P:x P:y P:x P:z P:z P:z P:y P:z P:y P:y P:y P:y P:x P:x P:y P:y P:x P:y P:y P:y P:y P:x P:y P:y P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 54 50 60 38 21 6 33 32 51 59 44 22 13 24 53 39 16 45 43 15 59 7 37 23 9 41 28 52 5 10 34 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 -8.473 2.00 307 A 6.43 5.76 5.25 4.92 4.70 4.57 4.53 4.52 3.93 3.74 3.51 3.35 3.29 2.71 2.46 2.24 2.17 1.59 1.51 1.47 1.45 1.43 1.39 1.31 1.31 1.25 1.20 1.18 1.16 1.13 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:y P:y P:y P:y P:z P:y P:z P:y P:y P:z P:z P:z P:z P:x P:x P:z P:z P:x P:x P:y P:y P:z P:z P:z P:z P:y P:y P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 7 13 44 23 43 52 12 53 24 5 37 22 51 37 5 59 32 43 12 29 14 34 2 10 41 50 51 60 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 O O O O -8.429 2.00 308 A 4.72 4.56 4.54 4.53 4.38 4.13 4.12 3.84 3.80 3.70 3.57 3.42 3.36 3.23 3.05 2.95 2.82 2.62 2.10 1.61 1.57 1.39 1.38 1.38 1.34 1.30 1.28 1.27 1.16 1.15 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 1 P:x P:x P:x P:x P:z P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:x P:z P:z P:x P:x P:x P:z P:z P:x P:x P:x P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 14 60 50 15 33 21 28 12 22 43 51 9 37 59 5 32 1 1 32 5 38 6 59 37 9 54 25 52 23 28 39 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 O O O O O O O O O -8.334 2.00 309 A 6.55 6.50 5.97 5.88 5.38 5.33 5.12 4.91 3.59 3.59 1.48 1.45 1.44 1.38 1.30 1.20 1.18 1.16 1.10 1.08 1.04 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 S S P:y P:y P:z P:z P:x P:x P:x P:x P:y P:y P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -18.459 -18.459 -6.787 -6.787 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 55 8 27 56 40 26 61 62 62 61 60 21 22 40 43 32 5 59 33 50 37 O O O O O O Se Se Se Se O O O O O O O O O O O -8.297 2.00 310 A 8.22 7.00 6.41 6.09 5.73 5.51 5.27 5.20 4.08 2.98 2.91 2.76 2.73 2.25 1.95 1.85 1.76 1.63 1.59 1.46 1.43 1.34 1.32 1.29 1.10 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 P:z P:x P:z P:x P:z P:x P:x P:z P:y P:x P:x P:x P:y P:y P:y P:z P:z P:x P:y P:z P:y P:z P:y P:y P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 45 34 5 59 37 16 32 34 60 2 33 16 23 52 22 51 34 39 33 38 60 6 7 50 25 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 -8.297 2.00 311 A 7.83 5.93 5.29 5.18 4.79 4.71 4.65 4.24 4.01 3.03 2.87 2.56 2.51 2.50 2.41 2.31 2.29 2.28 2.17 1.81 1.80 1.69 1.60 1.56 1.54 1.49 1.32 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 P:z P:z P:x P:x P:x P:z P:x P:z P:x P:x P:x P:x P:z P:y P:y P:y P:y P:z P:x P:x P:z P:y P:y P:z P:y P:z P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 41 10 45 12 10 22 43 51 16 41 50 21 50 10 41 24 53 21 60 33 2 16 13 12 44 34 43 38 59 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 -8.132 2.00 312 A 6.16 5.86 5.37 4.69 4.56 4.17 3.97 3.79 3.59 3.50 3.20 3.03 2.97 2.88 2.86 2.86 2.81 2.65 2.61 1.56 1.55 1.24 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:z P:y P:y P:z P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:y P:x P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 14 15 9 28 6 52 1 24 53 38 7 23 44 13 54 39 1 25 9 28 38 O O O O O O O O O O O O O O O O O O O O O O -8.062 2.00 313 A 8.23 6.49 5.41 4.47 4.42 4.33 4.16 3.72 3.45 3.45 3.20 3.17 3.11 2.92 2.84 2.81 2.27 2.15 1.89 1.86 1.73 1.17 1.11 1.11 1.09 1.08 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 P:y P:y P:z P:y P:y P:x P:z P:x P:z P:z P:z P:z P:z P:z P:x P:x P:y P:x P:y P:y P:y P:y P:x P:y P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 38 9 54 25 1 1 45 22 59 51 15 32 28 16 9 52 38 24 53 23 16 29 39 14 44 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 O O O -8.060 2.00 314 A 7.55 7.16 6.38 5.68 5.57 5.10 4.88 4.59 3.39 3.27 3.22 3.18 2.52 2.36 2.16 2.14 2.11 1.93 1.78 1.71 1.68 1.63 1.41 1.32 1.28 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 P:x P:x P:y P:y P:y P:z P:y P:z P:y P:y P:y P:y P:x P:z P:x P:z P:x P:z P:x P:x P:z P:x P:x P:x P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 14 52 24 53 15 23 28 13 44 7 39 60 2 50 41 33 34 21 5 10 37 12 43 23 53 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 -4.380 0.00 315 A 5.62 5.58 5.08 4.62 4.24 4.16 3.73 3.73 3.34 3.03 2.92 2.84 2.81 1.88 1.88 1.72 1.70 1.65 1.61 1.58 1.53 1.52 1.42 1.34 1.33 1.31 1.28 1.26 1.24 1.21 1.18 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 1 1 1 1 1 1 1 D:xy D:xy D:yz D:yz D:xy D:yz D:yz D:xy D:yz D:yz D:yz D:xy D:yz D:xy D:xy P:x D:x2-y2 P:x D:x2-y2 P:x P:z P:x P:z P:z D:x2-y2 D:xy P:z D:z2 P:z D:z2 P:z P:z -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -9.877 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 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 75 80 67 79 71 65 76 66 70 72 74 63 63 72 65 60 71 50 66 33 22 21 51 59 74 70 12 76 32 70 43 37 W W W W W W W W W W W W W W W O W O W O O O O O W W O W O W O O -4.143 0.00 316 A 6.74 5.93 5.24 4.53 4.15 3.85 3.40 3.18 3.08 2.85 2.78 2.45 2.42 2.41 2.30 2.15 1.97 1.88 1.86 1.30 1.27 1.25 1.23 1.19 1.10 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 D:xy D:yz D:yz D:xy D:yz D:yz P:y D:xy P:y D:xz D:xy D:xy P:y D:z2 D:z2 P:y D:x2-y2 D:xz D:x2-y2 D:xy D:z2 D:z2 D:yz D:x2-y2 D:yz -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 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 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 75 65 67 66 74 76 52 80 23 77 65 71 6 73 64 38 66 68 74 74 76 77 68 68 79 W W W W W W O W O W W W O W W O W W W W W W W W W -4.143 0.00 317 A 6.01 5.19 4.46 4.39 4.17 4.08 4.07 3.91 3.69 3.67 3.66 2.84 2.64 1.95 1.71 1.59 1.55 1.51 1.51 1.50 1.50 1.40 1.33 1.17 1.08 1.07 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 D:yz D:xy D:yz D:yz D:xy D:xz D:yz D:xy D:xz P:y P:y D:xy D:yz D:yz D:xy D:xy D:x2-y2 D:z2 D:z2 P:y D:z2 P:y D:xy D:x2-y2 D:yz D:xy -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 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1.33 0.80 1.33 0.80 78 69 77 68 67 79 77 70 68 76 68 69 68 2 15 77 34 78 28 41 52 10 23 53 69 24 75 W W W W W W W W W W W W W O O W O W O O O O O O W O W -3.692 0.00 319 A 11.08 10.78 3.43 3.35 3.26 2.74 2.64 2.52 2.46 2.25 2.08 2.03 1.92 1.87 1.78 1.53 1.53 1.47 1.46 1.43 1.36 1.30 1.12 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 D:z2 D:z2 D:xz D:xz D:xy D:x2-y2 P:x D:xz D:xy P:x D:xy D:xy D:xy D:xy D:xz P:y P:y P:x D:xy D:xy D:yz P:x D:xy D:yz -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 73 64 78 69 73 64 45 77 80 16 63 71 75 72 68 38 6 29 65 66 65 14 74 74 W W W W W W O W W O W W W W W O O O W W W O W W -3.226 0.00 320 A 5.42 4.82 4.38 3.40 3.23 3.10 3.09 2.75 2.68 2.60 2.49 2.41 2.38 2.13 2.13 2.08 2.02 1.98 1.73 1.66 1.65 1.54 1.43 1.43 1.41 1.38 1.31 1.30 1.29 1.12 1.07 1.05 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 D:xz D:xz D:yz D:xy D:yz D:xz D:yz D:yz D:xy P:y P:y D:xy D:x2-y2 P:y D:xy P:y D:xz D:xy D:z2 P:z P:z D:yz P:z D:yz P:z D:xy D:xy D:xy D:x2-y2 D:x2-y2 P:z P:z D:x2-y2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 78 69 65 75 74 77 72 63 66 44 13 80 68 39 63 7 68 71 77 59 22 69 51 68 32 72 65 78 77 69 41 2 74 W W W W W W W W W O O W W O W O W W W O O W O W O W W W W W O O W -3.224 0.00 321 A 7.43 7.21 4.67 3.61 3.59 3.27 3.11 3.08 2.98 2.54 2.43 2.36 2.01 1.88 1.81 1.69 1.61 1.59 1.56 1.53 1.53 1.52 1.38 1.25 1.25 1.19 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 D:z2 D:z2 D:yz D:yz D:yz D:xy P:y P:y D:yz D:xz D:xy D:xy D:xy P:x D:xz D:xy P:x P:x D:xz D:xy D:xz P:x D:xy P:x P:x D:x2-y2 P:y D:x2-y2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -4.271 -9.877 -4.271 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 73 64 67 79 76 80 54 25 70 77 71 75 73 45 68 70 60 50 78 66 69 16 79 21 33 64 7 71 W W W W W W O O W W W W W O W W O O W W W O W O O W O W -3.094 0.00 322 A 5.18 4.72 4.53 4.33 4.00 3.81 3.66 3.45 3.30 3.02 2.85 2.83 2.64 2.62 2.54 2.43 2.02 1.79 1.69 1.33 1.33 1.28 1.25 1.24 1.23 1.06 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 D:yz D:yz D:xy D:yz D:yz D:xy D:xy D:xy D:xy D:xy P:z P:x P:z D:xy P:x D:xy D:yz P:x P:z D:x2-y2 D:yz D:yz D:yz P:x P:z D:yz D:yz -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -4.271 -9.877 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 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 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 67 79 80 70 76 63 75 72 71 65 15 29 28 66 14 74 65 1 9 66 74 72 75 9 1 66 63 W W W W W W W W W W O O O W O W W O O W W W W O O W W -2.731 0.00 323 A 6.91 6.90 5.12 3.81 3.04 2.86 2.73 2.52 2.26 1.90 1.87 1.68 1.67 1.61 1.46 1.43 1.30 1.21 1.19 1.17 1.08 1.01 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 D:yz D:yz D:yz D:xy D:yz D:xy D:xy D:yz D:z2 P:z P:z D:xy D:yz D:z2 P:y D:xy D:xy P:z D:yz D:xy -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 9.953 -4.271 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 0.80 0.80 1.33 0.80 0.80 1.33 0.00 0.80 62 61 65 72 67 63 74 72 80 63 74 15 9 65 76 63 39 71 74 1 62 67 Se Se W W W W W W W W W O O W W W O W W O Se W -2.728 0.00 324 A 6.79 6.78 5.81 5.02 4.07 4.07 3.91 3.28 2.73 2.70 2.54 2.33 2.12 1.74 1.48 1.43 1.30 1.24 1.19 1.18 1.12 1.08 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:x P:x D:xy D:xy D:yz D:xy D:yz D:yz D:xy D:x2-y2 D:yz P:x P:x D:x2-y2 D:z2 D:z2 P:y P:z P:x P:x D:xy P:y D:xy -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 9.953 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 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.00 61 62 75 80 79 66 70 67 71 66 76 14 29 71 73 64 25 28 50 60 70 54 61 Se Se W W W W W W W W W O O W W W O O O O W O Se -2.724 0.00 325 A 3.23 3.22 3.20 2.91 2.88 2.73 2.72 2.66 2.42 2.40 2.19 1.98 1.80 1.78 1.77 1.72 1.69 1.65 1.64 1.62 1.57 1.55 1.53 1.51 1.50 1.49 1.41 1.36 1.21 1.12 1.09 1.09 1.08 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:z2 D:yz D:xy D:yz D:xy D:xy D:x2-y2 D:yz D:yz D:xy D:xy D:yz D:xz D:xz D:xz D:xy P:y D:x2-y2 P:y P:y P:y P:y D:yz D:x2-y2 P:y D:yz D:yz D:xy D:xy D:xy D:x2-y2 P:y P:y D:yz D:xy P:y -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -9.877 -9.877 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -9.877 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 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 64 73 74 66 63 75 71 68 65 72 80 70 76 77 78 69 79 6 69 52 24 53 23 70 77 38 69 67 76 78 67 78 44 7 79 64 25 W W W W W W W W W W W W W W W W W O W O O O O W W O W W W W W W O O W W O -2.707 0.00 326 A 4.42 4.23 3.77 3.58 3.37 3.35 3.23 3.20 3.10 2.77 2.18 2.09 1.95 1.83 1.78 1.70 1.68 1.67 1.65 1.47 1.45 1.40 1.28 1.27 1.18 1.15 1.13 1.09 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 D:xz D:z2 D:z2 D:xz D:xz D:z2 D:z2 D:xz D:xz D:xz D:xz P:x P:x P:z P:x P:z D:xz P:z P:x D:z2 P:z P:z P:z D:z2 D:x2-y2 D:yz P:z P:x -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 -9.877 -4.271 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -9.877 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 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 71 63 74 80 76 72 65 66 67 75 70 31 19 49 58 20 79 30 48 70 57 42 11 79 79 64 4 36 W W W W W W W W W W W O O O O O W O O W O O O W W W O O -2.662 0.00 327 A 3.77 3.33 3.23 3.08 2.71 2.67 2.63 2.63 2.45 2.13 1.89 1.85 1.84 1.73 1.71 1.67 1.57 1.56 1.55 1.45 1.43 1.43 1.38 1.31 1.12 1.12 1.09 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 D:xy D:xy D:yz D:xy D:x2-y2 D:xy D:x2-y2 D:yz D:yz D:yz D:yz P:y D:xy P:y D:xy D:xy D:xy P:y D:xy D:yz P:y P:y D:yz P:x P:y D:yz P:z P:x P:x -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -9.877 -4.271 -9.877 -6.787 -6.787 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 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 64 70 77 79 68 77 73 66 75 72 63 57 74 4 65 63 72 30 73 68 36 17 64 3 35 69 46 61 62 W W W W W W W W W W W O W O W W W O W W O O W O O W O Se Se -2.662 0.00 328 A 3.74 3.70 3.59 3.55 3.37 2.81 2.47 2.10 2.05 1.92 1.73 1.67 1.66 1.63 1.57 1.50 1.45 1.45 1.42 1.34 1.34 1.33 1.31 1.30 1.27 1.21 1.17 1.16 1.14 1.10 1.09 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 1 1 1 1 1 1 1 1 1 D:yz D:xy D:yz D:yz D:xy D:xy D:xy D:yz D:yz D:x2-y2 P:y D:yz D:yz D:xy P:y P:y D:xy D:yz D:yz D:xy P:z P:y D:yz P:y D:yz D:x2-y2 P:z P:z D:z2 D:xy P:y P:y P:y -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -4.271 -4.271 -6.787 -6.787 -4.271 -4.271 -9.877 -9.877 -9.877 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 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 69 67 80 71 76 78 64 77 78 69 49 75 65 65 20 31 74 66 68 73 18 11 74 58 73 73 62 61 78 69 18 47 42 W W W W W W W W W W O W W W O O W W W W O O W O W W Se Se W W O O O -2.651 0.00 329 A 4.79 4.43 4.11 3.96 3.90 3.84 3.78 3.70 3.63 3.21 2.50 2.37 2.29 2.11 2.05 2.01 1.99 1.94 1.93 1.81 1.74 1.63 1.63 1.52 1.43 1.28 1.18 1.10 1.05 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 D:xz D:xz D:z2 D:z2 D:xz D:xz D:z2 D:z2 D:xz D:xz D:xz P:x P:x P:x P:x P:z D:xz P:z D:z2 P:z P:z P:z P:z D:z2 P:z P:z D:x2-y2 D:x2-y2 D:x2-y2 P:x -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 -4.271 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 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 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 80 71 72 63 76 75 74 65 67 66 79 58 48 31 19 20 70 49 79 57 11 42 30 70 36 4 63 70 65 4 W W W W W W W W W W W O O O O O W O W O O O O W O O W W W O -2.592 0.00 330 A 4.52 4.26 3.29 2.99 2.80 2.71 2.52 2.48 2.27 2.22 2.11 2.11 2.09 1.81 1.72 1.72 1.50 1.49 1.42 1.41 1.27 1.17 1.16 1.13 1.07 1.07 1.06 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 D:z2 D:z2 D:xz D:xz D:xz D:yz D:x2-y2 D:yz D:xy D:yz D:xy D:yz D:xy D:xy D:xz D:xy D:xy D:xy D:x2-y2 P:x D:yz D:x2-y2 D:yz P:z D:xy D:xy D:xy P:x -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 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 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 73 64 78 69 77 76 68 70 71 79 80 67 66 72 68 63 75 74 77 45 69 69 74 2 78 65 73 16 W W W W W W W W W W W W W W W W W W W O W W W O W W W O -2.565 0.00 331 A 5.47 3.01 2.88 2.88 2.84 2.83 2.77 2.73 2.50 2.50 2.39 2.39 2.17 2.16 2.09 2.09 1.94 1.80 1.75 1.65 1.63 1.56 1.30 1.29 1.22 1.16 1.13 1.08 1.07 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 D:x2-y2 D:yz D:xy D:xy D:yz D:x2-y2 D:xy D:xz D:xy D:yz D:yz D:z2 D:xy D:xz D:xy D:z2 D:xy P:x D:xz D:xy P:x P:x P:x P:x P:x D:xy P:y D:xz D:x2-y2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 -4.271 -4.271 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 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 73 63 70 79 72 64 64 68 77 74 65 64 67 78 76 73 78 3 77 69 47 46 17 18 35 68 35 69 69 W W W W W W W W W W W W W W W W W O W W O O O O O W O W W -2.563 0.00 332 A 4.51 4.23 3.11 3.08 2.74 2.72 2.72 2.48 2.45 2.10 2.09 2.03 1.91 1.71 1.65 1.63 1.55 1.54 1.50 1.45 1.43 1.21 1.17 1.16 1.12 1.11 1.10 1.08 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 1 1 1 1 1 1 D:z2 D:xz D:xy D:xz D:yz D:xy D:z2 D:z2 D:xy D:yz D:xy D:yz P:z D:yz P:z P:z D:z2 D:xz D:yz D:yz P:z P:z D:xz P:z D:yz D:yz D:yz D:yz D:yz D:xz -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 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 1.33 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 68 69 66 78 77 75 78 77 71 64 80 73 18 69 46 35 69 68 74 71 17 47 73 3 78 66 80 65 72 77 W W W W W W W W W W W W O W O O W W W W O O W O W W W W W W -2.561 0.00 333 A 4.27 3.29 2.70 2.38 2.37 2.25 2.22 2.11 2.08 2.00 2.00 1.94 1.91 1.57 1.55 1.52 1.49 1.48 1.47 1.45 1.44 1.39 1.34 1.24 1.12 1.06 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 1 1 D:yz D:xy D:yz D:xy D:xy D:yz D:xy D:xy D:xy D:yz D:xy P:z D:xy D:yz D:yz D:xy D:yz D:xz D:yz P:z P:x D:yz P:x P:x D:yz P:x D:yz D:z2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -9.877 -4.271 -9.877 -4.271 -4.271 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 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 64 77 73 68 78 63 69 70 76 65 79 3 67 71 72 75 80 80 66 35 46 74 17 18 69 47 78 72 W W W W W W W W W W W O W W W W W W W O O W O O W O W W -2.532 0.00 334 A 7.99 7.98 5.02 4.30 3.57 3.38 2.12 1.79 1.74 1.66 1.61 1.57 1.46 1.44 1.29 1.26 1.18 1.09 1.03 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 P:z P:z D:xy D:xy D:xy D:xy D:xy D:yz D:yz D:yz D:yz P:y D:yz D:xy D:xz P:y P:y D:z2 P:y D:yz D:z2 D:yz -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 9.953 -4.271 -4.271 1.33 1.33 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 1.33 1.33 0.80 1.33 0.00 0.80 0.80 62 61 65 74 63 72 67 76 64 73 67 11 79 76 69 4 42 68 36 62 77 70 Se Se W W W W W W W W W O W W W O O W O Se W W -2.528 0.00 335 A 7.93 7.93 4.93 4.39 4.29 3.16 1.87 1.58 1.54 1.38 1.33 1.29 1.26 1.25 1.23 1.18 1.17 1.06 1.06 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 P:x P:x D:yz D:yz D:yz D:yz D:yz D:yz P:y D:x2-y2 D:xy D:x2-y2 P:y D:xy P:y D:xz P:y D:xz D:xy D:xy P:y -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 9.953 -9.877 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.00 1.33 61 62 75 66 80 71 79 70 48 64 77 73 19 70 58 78 31 66 68 61 8 Se Se W W W W W W O W W W O W O W O W W Se O -2.516 0.00 336 A 6.48 5.64 5.09 3.95 3.81 3.26 3.08 3.04 2.58 2.42 2.04 2.00 1.99 1.67 1.62 1.57 1.57 1.56 1.39 1.37 1.29 1.25 1.11 1.07 1.06 1.06 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 1 1 D:yz D:xy D:yz D:xy D:xy D:xy P:z P:z P:x P:x D:yz P:x P:x D:yz D:xz D:xy D:xy D:yz D:x2-y2 D:xy D:yz D:yz D:xy D:yz D:xy D:yz D:z2 D:yz -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 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 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 64 77 73 78 68 69 35 3 46 17 69 18 47 75 73 76 79 71 69 67 78 80 65 77 70 68 78 66 W W W W W W O O O O W O O W W W W W W W W W W W W W W W -2.457 0.00 337 A 5.11 4.49 3.83 3.17 2.92 2.86 2.61 2.26 1.75 1.65 1.60 1.54 1.54 1.51 1.48 1.47 1.46 1.39 1.33 1.22 1.21 1.19 1.16 1.15 1.11 1.08 1.08 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 1 1 1 D:yz D:x2-y2 D:xy D:yz D:yz D:yz D:xy D:xy D:yz D:xy D:x2-y2 D:z2 D:xy P:z D:xy D:yz D:xy P:y P:y P:z D:x2-y2 D:x2-y2 D:yz P:x D:z2 P:x D:z2 D:yz -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 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 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 79 68 63 77 70 75 72 80 68 75 77 70 77 46 64 69 71 39 7 17 72 73 66 21 66 50 73 64 W W W W W W W W W W W W W O W W W O O O W W W O W O W W -2.457 0.00 338 A 4.78 4.39 3.55 3.09 3.04 2.90 2.50 2.44 2.14 1.75 1.57 1.57 1.50 1.47 1.36 1.33 1.21 1.21 1.19 1.14 1.13 1.10 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 D:yz D:xy D:yz D:xy D:xy D:x2-y2 D:xy D:yz D:x2-y2 D:x2-y2 D:xy D:x2-y2 D:z2 D:xy D:x2-y2 P:x D:yz P:y D:xy P:y D:z2 P:z P:z D:z2 P:x -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -9.877 -4.271 -9.877 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 0.80 1.33 0.80 1.33 1.33 0.80 1.33 67 65 76 78 64 69 74 69 74 73 63 78 64 73 72 3 71 44 80 13 76 43 12 73 35 W W W W W W W W W W W W W W W O W O W O W O O W O -2.391 0.00 339 A 3.96 3.87 3.79 3.77 3.68 3.31 3.08 2.97 2.77 2.72 2.01 1.87 1.84 1.66 1.55 1.54 1.53 1.51 1.49 1.48 1.47 1.45 1.40 1.37 1.37 1.37 1.36 1.19 1.10 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 D:yz D:xy D:yz D:yz D:yz D:xy D:xy D:xy D:xy D:xy D:xy D:xy D:yz D:yz P:y P:y P:y P:y D:yz P:y P:y P:y P:y P:y P:y P:y P:y D:xy D:yz D:x2-y2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 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 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 80 67 71 75 66 76 70 79 74 65 63 72 72 63 4 57 11 48 65 31 20 49 58 30 19 42 36 64 74 73 W W W W W W W W W W W W W W O O O O W O O O O O O O O W W W -2.298 0.00 340 A 6.36 5.79 4.77 4.64 4.09 3.59 2.89 2.78 2.66 2.28 1.65 1.61 1.58 1.49 1.44 1.35 1.31 1.31 1.30 1.29 1.28 1.27 1.22 1.14 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 D:z2 D:xz D:z2 D:z2 D:xz D:z2 D:xz D:xz P:z P:z D:x2-y2 P:x D:x2-y2 P:z P:z D:xy D:xz D:yz D:z2 D:yz P:z D:x2-y2 P:x P:z D:yz -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -4.271 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 65 67 72 63 76 74 79 70 20 11 70 4 63 49 30 74 65 63 79 70 57 65 11 42 67 W W W W W W W W O O W O W O O W W W W W O W O O W -2.297 0.00 341 A 7.35 6.38 5.75 5.62 3.09 2.97 2.82 2.74 2.36 2.19 2.19 1.62 1.61 1.59 1.56 1.40 1.30 1.23 1.12 1.09 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xz D:xz P:x P:x P:x P:x D:yz D:yz D:z2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:z2 D:z2 D:xz P:z D:z2 D:z2 P:z -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 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 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 71 80 66 75 31 19 58 48 66 71 63 70 72 70 66 79 65 67 57 74 75 30 W W W W O O O O W W W W W W W W W W O W W O -2.293 0.00 342 A 6.36 5.24 4.48 4.46 3.59 3.37 2.75 2.60 2.42 2.27 1.84 1.82 1.79 1.78 1.73 1.67 1.63 1.60 1.45 1.44 1.43 1.36 1.20 1.09 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 1 1 1 1 D:xz D:xz D:z2 D:z2 D:z2 D:xz D:xz P:z D:z2 P:z P:z D:z2 P:z P:z P:z D:x2-y2 D:x2-y2 D:z2 D:z2 D:x2-y2 P:z P:z D:xz P:z D:xy D:x2-y2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -6.787 -4.271 -6.787 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -4.271 -4.271 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 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 76 67 74 72 65 79 70 49 63 42 62 70 61 20 11 63 74 79 76 65 57 36 74 30 74 72 W W W W W W W O W O Se W Se O O W W W W W O O W O W W -2.292 0.00 343 A 9.23 6.64 5.88 4.99 3.65 3.64 2.77 2.55 2.47 2.19 2.08 1.98 1.91 1.88 1.50 1.32 1.21 1.15 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xz D:xz P:x P:x D:z2 P:x P:x D:z2 D:z2 D:z2 P:x P:x D:z2 D:z2 P:z D:z2 P:z P:x -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -6.787 -6.787 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 80 75 71 66 58 48 72 31 19 79 63 75 62 61 70 74 57 66 36 38 W W W W O O W O O W W W Se Se W W O W O O -2.225 0.00 344 A 3.83 3.70 3.60 3.47 2.53 2.40 2.39 2.31 2.15 2.04 1.97 1.93 1.67 1.60 1.48 1.47 1.45 1.38 1.27 1.22 1.21 1.20 1.19 1.18 1.15 1.14 1.12 1.12 1.06 1.05 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 1 1 1 1 1 1 1 1 1 1 D:yz D:xy D:xy D:yz D:yz D:yz D:yz D:xy D:xy D:xy D:x2-y2 D:yz D:x2-y2 D:x2-y2 D:x2-y2 D:xy D:yz D:yz P:y D:z2 D:x2-y2 P:y D:xy P:y P:y P:y P:y P:y P:y P:y P:y P:y -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 75 65 63 71 79 66 80 74 76 72 73 67 72 74 64 79 70 76 58 68 70 48 67 19 30 20 36 31 42 49 11 57 W W W W W W W W W W W W W W W W W W O W W O W O O O O O O O O O -2.181 0.00 345 A 5.38 4.79 3.98 3.72 3.15 2.81 2.35 2.31 2.20 2.19 2.11 2.07 1.95 1.66 1.49 1.42 1.42 1.42 1.39 1.37 1.36 1.26 1.19 1.16 1.12 1.05 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 1 1 1 1 1 D:yz D:yz D:yz D:yz D:yz D:yz P:y D:yz D:xy D:yz P:y P:y P:y D:xy D:z2 D:z2 P:y P:y D:xy D:x2-y2 D:z2 D:z2 D:x2-y2 D:xy D:xz D:xy P:y D:z2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 71 75 80 63 66 72 58 65 77 74 31 48 19 68 66 78 36 4 78 64 68 80 72 69 71 66 11 69 W W W W W W O W W W O O O W W W O O W W W W W W W W O W -2.181 0.00 346 A 5.52 5.47 5.22 4.06 3.35 3.15 2.67 2.07 2.06 1.94 1.88 1.78 1.76 1.74 1.64 1.53 1.48 1.47 1.32 1.31 1.25 1.24 1.19 1.16 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 1 1 1 D:xy D:xy D:xy D:xy D:yz D:xy P:y D:yz P:y P:y P:y D:xy P:y D:xz D:x2-y2 P:z D:xy P:z D:x2-y2 P:y D:x2-y2 D:xz D:yz D:x2-y2 D:yz D:xz -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -9.877 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 79 76 67 70 64 65 20 73 30 49 57 63 11 73 67 3 74 35 74 42 72 78 74 70 65 76 W W W W W W O W O O O W O W W O W O W O W W W W W W -2.168 0.00 347 A 8.43 8.37 3.00 2.98 2.78 2.64 2.39 2.20 2.19 1.63 1.50 1.46 1.43 1.41 1.31 1.30 1.26 1.24 1.24 1.23 1.16 1.13 1.10 1.07 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 P:x P:x D:yz D:yz D:yz D:yz D:xy D:xy D:x2-y2 D:xy D:xy P:z P:z P:y P:y D:xy D:yz D:xy D:x2-y2 D:yz P:y P:x P:y P:x D:yz P:y -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -6.787 -6.787 -9.877 -9.877 -4.271 -4.271 9.953 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 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 1.33 1.33 0.80 0.80 0.00 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 62 61 75 80 66 71 76 67 73 75 74 62 61 48 58 80 74 61 64 65 19 40 31 29 77 8 Se Se W W W W W W W W W Se Se O O W W Se W W O O O O W O -2.166 0.00 348 A 8.54 8.52 4.39 3.83 3.70 3.68 2.38 2.09 1.99 1.75 1.56 1.56 1.40 1.39 1.33 1.31 1.31 1.27 1.26 1.22 1.21 1.11 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 P:z P:z D:xy D:yz D:xy D:yz D:yz D:xy D:yz D:xy P:x P:x D:xy P:y D:x2-y2 P:y D:yz P:z P:y D:yz P:y P:x D:yz -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -6.787 -6.787 -4.271 -9.877 -4.271 -9.877 9.953 -9.877 -9.877 -4.271 -9.877 -9.877 9.953 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.00 1.33 1.33 0.80 1.33 1.33 0.00 62 61 79 72 70 63 65 76 74 67 62 61 77 57 69 36 62 1 30 64 4 28 61 Se Se W W W W W W W W Se Se W O W O Se O O W O O Se -1.987 0.00 349 A 5.17 4.77 4.30 4.14 3.78 3.57 2.52 2.43 2.40 1.85 1.80 1.73 1.72 1.39 1.39 1.36 1.28 1.26 1.25 1.20 1.20 1.17 1.17 1.12 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 1 1 1 D:yz D:yz D:xy D:xy D:yz D:yz D:x2-y2 D:xy D:xy D:z2 D:xz D:yz D:z2 D:xy P:x D:yz D:xz P:x D:x2-y2 D:yz P:y P:y P:y D:xz P:x P:z -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -9.877 -9.877 -4.271 -9.877 -9.877 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 1.33 1.33 0.80 1.33 1.33 79 70 63 72 76 67 73 74 65 64 68 65 73 64 5 72 77 37 64 74 54 25 38 78 12 59 W W W W W W W W W W W W W W O W W O W W O O O W O O -1.985 0.00 350 A 5.14 4.18 3.44 3.09 2.65 2.52 2.45 2.33 2.33 2.03 2.01 1.86 1.82 1.77 1.51 1.47 1.27 1.22 1.19 1.17 1.15 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 D:xy D:xy D:xy D:xy D:yz D:xz D:yz D:yz D:z2 D:xy D:xz D:yz D:xy D:yz D:z2 D:z2 D:yz D:yz D:xy D:yz P:x P:y D:xy -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 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 1.33 1.33 0.80 80 71 75 66 67 69 75 66 68 65 78 76 74 71 77 78 80 77 63 70 29 44 72 W W W W W W W W W W W W W W W W W W W W O O W -1.946 0.00 351 A 8.65 8.59 3.87 3.86 2.23 2.02 1.86 1.70 1.68 1.64 1.50 1.50 1.48 1.40 1.28 1.22 1.22 1.16 1.13 1.09 1.00 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 S S P:x P:x P:z D:xz P:z P:z D:x2-y2 D:xz P:z D:xz D:xz D:z2 D:z2 D:z2 D:z2 D:xz D:x2-y2 -6.787 -6.787 -18.459 -18.459 -9.877 -9.877 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 1.33 1.33 2.00 2.00 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 62 61 61 62 40 8 26 75 55 56 68 65 27 66 71 73 64 79 67 74 69 Se Se Se Se O O O W O O W W O W W W W W W W W -1.758 0.00 352 A 5.77 5.52 5.05 4.55 4.39 4.29 2.74 2.14 2.03 1.83 1.76 1.69 1.60 1.56 1.47 1.33 1.29 1.28 1.24 1.24 1.22 1.20 1.08 1.08 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 D:yz D:xy D:yz D:xy D:yz D:xy D:yz D:xy D:x2-y2 D:xy D:x2-y2 D:xy D:xy P:x D:xy P:z P:y P:z P:x P:y P:z P:z P:y D:z2 P:z -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 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 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 63 70 65 64 72 67 74 69 68 68 69 79 77 32 78 1 30 5 22 4 9 12 20 74 37 W W W W W W W W W W W W W O W O O O O O O O O W O -1.757 0.00 353 A 4.71 3.98 3.35 3.23 3.14 3.11 3.04 3.00 2.26 1.88 1.87 1.47 1.44 1.40 1.39 1.33 1.22 1.20 1.19 1.17 1.13 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 D:yz D:yz D:yz D:yz D:xy D:yz D:xy D:xy D:xy D:xy D:yz P:y P:y D:yz D:x2-y2 D:z2 P:z D:xy P:x P:x D:xy D:xy P:z D:xy -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -9.877 -4.271 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 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 69 71 66 64 75 68 80 66 67 71 65 31 19 80 71 68 3 76 14 29 65 79 21 70 W W W W W W W W W W W O O W W W O W O O W W O W -1.757 0.00 354 A 6.07 4.66 4.35 4.09 3.03 2.89 2.47 1.97 1.89 1.87 1.85 1.84 1.81 1.77 1.49 1.47 1.45 1.41 1.22 1.21 1.17 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 D:xy D:xy P:x P:x D:xy D:xy D:xy P:y D:yz D:x2-y2 D:xy D:yz P:y D:xy P:y P:y D:x2-y2 D:xy D:yz P:y D:x2-y2 D:yz P:y -4.271 -4.271 -6.787 -6.787 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 79 76 62 61 77 73 78 57 72 73 64 80 35 67 49 36 70 63 71 59 72 77 20 W W Se Se W W W O W W W W O W O O W W W O W W O -1.756 0.00 355 A 6.09 4.34 4.19 4.04 3.48 3.13 2.49 2.14 2.08 1.95 1.65 1.60 1.54 1.49 1.44 1.43 1.37 1.31 1.27 1.14 1.13 1.06 1.05 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 D:yz P:z P:z D:yz D:yz D:yz D:xy P:y D:xy D:yz P:y P:y D:yz D:xy P:y D:yz D:x2-y2 D:yz D:z2 D:z2 D:yz P:x D:x2-y2 D:z2 -4.271 -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 75 62 61 77 78 80 65 48 74 74 58 47 73 76 42 71 74 66 80 78 69 43 72 66 W Se Se W W W W O W W O O W W O W W W W W W O W W -1.725 0.00 356 A 4.29 4.15 3.42 3.09 2.81 2.29 1.94 1.80 1.65 1.65 1.56 1.48 1.47 1.23 1.15 1.13 1.11 1.10 1.07 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 D:z2 D:z2 D:xz D:xz D:xz D:x2-y2 D:xz P:y P:y D:yz D:yz D:xy D:x2-y2 D:yz D:xy D:x2-y2 P:x D:xy D:yz D:yz D:xy -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 73 64 78 69 77 68 68 62 61 72 74 66 77 65 80 69 45 75 69 63 71 W W W W W W W Se Se W W W W W W W O W W W W -1.723 0.00 357 A 3.97 3.42 2.86 2.48 2.37 2.34 2.34 2.26 2.25 2.10 2.09 1.99 1.95 1.83 1.55 1.54 1.53 1.46 1.40 1.31 1.31 1.30 1.29 1.17 1.16 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 1 1 1 1 D:yz D:xy D:yz D:xy D:yz D:xy D:xy D:yz D:yz D:yz D:xy D:xy D:xy D:xy D:xy P:z P:z D:yz D:yz D:xy P:x D:xz P:x D:yz D:yz P:x P:x -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -9.877 -9.877 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 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 64 77 73 78 80 67 68 66 71 75 70 76 69 79 74 3 35 69 72 65 17 73 46 63 65 18 47 W W W W W W W W W W W W W W W O O W W W O W O W W O O -1.576 0.00 358 A 2.99 2.97 2.97 2.93 2.80 2.58 2.52 2.27 2.12 2.06 2.00 1.94 1.84 1.73 1.71 1.65 1.60 1.31 1.27 1.21 1.09 1.08 1.08 1.05 1.05 1.04 1.03 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 1 1 1 D:yz D:yz D:xy D:yz D:xy D:xy D:yz D:xy D:yz D:xy D:xy D:xy D:yz D:yz D:xy D:xy D:xy D:x2-y2 D:xy D:yz D:yz P:y D:x2-y2 P:y D:x2-y2 P:y P:y P:y -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -9.877 -9.877 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 1.33 0.80 1.33 0.80 1.33 1.33 1.33 64 75 76 71 79 77 73 65 80 67 68 78 66 63 63 69 70 72 74 74 72 36 70 20 67 58 30 11 W W W W W W W W W W W W W W W W W W W W W O W O W O O O -1.471 0.00 359 A 8.88 8.60 3.83 2.81 2.68 2.20 2.18 1.81 1.50 1.47 1.27 1.25 1.18 1.14 1.13 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z D:xz D:xz D:xz D:yz D:yz D:xz D:xz D:xy D:xz D:yz D:xz D:z2 P:x D:xz -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 1.33 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 1.33 0.80 62 61 75 66 80 71 66 71 67 76 76 80 65 65 48 74 Se Se W W W W W W W W W W W W O W -1.471 0.00 360 A 4.75 4.63 3.48 3.37 2.80 2.53 2.25 2.17 2.10 2.01 1.92 1.85 1.71 1.49 1.42 1.30 1.27 1.25 1.17 1.12 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 P:x P:x D:z2 D:x2-y2 D:z2 D:xz P:x P:x P:y D:xz D:xy D:yz D:z2 D:x2-y2 P:x D:xz D:xz D:xy D:xz P:z P:z -4.271 -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -9.877 -6.787 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 72 61 62 63 63 65 80 38 6 62 71 74 63 74 65 4 74 65 72 66 39 61 W Se Se W W W W O O Se W W W W W O W W W W O Se -1.468 0.00 361 A 4.43 4.32 4.31 3.41 3.38 2.91 2.54 1.85 1.75 1.68 1.64 1.58 1.56 1.55 1.53 1.52 1.36 1.33 1.33 1.32 1.29 1.27 1.22 1.12 1.12 1.09 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 D:z2 D:z2 P:x D:z2 D:z2 P:x P:y D:x2-y2 D:xz D:xz P:z D:xz P:z D:xz P:x D:xy P:z D:xy D:x2-y2 P:x D:xz P:z D:xz P:x D:xz P:z -4.271 -4.271 -6.787 -4.271 -4.271 -6.787 -6.787 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 79 70 62 76 67 61 61 70 75 67 57 80 20 66 25 76 30 79 67 40 74 49 63 54 76 23 W W Se W W Se Se W W W O W O W O W O W W O W O W O W O -1.430 0.00 362 A 6.60 5.41 3.59 3.47 3.02 2.95 2.93 2.31 2.11 2.09 2.01 1.96 1.94 1.85 1.84 1.59 1.43 1.24 1.18 1.14 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 D:z2 P:x P:x P:z D:xz D:x2-y2 D:xz P:x D:z2 P:z P:x D:z2 D:xz P:z P:z P:z P:z D:x2-y2 D:xz -4.271 -4.271 -4.271 -6.787 -6.787 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -9.877 -9.877 -6.787 -6.787 -4.271 -4.271 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 67 65 67 62 61 20 71 65 66 6 63 11 25 70 65 13 24 62 61 73 80 W W W Se Se O W W W O W O O W W O O Se Se W W -1.430 0.00 363 A 5.33 4.80 4.63 3.72 3.55 3.45 2.82 2.63 2.30 2.20 2.13 1.71 1.57 1.45 1.36 1.20 1.16 1.15 1.13 1.11 1.11 1.10 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 D:z2 D:z2 D:xz D:xz P:z P:z D:xz D:xz D:xz D:x2-y2 P:z P:z P:z P:x P:x P:z D:z2 P:x D:z2 P:x D:x2-y2 D:x2-y2 P:x -4.271 -4.271 -4.271 -4.271 -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -9.877 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 63 70 71 66 62 61 70 75 80 63 30 23 7 19 31 4 66 4 68 25 69 68 6 W W W W Se Se W W W W O O O O O O W O W O W W O -1.429 0.00 364 A 6.38 5.96 5.95 5.82 3.89 3.46 3.43 3.04 3.00 2.93 2.64 2.42 2.35 2.24 1.69 1.63 1.59 1.46 1.31 1.27 1.07 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 D:z2 D:z2 D:z2 D:xz D:z2 D:x2-y2 P:x P:x D:x2-y2 P:z P:z D:xz P:x P:z P:x P:z D:xz D:x2-y2 P:x D:x2-y2 P:z P:z D:z2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -9.877 -4.271 -6.787 -9.877 -6.787 -9.877 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -4.271 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 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 72 74 79 76 76 72 38 54 74 49 57 79 61 42 62 36 74 79 36 73 44 39 65 W W W W W W O O W O O W Se O Se O W W O W O O W -1.427 0.00 365 A 10.85 8.40 6.49 5.93 3.12 2.91 2.51 1.98 1.93 1.87 1.75 1.61 1.52 1.44 1.43 1.35 1.34 1.28 1.23 1.23 1.10 1.08 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 D:xz D:xz D:xz D:xz P:x P:x D:z2 P:x P:z P:x D:xz P:z D:xz P:z D:z2 P:z D:z2 D:xz D:z2 D:xz D:xz P:x D:xz D:xz -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -9.877 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 4.588 -4.271 -4.271 -4.271 -9.877 4.588 -4.271 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.00 0.80 0.80 0.80 1.33 0.00 0.80 80 75 71 66 58 48 72 31 52 19 76 39 79 53 75 23 63 80 79 67 70 44 75 74 W W W W O O W O O O W O W O W O W W W W W O W W -1.376 0.00 366 A 5.68 4.03 3.28 2.51 2.42 2.18 2.08 1.73 1.73 1.68 1.68 1.65 1.65 1.62 1.59 1.52 1.46 1.44 1.36 1.33 1.24 1.22 1.14 1.12 1.08 1.08 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 1 1 D:x2-y2 D:x2-y2 D:z2 D:z2 D:xz D:xz D:z2 D:xy D:z2 D:z2 D:z2 P:x D:z2 D:xz D:x2-y2 D:z2 P:x D:yz P:z D:x2-y2 D:x2-y2 P:z P:z D:x2-y2 D:x2-y2 D:xz P:z -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 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 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 73 64 68 77 69 78 78 64 76 79 70 3 67 68 69 69 35 77 46 78 71 17 18 68 63 77 47 W W W W W W W W W W W O W W W W O W O W W O O W W W O -1.214 0.00 367 A 4.56 3.86 3.78 3.40 3.34 3.00 2.64 2.29 2.29 2.18 1.94 1.93 1.86 1.73 1.70 1.62 1.56 1.54 1.50 1.43 1.40 1.40 1.35 1.35 1.33 1.32 1.15 1.14 1.09 1.02 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 D:z2 D:xy D:z2 D:x2-y2 D:x2-y2 D:yz D:z2 D:z2 D:x2-y2 D:xy D:yz P:y D:xy P:x P:x P:z D:xz P:y D:xz P:x P:x P:z P:y D:yz D:xz D:yz P:x D:yz P:y D:xy P:z P:z -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -9.877 -4.271 -9.877 -4.271 -6.787 -6.787 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -6.787 -6.787 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 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 68 78 78 73 69 77 77 69 64 69 69 2 64 47 18 46 73 45 78 61 62 17 34 64 64 73 3 66 16 74 61 62 W W W W W W W W W W W O W O O O W O W Se Se O O W W W O W O W Se Se -1.213 0.00 368 A 6.01 4.82 4.77 3.09 3.01 2.48 2.24 2.21 2.06 2.05 1.99 1.92 1.83 1.77 1.72 1.66 1.62 1.51 1.47 1.44 1.42 1.32 1.21 1.19 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 1 1 1 D:xy D:xz D:yz D:xz D:x2-y2 D:xz D:z2 P:x P:x D:xz P:y P:y D:xy P:z D:yz D:yz P:z D:x2-y2 P:z P:z D:x2-y2 D:x2-y2 D:z2 P:z P:x P:x -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -9.877 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -6.787 -6.787 -4.271 -4.271 -4.271 -9.877 -6.787 -6.787 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 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 77 73 64 68 68 64 78 46 17 77 41 10 68 3 73 69 35 73 61 62 69 78 69 18 61 62 W W W W W W W O O W O O W O W W O W Se Se W W W O Se Se -1.180 0.00 369 A 2.81 2.52 2.52 2.50 2.48 2.36 2.32 2.28 2.21 2.20 2.15 2.05 1.92 1.92 1.77 1.72 1.67 1.54 1.50 1.39 1.22 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy P:y D:xz D:xy P:y D:xz D:z2 D:z2 D:yz D:xy D:yz D:yz D:xy D:xz D:yz D:yz D:yz D:yz D:xz D:yz S S -4.271 -6.787 -4.271 -4.271 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -18.459 -18.459 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 0.80 2.00 2.00 75 62 78 80 61 69 73 64 67 71 65 79 66 77 63 76 74 72 68 70 62 61 W Se W W Se W W W W W W W W W W W W W W W Se Se -1.038 0.00 370 A 6.63 3.80 3.53 3.31 2.95 2.77 2.58 2.43 2.43 2.21 1.66 1.50 1.38 1.35 1.32 1.26 1.16 1.15 1.15 1.13 1.10 1.08 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 D:z2 D:x2-y2 D:xy D:xz D:yz D:xz D:z2 D:z2 D:xz P:x D:x2-y2 P:z D:z2 P:x D:yz D:x2-y2 P:z D:xz D:x2-y2 P:x P:z -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -9.877 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 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 73 68 64 64 69 77 78 78 77 68 3 69 46 69 35 69 68 18 77 78 16 17 W W W W W W W W W W O W O W O W W O W W O O -0.914 0.00 371 A 7.28 7.25 6.29 4.36 3.12 2.66 2.50 2.39 1.93 1.88 1.57 1.30 1.30 1.27 1.25 1.22 1.15 1.14 1.14 1.11 1.05 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 D:yz D:yz D:xy D:xz D:xy D:xy P:z P:z P:y P:y D:xy D:x2-y2 P:y D:x2-y2 D:x2-y2 D:xy P:y D:xy D:xz -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 62 61 64 73 78 73 77 69 35 3 2 34 68 69 41 67 70 65 10 76 64 Se Se W W W W W W O O O O W W O W W W O W W -0.914 0.00 372 A 7.33 7.27 3.43 3.40 2.29 2.24 2.23 2.09 2.08 1.93 1.82 1.79 1.58 1.50 1.43 1.41 1.19 1.17 1.03 1.03 1.03 1.02 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 D:yz D:xy D:yz D:xy D:z2 D:yz D:xy P:y D:z2 D:yz P:y D:yz D:yz D:xy P:x D:x2-y2 D:xy P:y D:z2 P:x -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -9.877 1.33 1.33 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 0.80 1.33 0.80 0.80 1.33 0.80 1.33 62 61 69 77 77 68 78 78 64 45 68 68 16 71 75 78 17 73 69 8 80 46 Se Se W W W W W W W O W W O W W W O W W O W O -0.652 0.00 373 A 6.67 6.66 3.49 3.47 2.57 2.38 2.32 2.14 2.14 2.04 1.94 1.92 1.81 1.64 1.62 1.51 1.43 1.32 1.25 1.25 1.24 1.21 1.19 1.18 1.08 1.08 1.05 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 P:y P:y S S P:x D:xz P:x P:z D:xz D:xz D:xz P:z P:z P:z D:xz D:xz D:z2 D:z2 D:z2 D:z2 D:xz D:x2-y2 D:z2 D:z2 D:xz D:x2-y2 D:x2-y2 D:xy P:x -6.787 -6.787 -18.459 -18.459 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 1.33 1.33 2.00 2.00 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 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 61 62 61 62 40 71 8 26 80 76 67 55 56 27 66 75 63 74 72 70 70 72 65 79 79 74 73 64 25 Se Se Se Se O W O O W W W O O O W W W W W W W W W W W W W W O -0.389 0.00 374 A 7.29 7.19 2.61 2.60 2.54 2.47 1.99 1.98 1.89 1.83 1.54 1.37 1.36 1.36 1.35 1.32 1.26 1.20 1.14 1.11 1.11 1.08 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:y P:y D:xz D:xz D:z2 D:xz D:xz D:z2 D:x2-y2 D:z2 D:x2-y2 S S D:z2 D:xz P:x P:x D:xz D:x2-y2 D:z2 P:z D:z2 P:z -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -18.459 -18.459 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 2.00 2.00 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 62 61 79 76 75 67 70 66 65 71 63 61 62 80 80 54 25 71 74 74 7 65 39 Se Se W W W W W W W W W Se Se W W O O W W W O W O -0.176 0.00 375 A 3.08 3.01 2.93 2.90 2.83 2.52 2.43 2.42 2.36 2.15 1.88 1.85 1.84 1.50 1.42 1.41 1.07 1.05 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:xz D:xz D:x2-y2 D:z2 D:xz D:xz D:z2 D:xz D:z2 D:z2 D:z2 D:xz D:z2 D:xz D:xy -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 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 79 80 66 75 65 70 63 71 74 67 76 72 72 76 63 67 65 75 74 64 W W W W W W W W W W W W W W W W W W W W 0.150 0.00 376 A 9.40 5.75 4.28 3.42 2.96 2.72 2.08 2.05 1.92 1.91 1.83 1.78 1.60 1.51 1.48 1.25 1.23 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:yz D:xy P:z P:z D:x2-y2 D:x2-y2 D:x2-y2 D:xy D:xz D:yz D:x2-y2 D:x2-y2 P:y D:xy P:y D:xz P:y -4.271 -4.271 -4.271 -4.271 -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -4.271 -9.877 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 64 73 73 68 61 62 77 65 63 69 77 64 78 79 1 72 9 68 28 W W W W Se Se W W W W W W W W O W O W O 0.152 0.00 377 A 6.82 3.86 3.74 2.90 2.74 2.54 2.51 2.04 1.98 1.90 1.73 1.65 1.65 1.61 1.46 1.42 1.42 1.24 1.13 1.12 1.12 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 D:z2 D:z2 D:z2 P:x P:x D:z2 D:yz D:xz D:x2-y2 D:yz D:xy D:z2 D:xy P:y D:xz D:xz P:y D:x2-y2 D:yz D:xy D:x2-y2 D:z2 D:yz -4.271 -4.271 -4.271 -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 0.80 0.80 0.80 1.33 1.33 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 0.80 0.80 0.80 0.80 69 78 77 61 62 68 78 68 78 68 69 71 68 29 77 69 14 64 80 73 76 75 77 W W W Se Se W W W W W W W W O W W O W W W W W W 0.157 0.00 378 A 6.45 5.48 4.58 3.34 2.76 2.68 2.22 2.17 2.10 1.98 1.84 1.74 1.69 1.46 1.39 1.18 1.17 1.09 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:xy D:xz D:x2-y2 D:xz D:yz D:x2-y2 D:xy D:xy D:x2-y2 D:yz D:x2-y2 D:xz D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:xy P:y P:x -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 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 73 68 64 77 73 64 70 77 69 78 78 72 77 67 79 63 76 79 47 28 W W W W W W W W W W W W W W W W W W O O 0.157 0.00 379 A 3.74 3.52 3.39 3.20 3.00 2.54 2.42 2.41 2.30 2.21 1.65 1.55 1.29 1.18 1.16 1.15 1.14 1.13 1.12 1.11 1.05 1.05 1.02 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 D:z2 D:yz D:xy D:yz D:z2 D:xy D:z2 D:yz D:x2-y2 D:xy D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:yz P:z P:z D:z2 D:xz D:x2-y2 D:xz P:z D:x2-y2 D:z2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -4.271 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 0.80 0.80 0.80 0.80 1.33 0.80 0.80 69 68 73 78 77 69 78 77 78 78 64 64 75 65 74 69 14 29 80 69 80 68 60 66 75 W W W W W W W W W W W W W W W W O O W W W W O W W 0.159 0.00 380 A 3.55 3.51 3.17 2.98 2.52 2.50 2.47 2.24 2.03 2.00 1.82 1.78 1.75 1.50 1.46 1.44 1.42 1.39 1.27 1.19 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 P:y P:y D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:xz D:z2 D:xz D:z2 D:xz D:xz D:z2 D:xz D:xz D:z2 D:z2 D:xy D:xy D:yz D:xz -6.787 -6.787 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 1.33 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 0.80 0.80 0.80 0.80 0.80 0.80 62 61 75 80 71 66 65 70 74 79 67 63 72 72 67 76 76 63 64 73 77 65 Se Se W W W W W W W W W W W W W W W W W W W W 0.251 0.00 381 A 2.42 2.42 2.41 2.40 2.40 2.39 2.23 2.21 2.20 2.20 2.19 2.19 2.19 2.18 2.18 2.18 2.18 2.18 2.17 1.69 1.65 1.59 1.59 1.57 1.57 1.57 1.56 1.42 1.31 1.07 1.01 1.01 1.00 1.00 3 3 3 3 3 3 1 3 3 3 3 3 3 3 3 3 3 3 3 1 1 2 2 2 2 2 2 1 1 1 1 2 2 2 S S S S S S D:xy S S S S S S S S S S S S D:yz D:yz S S S S S S D:xy D:yz D:xy D:yz S S S 1.582 1.582 1.582 1.582 1.582 1.582 -4.271 1.582 1.582 1.582 1.582 1.582 1.582 1.582 1.582 1.582 1.582 1.582 1.582 -4.271 -4.271 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 -4.271 -4.271 -4.271 -4.271 -6.225 -6.225 -6.225 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 0.80 0.80 2.00 2.00 2.00 69 78 64 68 77 73 73 63 72 65 70 79 74 71 67 76 80 66 75 68 78 69 78 64 77 68 73 64 77 69 69 63 72 65 W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W 0.375 0.00 382 A 7.64 6.54 5.65 5.17 2.53 2.13 2.00 1.86 1.85 1.71 1.61 1.56 1.55 1.55 1.39 1.34 1.34 1.22 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:z2 D:xy P:z P:z D:z2 D:z2 P:z P:z D:xy D:z2 D:z2 D:z2 D:z2 D:z2 D:xz -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 80 75 71 66 67 76 66 25 54 71 79 6 38 71 65 80 70 75 74 75 W W W W W W W O O W W O O W W W W W W W 0.378 0.00 383 A 5.45 4.81 4.59 4.36 3.94 3.84 3.10 3.02 2.86 2.83 1.65 1.53 1.44 1.43 1.38 1.32 1.25 1.24 1.13 1.12 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xz D:z2 D:z2 D:xz D:z2 D:xz D:z2 D:xz D:z2 D:xz D:x2-y2 D:yz P:x D:x2-y2 P:x P:x P:x D:z2 D:xz D:x2-y2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 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 1.33 0.80 0.80 0.80 63 72 65 67 76 74 79 79 70 70 65 67 72 74 7 63 13 39 44 74 76 70 W W W W W W W W W W W W W W O W O O O W W W 0.511 0.00 384 A 2.75 2.65 2.58 2.24 2.22 2.21 2.20 2.20 2.19 2.18 1.99 1.82 1.74 1.68 1.67 1.66 1.57 1.57 1.56 1.50 1.46 1.40 1.34 1.30 1.21 1.19 1.14 1.00 1 1 1 1 3 3 3 3 3 3 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 D:xy P:y P:y D:yz S S S S S S D:yz D:x2-y2 D:x2-y2 S S S S S S P:x P:x P:z D:xy D:xy D:x2-y2 D:yz P:z P:z -4.271 -6.787 -6.787 -4.271 1.582 1.582 1.582 1.582 1.582 1.582 -4.271 -4.271 -4.271 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 0.80 1.33 1.33 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.80 2.00 2.00 2.00 2.00 2.00 2.00 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 73 61 62 68 64 69 78 68 73 77 78 77 64 78 73 77 69 64 68 40 8 26 64 69 78 77 56 55 W Se Se W W W W W W W W W W W W W W W W O O O W W W W O O 0.539 0.00 385 A -5.16 -5.16 3.23 3.23 3.22 3.13 3.12 3.11 3.11 2.47 2.35 2.08 2.03 1.87 1.49 1.46 1.46 1.45 1.45 1.45 1.45 1.44 1.43 1.43 1.43 1.42 1.42 1.42 1.41 1.41 1.41 1.36 1.34 1.24 1.24 1.21 1.17 1.16 1.16 1.16 1.11 1.10 1.10 1.09 2 2 3 3 3 1 3 3 3 1 1 1 1 1 1 3 3 3 3 3 3 1 3 3 3 3 3 1 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 S S S S S D:xy S S S D:yz D:yz D:x2-y2 D:x2-y2 P:x P:z S S S S S S P:y S S S S S D:xy S D:xy D:x2-y2 P:y P:x D:yz S S P:z S S S S S S P:z 3.279 3.279 1.582 1.582 1.582 -4.271 1.582 1.582 1.582 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 1.582 1.582 1.582 1.582 1.582 1.582 -6.787 1.582 1.582 1.582 1.582 1.582 -4.271 1.582 -4.271 -4.271 -6.787 -9.877 -4.271 -18.459 -18.459 -9.877 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 -9.877 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.80 0.80 0.80 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 1.33 1.33 0.80 2.00 2.00 1.33 2.00 2.00 2.00 2.00 2.00 2.00 1.33 61 62 69 68 64 73 78 77 73 68 78 77 64 40 26 71 63 70 65 66 67 61 80 72 79 75 74 69 76 64 78 62 8 77 62 61 55 68 69 64 78 73 77 56 Se Se W W W W W W W W W W W O O W W W W W W Se W W W W W W W W W Se O W Se Se O W W W W W W O 0.571 0.00 386 A 6.33 5.60 5.28 4.72 2.35 2.00 2.00 1.96 1.90 1.86 1.83 1.73 1.68 1.58 1.57 1.44 1.42 1.36 1.26 1.23 1.18 1.17 1.15 1.15 1.10 1.10 1.06 1.05 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 2 1 2 1 2 D:z2 D:z2 D:z2 D:z2 D:x2-y2 D:z2 P:z P:z D:z2 P:z P:z D:x2-y2 D:x2-y2 P:z P:z D:x2-y2 D:xz D:xz D:z2 D:z2 D:xz D:xz P:z P:z P:z D:xz P:z D:xz P:z -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -9.877 -4.271 -4.271 -9.877 -9.877 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 0.089 -4.271 0.089 -4.271 0.089 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 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.00 0.80 0.00 0.80 0.00 71 80 75 66 80 67 58 31 76 19 48 75 71 54 25 66 66 75 79 70 79 63 38 6 80 72 71 70 66 W W W W W W O O W O O W W O O W W W W W W W O O W W W W W 0.573 0.00 387 A 7.28 6.51 6.15 5.80 4.35 4.05 2.46 2.24 2.18 2.16 1.44 1.39 1.35 1.33 1.33 1.25 1.24 1.24 1.21 1.21 1.18 1.17 1.14 1.11 1.08 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 D:xz D:xz D:xz D:xz D:xz D:xz D:xz D:z2 D:z2 D:xz P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x D:z2 D:z2 P:x P:x -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -4.271 -9.877 -9.877 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 63 72 65 74 79 70 67 67 76 76 8 40 42 11 7 13 20 39 49 30 57 44 79 70 36 4 W W W W W W W W W W O O O O O O O O O O O O W W O O 0.708 0.00 388 A 6.23 6.21 5.39 5.37 4.89 4.89 3.94 3.94 3.77 3.75 3.54 3.54 1.92 1.92 1.84 1.79 1.71 1.69 1.27 1.27 1.26 1.25 1.21 1.17 1.14 1.06 3 3 3 3 2 2 2 2 3 3 2 2 2 2 3 3 3 3 3 3 1 3 3 2 2 1 S S S S S S S S S S S S S S S S S S S S D:x2-y2 S S S S D:z2 1.582 1.582 1.582 1.582 -6.225 -6.225 -6.225 -6.225 1.582 1.582 -6.225 -6.225 -6.225 -6.225 1.582 1.582 1.582 1.582 1.582 1.582 -4.271 1.582 1.582 -6.225 -6.225 -4.271 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 2.00 2.00 0.80 63 72 79 70 63 72 79 70 71 80 80 71 76 67 77 68 76 67 75 66 77 64 73 77 68 69 W W W W W W W W W W W W W W W W W W W W W W W W W W 0.709 0.00 389 A 6.29 6.28 5.03 5.02 4.92 4.92 4.25 4.25 4.23 4.23 3.09 3.09 2.27 2.26 1.90 1.90 1.42 1.41 1.34 1.34 1.09 1.09 1.07 3 3 3 3 2 2 3 3 2 2 2 2 3 3 3 3 2 2 2 2 2 2 1 S S S S S S S S S S S S S S S S S S S S S S D:x2-y2 1.582 1.582 1.582 1.582 -6.225 -6.225 1.582 1.582 -6.225 -6.225 -6.225 -6.225 1.582 1.582 1.582 1.582 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 -4.271 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 65 74 66 75 74 65 67 76 75 66 76 67 71 80 69 78 71 80 69 78 79 70 78 W W W W W W W W W W W W W W W W W W W W W W W 0.722 0.00 390 A 8.44 8.43 8.39 8.33 8.29 8.26 4.89 4.86 4.79 4.77 4.74 4.67 4.67 4.66 -3.76 -3.75 -2.34 -2.23 2.02 1.93 1.83 1.49 1.47 1.36 1.28 1.18 1.12 1.06 1.01 3 3 3 3 3 3 1 1 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:y P:y S S S S S S P:y P:y S S P:x S S P:z P:x P:z P:z D:x2-y2 P:z D:x2-y2 D:xy 1.582 1.582 1.582 1.582 1.582 1.582 -6.787 -6.787 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 3.661 3.661 3.279 3.279 -9.877 -18.459 -18.459 -9.877 -9.877 -9.877 -9.877 -4.271 -9.877 -4.271 -4.271 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 1.33 2.00 2.00 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 69 68 64 78 73 77 62 61 78 73 77 69 68 64 62 61 62 61 40 61 62 26 8 55 56 64 27 77 73 W W W W W W Se Se W W W W W W Se Se Se Se O Se Se O O O O W O W W 0.868 0.00 391 A 3.23 3.06 3.03 2.79 2.51 2.34 2.30 1.84 1.77 1.75 1.51 1.41 1.33 1.32 1.27 1.25 1.23 1.22 1.22 1.21 1.19 1.19 1.16 1.14 1.12 1.11 1.10 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 1 1 1 D:x2-y2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:z2 D:x2-y2 D:z2 D:x2-y2 D:xz D:xz D:xz D:yz D:x2-y2 D:xz P:y P:y P:y P:y P:y P:y D:xy D:xy D:xz P:z D:xy P:z P:z -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.271 -4.271 -4.271 -9.877 -4.271 -9.877 -9.877 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 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 76 79 71 75 67 65 80 70 66 63 63 74 64 80 74 65 1 9 28 15 14 29 72 70 73 58 67 19 48 W W W W W W W W W W W W W W W W O O O O O O W W W O W O O 0.872 0.00 392 A 4.36 4.35 3.99 3.84 3.82 3.75 3.64 3.63 2.87 2.85 1.92 1.91 -1.83 -1.82 1.55 1.54 1.53 1.52 1.39 1.39 1.37 1.27 1.24 1.16 1.15 1.14 1.13 1.12 1.11 1.11 1.00 3 3 1 3 3 1 1 1 3 3 3 3 2 2 3 3 2 2 1 1 1 1 1 2 2 1 1 2 1 2 1 S S D:z2 S S D:z2 D:z2 D:z2 S S S S P:z P:z S S S S D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 S S D:xz D:x2-y2 S D:xz S D:xz 1.582 1.582 -4.271 1.582 1.582 -4.271 -4.271 -4.271 1.582 1.582 1.582 1.582 3.661 3.661 1.582 1.582 -6.225 -6.225 -4.271 -4.271 -4.271 -4.271 -4.271 -6.225 -6.225 -4.271 -4.271 -6.225 -4.271 -6.225 -4.271 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.80 0.80 0.80 0.80 0.80 2.00 2.00 0.80 0.80 2.00 0.80 2.00 0.80 66 75 71 71 80 80 66 75 79 70 72 63 61 62 68 77 66 75 79 63 72 77 69 71 80 79 70 79 64 70 70 W W W W W W W W W W W W Se Se W W W W W W W W W W W W W W W W W 0.873 0.00 393 A 4.46 4.46 3.99 3.98 3.58 3.36 2.60 2.58 2.53 2.27 2.25 2.02 -1.83 -1.82 1.61 1.61 1.59 1.58 1.57 1.54 1.53 1.48 1.48 1.44 1.41 1.22 1.21 1.18 1.04 1.03 3 3 3 3 1 1 3 3 1 1 1 1 2 2 3 3 1 1 1 2 2 3 3 1 1 2 2 1 2 2 S S S S D:x2-y2 D:x2-y2 S S D:x2-y2 D:x2-y2 D:xz D:xz P:x P:x S S D:x2-y2 D:xz D:x2-y2 S S S S D:xz D:x2-y2 S S D:x2-y2 S S 1.582 1.582 1.582 1.582 -4.271 -4.271 1.582 1.582 -4.271 -4.271 -4.271 -4.271 3.661 3.661 1.582 1.582 -4.271 -4.271 -4.271 -6.225 -6.225 1.582 1.582 -4.271 -4.271 -6.225 -6.225 -4.271 -6.225 -6.225 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.80 2.00 2.00 0.00 0.00 0.80 0.80 2.00 2.00 0.80 2.00 2.00 65 74 67 76 67 76 63 72 65 74 74 65 61 62 70 79 70 63 78 65 74 64 73 72 79 67 76 64 63 72 W W W W W W W W W W W W Se Se W W W W W W W W W W W W W W W W 0.977 0.00 394 A 3.32 2.79 2.71 2.69 2.47 2.40 2.16 2.16 2.09 1.98 1.97 1.93 1.83 1.58 1.53 1.51 1.43 1.41 1.28 1.22 1.16 1.12 1.06 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 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:x2-y2 D:x2-y2 D:z2 D:z2 D:z2 D:xz D:x2-y2 D:x2-y2 D:xz P:z P:z D:z2 P:x D:x2-y2 P:x D:z2 D:x2-y2 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -4.271 -9.877 -9.877 -4.271 -9.877 -4.271 -9.877 -4.271 -4.271 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 0.80 1.33 0.80 1.33 0.80 0.80 67 70 76 65 79 74 80 72 63 66 71 75 64 75 80 73 29 14 69 15 66 9 78 71 W W W W W W W W W W W W W W W W O O W O W O W W 1.020 0.00 395 A 5.13 5.12 5.11 5.10 5.10 5.09 4.44 4.43 4.43 4.42 4.42 4.40 2.20 2.19 2.18 2.18 2.18 2.17 2.16 2.16 2.15 2.15 2.13 2.12 1.51 1.50 1.50 1.50 1.50 1.49 1.49 1.49 1.48 1.48 1.47 1.46 3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 S S S S S S S S S S S S S 1.582 1.582 1.582 1.582 1.582 1.582 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 1.582 1.582 1.582 1.582 1.582 1.582 1.582 1.582 1.582 1.582 1.582 1.582 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 -6.225 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 73 64 78 68 69 77 78 64 73 69 68 77 71 80 67 79 70 76 66 63 75 72 65 74 71 80 79 70 67 66 63 76 75 72 65 74 W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W