/usr/local/Chem-Apps/rung09_d01 Entering Gaussian System, Link 0=/usr/local/Chem-Apps/Gaussian/g09_d01/g09 Initial command: /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe "/scratch/kji/LSF_74560/Gau-236083.inp" -scrdir="/scratch/kji/LSF_74560/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe PID= 236084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 12-Nov-2015 ****************************************** %chk=dippsnpyrb97d.chk %mem=16gb %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=163840 ---------------------------------------------------------------------- #p b97d/gen pseudo=read guess=read geom=checkpoint pop=(nboread,savenb o) ---------------------------------------------------------------------- 1/4=163840,29=2,38=1/1; 2/4=163840,12=2,40=1/2; 3/4=163840,5=7,11=2,14=-4,16=1,17=8,25=1,30=1,74=-42,116=-2/1,2,3; 4/4=163840,5=1/1; 5/4=163840,5=2,38=6/2; 6/4=163840,7=2,8=2,9=2,10=2,28=1,40=2,73=1/1,7; 99/4=163840,5=1,9=1/99; Leave Link 1 at Thu Nov 12 13:47:00 2015, MaxMem= 2147483648 cpu: 0.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l101.exe) --------- dippsnpyr --------- Structure from the checkpoint file: "dippsnpyrb97d.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Sn,0,0.0308147539,-0.0000652841,0.0329759886 P,0,-0.0148485722,0.0142864112,2.6334816417 P,0,2.6286873654,-0.0137613878,0.1585899669 C,0,-1.5895576077,-0.6848267951,3.339801474 C,0,-2.123630159,-0.0625300127,4.5043126785 C,0,-3.3068593713,-0.5578018642,5.0666969039 H,0,-3.7189115208,-0.0617261713,5.9442759227 C,0,-3.9541401038,-1.6683960015,4.5320186464 C,0,-3.3787618797,-2.3333489136,3.4515453803 H,0,-3.8550557213,-3.2301455167,3.0597064353 C,0,-2.1932608169,-1.8795173553,2.8562760683 C,0,-1.4277851775,1.0893435787,5.2302212063 H,0,-0.4956998589,1.308878942,4.7032492298 C,0,-2.2535403735,2.3885149084,5.2501500454 H,0,-2.413745921,2.7704883418,4.2367525205 H,0,-1.7233667239,3.1585930542,5.8273699842 H,0,-3.2332299953,2.2248597878,5.7208518901 C,0,-1.0398748968,0.6651461897,6.6621184408 H,0,-1.9328771209,0.4628247964,7.2684924725 H,0,-0.4701675799,1.4678414018,7.1507868371 H,0,-0.4245395054,-0.2436105518,6.646503039 C,0,-1.6246418751,-2.7135699126,1.7083802558 H,0,-0.6102397701,-2.3636225203,1.4886879602 C,0,-1.4764087971,-4.2036850745,2.0779927997 H,0,-0.8967338395,-4.3226829467,3.0010239388 H,0,-0.9550547286,-4.729580528,1.2677121418 H,0,-2.4553177922,-4.6793912964,2.2223898753 C,0,-2.4764163387,-2.567710023,0.4305153032 H,0,-3.4777222513,-2.9890587782,0.5955986926 H,0,-2.0055593056,-3.1025903743,-0.4060896697 H,0,-2.5966891779,-1.5155025391,0.1441278571 C,0,-0.4203059634,1.8110807435,2.1776631235 C,0,0.6450469921,2.7551778167,2.3570526943 C,0,0.4119742038,4.1112987126,2.108625439 H,0,1.2179972118,4.8235701311,2.2695789508 C,0,-0.8296995042,4.5707509402,1.6713342 C,0,-1.8507694818,3.6573645698,1.4425428209 H,0,-2.8129190133,4.0081730755,1.0741349795 C,0,-1.6757059588,2.2816108169,1.6602074132 C,0,2.0271409807,2.362598985,2.8803796832 H,0,2.1386069309,1.2787693971,2.7824000449 C,0,3.1835531305,2.9977772907,2.0851512931 H,0,3.0973454477,2.783977213,1.0147230539 H,0,4.135777477,2.5816347097,2.4386300979 H,0,3.2223699395,4.0873749414,2.2190799229 C,0,2.1483911826,2.7146777916,4.3776431493 H,0,2.0261363898,3.796656097,4.5272624707 H,0,3.1376100843,2.4223142842,4.7563020353 H,0,1.385388377,2.1973849788,4.9708880838 C,0,-2.8623734173,1.3873816064,1.2920081325 H,0,-2.5652801597,0.3447988519,1.4141680798 C,0,-4.0811196633,1.6219289096,2.2069720616 H,0,-3.8472295367,1.39599878,3.2486530813 H,0,-4.9085247815,0.9722195139,1.8920061792 H,0,-4.4176227753,2.6656478409,2.1366460043 C,0,-3.292395638,1.5847980749,-0.1793728734 H,0,-3.7136807628,2.5864951106,-0.3369292871 H,0,-4.0669660114,0.8494146976,-0.4363194231 H,0,-2.4489712642,1.4554329316,-0.8692044974 C,0,3.4369283838,0.685077229,-1.3664292172 C,0,4.6341785376,0.0628990095,-1.822562348 C,0,5.2730842639,0.5579849264,-2.9663680982 H,0,6.1759895313,0.0620173549,-3.3196394619 C,0,4.7818871499,1.6682642463,-3.6477498931 C,0,3.6657186154,2.3330835289,-3.1449262144 H,0,3.3058398004,3.229639322,-3.6462386163 C,0,2.9938355357,1.8794198241,-2.0010382264 C,0,5.3129645974,-1.0886268882,-1.0801491454 H,0,4.726003686,-1.3078522187,-0.1845469433 C,0,5.3870963676,-2.3881162364,-1.9023061075 H,0,4.3864109364,-2.7702379068,-2.1284922907 H,0,5.9283397865,-3.1579390573,-1.3351062016 H,0,5.9210408776,-2.224800158,-2.8490732163 C,0,6.7163070308,-0.664135974,-0.5993337422 H,0,7.3799192907,-0.4620764199,-1.4507257511 H,0,7.1666331256,-1.4665652194,0.001495547 H,0,6.6602922452,0.2448470021,0.0133102348 C,0,1.8107711518,2.7132777015,-1.5094477796 H,0,1.5248837561,2.3635385385,-0.5116027932 C,0,2.1694187323,4.2035447674,-1.3376679183 H,0,3.0522352709,4.322991021,-0.6984971619 H,0,1.3264145288,4.7293524427,-0.8709822655 H,0,2.3778477273,4.6789926664,-2.305096526 C,0,0.5917909408,2.5667840107,-2.4434482121 H,0,0.8223187787,2.9879201847,-3.4318311331 H,0,-0.274161025,3.1015254805,-2.0288552492 H,0,0.3142673386,1.5144509083,-2.5820248522 C,0,2.2009359065,-1.8107769866,-0.2754752444 C,0,2.3101417568,-2.7545493968,0.7996347113 C,0,2.0778581956,-4.1107915462,0.5511257789 H,0,2.1856432254,-4.8228037894,1.3661895052 C,0,1.7232390738,-4.5706858162,-0.7164785736 C,0,1.561907111,-3.6576393989,-1.7506568149 H,0,1.25763704,-4.0087962528,-2.7348479228 C,0,1.7673007462,-2.2817893452,-1.5620637726 C,0,2.7414916753,-2.3614773495,2.2130021646 H,0,2.6362266182,-1.277633601,2.3174736182 C,0,1.8721428277,-2.9964722252,3.3148809526 H,0,0.8096650542,-2.7828136668,3.1585330956 H,0,2.1623090936,-2.580046937,4.2881463946 H,0,2.0033439377,-4.0860437142,3.3626851116 C,0,4.2276201873,-2.7132393961,2.4324179749 H,0,4.3851345814,-3.7952270164,2.3206095108 H,0,4.5404665197,-2.4204805855,3.4442626247 H,0,4.8695801791,-2.1960744492,1.7098319906 C,0,1.4777396976,-1.3879731973,-2.7706327966 H,0,1.5798274119,-0.3452721428,-2.4664534663 C,0,2.4709555162,-1.6226043447,-3.9264774474 H,0,3.494939868,-1.396375236,-3.6246118471 H,0,2.2109733752,-0.9731724039,-4.7729837126 H,0,2.4231454854,-2.6664235685,-4.2665999999 C,0,0.0378898698,-1.5859125117,-3.2964669429 H,0,-0.0913483958,-2.5877862742,-3.7268761175 H,0,-0.1677183539,-0.8508389872,-4.0865069174 H,0,-0.7059713041,-1.4564771948,-2.5002985312 H,0,-4.881983168,-2.0317109342,4.9712242857 H,0,1.5592652667,-5.633271507,-0.889540243 H,0,5.2810977286,2.0314293424,-4.5447959021 H,0,-0.9918958622,5.6332505409,1.4960844696 Recover connectivity data from disk. NAtoms= 119 NQM= 119 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 118 31 31 12 12 12 1 12 12 1 AtmWgt= 117.9018000 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 0 0 0 1 0 0 1 AtZEff=************ -12.9400000 -12.9400000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 50.0000000 15.0000000 15.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 12 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 0 1 1 1 0 1 1 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 1 1 AtZEff= -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 12 12 1 12 12 1 12 12 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 1 0 0 0 1 0 0 1 0 0 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 1 1 0 1 1 1 0 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 1 1 0 1 1 1 0 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 12 1 12 12 1 12 12 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 0 0 1 0 0 1 0 0 1 0 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 12 1 1 1 12 1 12 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 1 1 1 0 1 1 1 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 1 12 1 1 1 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 0 1 1 1 0 0 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 1 12 12 1 12 12 1 12 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 1 0 0 1 0 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 12 1 1 1 12 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 0 1 0 1 1 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 IAtWgt= 1 12 1 1 1 1 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 1 1 1 1 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Nov 12 13:47:00 2015, MaxMem= 2147483648 cpu: 3.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.94D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 50 0 -0.000012 -0.000085 -1.039661 2 15 0 1.800161 0.194882 0.827498 3 15 0 -1.800146 -0.194915 0.827547 4 6 0 3.340918 1.077471 0.266730 5 6 0 4.590522 0.596189 0.751941 6 6 0 5.773196 1.232025 0.353699 7 1 0 6.724971 0.843203 0.712819 8 6 0 5.751500 2.347384 -0.479232 9 6 0 4.524074 2.874204 -0.874874 10 1 0 4.500015 3.774102 -1.486627 11 6 0 3.312648 2.276743 -0.499095 12 6 0 4.711585 -0.549153 1.757670 13 1 0 3.703264 -0.887187 2.010060 14 6 0 5.473746 -1.768674 1.208130 15 1 0 4.946007 -2.214670 0.358940 16 1 0 5.569969 -2.532588 1.992009 17 1 0 6.484831 -1.486591 0.882139 18 6 0 5.353441 -0.047302 3.067980 19 1 0 6.389311 0.276618 2.900268 20 1 0 5.364644 -0.853931 3.814242 21 1 0 4.791822 0.802437 3.476940 22 6 0 2.024849 2.966777 -0.948610 23 1 0 1.180481 2.516552 -0.415620 24 6 0 1.996415 4.463680 -0.577798 25 1 0 2.188961 4.606061 0.492166 26 1 0 1.007628 4.878251 -0.813093 27 1 0 2.749425 5.029895 -1.141523 28 6 0 1.791826 2.792560 -2.463563 29 1 0 2.581390 3.308296 -3.027483 30 1 0 0.820751 3.218220 -2.752590 31 1 0 1.805979 1.734865 -2.754604 32 6 0 1.991969 -1.591842 0.218020 33 6 0 1.450106 -2.605015 1.077287 34 6 0 1.606876 -3.952117 0.736928 35 1 0 1.213811 -4.714671 1.405450 36 6 0 2.263395 -4.338674 -0.430817 37 6 0 2.743151 -3.363630 -1.295876 38 1 0 3.231207 -3.660324 -2.222319 39 6 0 2.605298 -1.994581 -1.017624 40 6 0 0.757882 -2.289892 2.403823 41 1 0 0.485534 -1.230403 2.408251 42 6 0 -0.547280 -3.080837 2.613790 43 1 0 -1.236108 -2.945758 1.773416 44 1 0 -1.045809 -2.719590 3.522538 45 1 0 -0.358839 -4.155848 2.738317 46 6 0 1.727013 -2.531561 3.579766 47 1 0 2.042028 -3.584226 3.605660 48 1 0 1.233028 -2.294388 4.532205 49 1 0 2.623374 -1.906735 3.491251 50 6 0 3.112706 -1.035658 -2.097624 51 1 0 2.859954 -0.015356 -1.805619 52 6 0 4.644665 -1.093939 -2.262603 53 1 0 5.156169 -0.806905 -1.342373 54 1 0 4.955897 -0.403896 -3.058154 55 1 0 4.961314 -2.107964 -2.543704 56 6 0 2.448426 -1.311821 -3.465586 57 1 0 2.762489 -2.283867 -3.868318 58 1 0 2.750851 -0.536534 -4.182691 59 1 0 1.353596 -1.308692 -3.392752 60 6 0 -3.340926 -1.077468 0.266824 61 6 0 -4.590518 -0.596098 0.751976 62 6 0 -5.773211 -1.231918 0.353763 63 1 0 -6.724975 -0.843052 0.712861 64 6 0 -5.751538 -2.347316 -0.479118 65 6 0 -4.524126 -2.874171 -0.874762 66 1 0 -4.500084 -3.774088 -1.486489 67 6 0 -3.312687 -2.276719 -0.499019 68 6 0 -4.711545 0.549325 1.757609 69 1 0 -3.703202 0.887156 2.010194 70 6 0 -5.473317 1.768978 1.207828 71 1 0 -4.945300 2.214795 0.358714 72 1 0 -5.569529 2.532968 1.991633 73 1 0 -6.484399 1.487098 0.881648 74 6 0 -5.353800 0.047687 3.067806 75 1 0 -6.389694 -0.276044 2.899879 76 1 0 -5.365014 0.854363 3.814016 77 1 0 -4.792437 -0.802136 3.476943 78 6 0 -2.024896 -2.966748 -0.948547 79 1 0 -1.180517 -2.516505 -0.415585 80 6 0 -1.996470 -4.463648 -0.577717 81 1 0 -2.188948 -4.606018 0.492262 82 1 0 -1.007707 -4.878232 -0.813077 83 1 0 -2.749533 -5.029848 -1.141388 84 6 0 -1.791922 -2.792540 -2.463508 85 1 0 -2.581499 -3.308304 -3.027383 86 1 0 -0.820853 -3.218184 -2.752577 87 1 0 -1.806124 -1.734848 -2.754563 88 6 0 -1.991899 1.591779 0.217955 89 6 0 -1.450079 2.604986 1.077222 90 6 0 -1.606769 3.952074 0.736771 91 1 0 -1.213727 4.714648 1.405282 92 6 0 -2.263200 4.338592 -0.431039 93 6 0 -2.742978 3.363521 -1.296057 94 1 0 -3.230977 3.660178 -2.222542 95 6 0 -2.605203 1.994483 -1.017719 96 6 0 -0.758042 2.289907 2.403866 97 1 0 -0.485781 1.230395 2.408415 98 6 0 0.547156 3.080760 2.613946 99 1 0 1.236107 2.945482 1.773708 100 1 0 1.045494 2.719592 3.522830 101 1 0 0.358803 4.155808 2.738283 102 6 0 -1.727314 2.531739 3.579658 103 1 0 -2.042229 3.584436 3.605463 104 1 0 -1.233495 2.294553 4.532179 105 1 0 -2.623721 1.906998 3.491027 106 6 0 -3.112602 1.035519 -2.097684 107 1 0 -2.859871 0.015219 -1.805642 108 6 0 -4.644556 1.093815 -2.262686 109 1 0 -5.156071 0.806869 -1.342436 110 1 0 -4.955797 0.403713 -3.058182 111 1 0 -4.961175 2.107825 -2.543870 112 6 0 -2.448307 1.311630 -3.465648 113 1 0 -2.762335 2.283687 -3.868384 114 1 0 -2.750766 0.536347 -4.182743 115 1 0 -1.353478 1.308461 -3.392810 116 1 0 6.680579 2.820950 -0.792822 117 1 0 -2.384336 5.394200 -0.669665 118 1 0 -6.680629 -2.820865 -0.792699 119 1 0 2.384583 -5.394292 -0.669379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0780898 0.0478577 0.0413928 Leave Link 202 at Thu Nov 12 13:47:00 2015, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) General basis read from cards: (5D, 7F) Centers: 4 5 6 8 9 11 12 14 18 22 Centers: 24 28 32 33 34 36 37 39 40 42 Centers: 46 50 52 56 60 61 62 64 65 67 Centers: 68 70 74 78 80 84 88 89 90 92 Centers: 93 95 96 98 102 106 108 112 7 10 Centers: 13 15 16 17 19 20 21 23 25 26 Centers: 27 29 30 31 35 38 41 43 44 45 Centers: 47 48 49 51 53 54 55 57 58 59 Centers: 63 66 69 71 72 73 75 76 77 79 Centers: 81 82 83 85 86 87 91 94 97 99 Centers: 100 101 103 104 105 107 109 110 111 113 Centers: 114 115 116 117 118 119 2 3 6-311g(2d,p) **** Centers: 1 lanl2dz **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 50 4 F and up 0 0.2169021 -0.06653800 0.00000000 1 33.3097182 -29.74694160 0.00000000 2 9.8846832 -61.83072780 0.00000000 2 2.5019593 -18.94106340 0.00000000 2 0.7833323 -2.23849820 0.00000000 S - F 0 155.6062293 2.94827770 0.00000000 1 56.5145464 63.76147180 0.00000000 2 22.6583648 230.52767880 0.00000000 2 6.5837080 85.07133140 0.00000000 2 1.5947702 28.82156440 0.00000000 P - F 0 40.4666705 2.69419460 0.00000000 1 13.6218440 44.82710790 0.00000000 2 4.1092688 57.62233700 0.00000000 2 1.5046137 -44.68533120 0.00000000 2 1.3646762 57.13518150 0.00000000 D - F 0 60.1915052 3.02592970 0.00000000 1 20.4961142 39.53410710 0.00000000 2 8.4438328 68.46865040 0.00000000 2 2.6103790 29.11237640 0.00000000 2 0.6501317 5.84285770 0.00000000 2 15 No pseudopotential on this center. 3 15 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 6 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 6 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 6 No pseudopotential on this center. 91 1 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 6 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 6 No pseudopotential on this center. 96 6 No pseudopotential on this center. 97 1 No pseudopotential on this center. 98 6 No pseudopotential on this center. 99 1 No pseudopotential on this center. 100 1 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 6 No pseudopotential on this center. 103 1 No pseudopotential on this center. 104 1 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 6 No pseudopotential on this center. 109 1 No pseudopotential on this center. 110 1 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 6 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. 116 1 No pseudopotential on this center. 117 1 No pseudopotential on this center. 118 1 No pseudopotential on this center. 119 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 8052.7234009683 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3470793416 Hartrees. Nuclear repulsion after empirical dispersion term = 8052.3763216267 Hartrees. Leave Link 301 at Thu Nov 12 13:47:00 2015, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 128306 LenP2D= 265551. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.07D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1400 1403 1411 1416 1420 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Nov 12 13:47:11 2015, MaxMem= 2147483648 cpu: 87.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:47:12 2015, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsnpyrb97d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 12 13:47:23 2015, MaxMem= 2147483648 cpu: 86.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2550.80647014301 DIIS: error= 3.88D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2550.80647014301 IErMin= 1 ErrMin= 3.88D-02 ErrMax= 3.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D+00 BMatP= 7.33D+00 IDIUse=3 WtCom= 6.12D-01 WtEn= 3.88D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 GapD= 0.110 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.94D-03 MaxDP=1.59D+00 OVMax= 5.35D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.92D-03 CP: 6.05D-01 E= -2553.10577807970 Delta-E= -2.299307936686 Rises=F Damp=T DIIS: error= 1.91D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2553.10577807970 IErMin= 2 ErrMin= 1.91D-02 ErrMax= 1.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D+00 BMatP= 7.33D+00 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01 Coeff-Com: -0.959D+00 0.196D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.776D+00 0.178D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=4.62D-03 MaxDP=8.80D-01 DE=-2.30D+00 OVMax= 2.50D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.91D-04 CP: 1.98D-01 1.94D+00 E= -2554.87913013074 Delta-E= -1.773352051045 Rises=F Damp=F DIIS: error= 1.33D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2554.87913013074 IErMin= 3 ErrMin= 1.33D-02 ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-01 BMatP= 1.85D+00 IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 Coeff-Com: -0.665D+00 0.134D+01 0.329D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.116D+01 0.418D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.82D-04 MaxDP=9.67D-02 DE=-1.77D+00 OVMax= 2.61D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.49D-04 CP: 2.01D-01 1.98D+00 9.49D-02 E= -2555.23396891900 Delta-E= -0.354838788253 Rises=F Damp=F DIIS: error= 9.51D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.23396891900 IErMin= 4 ErrMin= 9.51D-03 ErrMax= 9.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-01 BMatP= 4.42D-01 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.51D-02 Coeff-Com: -0.318D+00 0.635D+00 0.326D+00 0.357D+00 Coeff-En: 0.000D+00 0.000D+00 0.322D+00 0.678D+00 Coeff: -0.288D+00 0.575D+00 0.326D+00 0.387D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.83D-04 MaxDP=4.84D-02 DE=-3.55D-01 OVMax= 1.31D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.17D-04 CP: 2.01D-01 1.98D+00 3.97D-01 2.96D-01 E= -2555.41799623651 Delta-E= -0.184027317513 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41799623651 IErMin= 5 ErrMin= 1.40D-03 ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-03 BMatP= 1.58D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: -0.123D+00 0.246D+00 0.152D+00 0.237D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.120D-01 0.988D+00 Coeff: -0.121D+00 0.242D+00 0.150D+00 0.234D+00 0.496D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.44D-05 MaxDP=1.42D-02 DE=-1.84D-01 OVMax= 2.53D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 5.64D-05 CP: 2.01D-01 1.98D+00 3.80D-01 4.29D-01 6.71D-01 E= -2555.42283914715 Delta-E= -0.004842910645 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42283914715 IErMin= 6 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-03 BMatP= 6.18D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.241D-01 0.480D-01 0.328D-01 0.904D-01 0.394D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.270D+00 0.730D+00 Coeff: -0.238D-01 0.475D-01 0.324D-01 0.894D-01 0.393D+00 0.462D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=7.74D-03 DE=-4.84D-03 OVMax= 1.63D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 2.01D-01 1.98D+00 3.75D-01 3.77D-01 7.65D-01 CP: 4.44D-01 E= -2555.42454580442 Delta-E= -0.001706657267 Rises=F Damp=F DIIS: error= 6.61D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42454580442 IErMin= 7 ErrMin= 6.61D-04 ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-04 BMatP= 1.96D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 Coeff-Com: -0.254D-03 0.507D-03-0.194D-02 0.262D-01 0.218D+00 0.366D+00 Coeff-Com: 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.227D+00 Coeff-En: 0.773D+00 Coeff: -0.253D-03 0.504D-03-0.193D-02 0.261D-01 0.216D+00 0.365D+00 Coeff: 0.395D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.11D-03 DE=-1.71D-03 OVMax= 6.61D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.08D-06 CP: 2.01D-01 1.98D+00 3.75D-01 3.88D-01 7.66D-01 CP: 5.52D-01 4.66D-01 E= -2555.42504861752 Delta-E= -0.000502813098 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42504861752 IErMin= 8 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 4.63D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.458D-03-0.916D-03-0.283D-02 0.128D-01 0.124D+00 0.221D+00 Coeff-Com: 0.268D+00 0.378D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.457D-03-0.914D-03-0.283D-02 0.128D-01 0.124D+00 0.221D+00 Coeff: 0.267D+00 0.378D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=2.98D-04 DE=-5.03D-04 OVMax= 1.59D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 2.01D-01 1.98D+00 3.74D-01 3.91D-01 7.64D-01 CP: 5.58D-01 4.87D-01 6.23D-01 E= -2555.42507425417 Delta-E= -0.000025636655 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42507425417 IErMin= 9 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 2.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03-0.337D-03-0.161D-02 0.593D-02 0.604D-01 0.109D+00 Coeff-Com: 0.137D+00 0.253D+00 0.436D+00 Coeff: 0.169D-03-0.337D-03-0.161D-02 0.593D-02 0.604D-01 0.109D+00 Coeff: 0.137D+00 0.253D+00 0.436D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=9.35D-05 DE=-2.56D-05 OVMax= 5.00D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.26D-07 CP: 2.01D-01 1.98D+00 3.74D-01 3.90D-01 7.66D-01 CP: 5.57D-01 4.77D-01 6.35D-01 6.90D-01 E= -2555.42507603866 Delta-E= -0.000001784487 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2555.42507603866 IErMin=10 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-04-0.143D-03-0.725D-03 0.204D-02 0.224D-01 0.414D-01 Coeff-Com: 0.533D-01 0.120D+00 0.319D+00 0.443D+00 Coeff: 0.715D-04-0.143D-03-0.725D-03 0.204D-02 0.224D-01 0.414D-01 Coeff: 0.533D-01 0.120D+00 0.319D+00 0.443D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=4.90D-05 DE=-1.78D-06 OVMax= 1.51D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 2.01D-01 1.98D+00 3.74D-01 3.90D-01 7.66D-01 CP: 5.57D-01 4.79D-01 6.26D-01 7.49D-01 7.04D-01 E= -2555.42507640908 Delta-E= -0.000000370421 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2555.42507640908 IErMin=11 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-04 0.385D-04-0.167D-03 0.412D-03 0.472D-02 0.895D-02 Coeff-Com: 0.119D-01 0.346D-01 0.124D+00 0.259D+00 0.556D+00 Coeff: -0.193D-04 0.385D-04-0.167D-03 0.412D-03 0.472D-02 0.895D-02 Coeff: 0.119D-01 0.346D-01 0.124D+00 0.259D+00 0.556D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.70D-05 DE=-3.70D-07 OVMax= 4.40D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.68D-08 CP: 2.01D-01 1.98D+00 3.74D-01 3.90D-01 7.66D-01 CP: 5.57D-01 4.79D-01 6.32D-01 7.43D-01 7.09D-01 CP: 6.99D-01 E= -2555.42507643259 Delta-E= -0.000000023510 Rises=F Damp=F DIIS: error= 8.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2555.42507643259 IErMin=12 ErrMin= 8.42D-07 ErrMax= 8.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.266D-04-0.392D-04 0.706D-04 0.832D-03 0.167D-02 Coeff-Com: 0.234D-02 0.976D-02 0.430D-01 0.103D+00 0.300D+00 0.539D+00 Coeff: -0.133D-04 0.266D-04-0.392D-04 0.706D-04 0.832D-03 0.167D-02 Coeff: 0.234D-02 0.976D-02 0.430D-01 0.103D+00 0.300D+00 0.539D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=6.34D-06 DE=-2.35D-08 OVMax= 1.50D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 2.01D-01 1.98D+00 3.74D-01 3.90D-01 7.66D-01 CP: 5.57D-01 4.79D-01 6.32D-01 7.46D-01 7.16D-01 CP: 7.24D-01 6.31D-01 E= -2555.42507643450 Delta-E= -0.000000001903 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2555.42507643450 IErMin=13 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-05 0.155D-04-0.687D-05 0.408D-05 0.149D-04 0.916D-04 Coeff-Com: 0.218D-03 0.267D-02 0.150D-01 0.396D-01 0.137D+00 0.356D+00 Coeff-Com: 0.449D+00 Coeff: -0.776D-05 0.155D-04-0.687D-05 0.408D-05 0.149D-04 0.916D-04 Coeff: 0.218D-03 0.267D-02 0.150D-01 0.396D-01 0.137D+00 0.356D+00 Coeff: 0.449D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=3.19D-06 DE=-1.90D-09 OVMax= 7.78D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.58D-09 CP: 2.01D-01 1.98D+00 3.74D-01 3.90D-01 7.66D-01 CP: 5.57D-01 4.79D-01 6.32D-01 7.47D-01 7.15D-01 CP: 7.27D-01 7.21D-01 5.22D-01 E= -2555.42507643436 Delta-E= 0.000000000136 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2555.42507643450 IErMin=14 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-11 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-05 0.703D-05-0.146D-05-0.304D-05-0.663D-04-0.931D-04 Coeff-Com: -0.637D-04 0.869D-03 0.597D-02 0.165D-01 0.622D-01 0.192D+00 Coeff-Com: 0.311D+00 0.413D+00 Coeff: -0.353D-05 0.703D-05-0.146D-05-0.304D-05-0.663D-04-0.931D-04 Coeff: -0.637D-04 0.869D-03 0.597D-02 0.165D-01 0.622D-01 0.192D+00 Coeff: 0.311D+00 0.413D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.57D-09 MaxDP=5.32D-07 DE= 1.36D-10 OVMax= 2.33D-06 SCF Done: E(RB97D) = -2555.42507643 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0045 KE= 2.544004457489D+03 PE=-2.207224008031D+04 EE= 8.920434224760D+03 Leave Link 502 at Thu Nov 12 14:08:33 2015, MaxMem= 2147483648 cpu: 10075.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.24112 -76.24111 -9.92293 -9.92293 -9.91748 Alpha occ. eigenvalues -- -9.91748 -9.91383 -9.91383 -9.90811 -9.90811 Alpha occ. eigenvalues -- -9.90681 -9.90681 -9.90578 -9.90578 -9.90547 Alpha occ. eigenvalues -- -9.90547 -9.90390 -9.90390 -9.90324 -9.90324 Alpha occ. eigenvalues -- -9.90009 -9.90008 -9.89905 -9.89905 -9.89902 Alpha occ. eigenvalues -- -9.89902 -9.89820 -9.89820 -9.89380 -9.89380 Alpha occ. eigenvalues -- -9.89124 -9.89124 -9.89023 -9.89023 -9.88882 Alpha occ. eigenvalues -- -9.88882 -9.88773 -9.88773 -9.88544 -9.88544 Alpha occ. eigenvalues -- -9.88411 -9.88410 -9.88239 -9.88239 -9.88194 Alpha occ. eigenvalues -- -9.88194 -9.88101 -9.88101 -9.88010 -9.88010 Alpha occ. eigenvalues -- -6.31460 -6.31460 -4.53963 -4.53962 -4.53716 Alpha occ. eigenvalues -- -4.53716 -4.53433 -4.53433 -0.78958 -0.78907 Alpha occ. eigenvalues -- -0.78096 -0.78065 -0.74014 -0.73993 -0.73719 Alpha occ. eigenvalues -- -0.73714 -0.71555 -0.71492 -0.71169 -0.71138 Alpha occ. eigenvalues -- -0.68031 -0.67919 -0.66470 -0.66460 -0.65574 Alpha occ. eigenvalues -- -0.65561 -0.65016 -0.65015 -0.61798 -0.61772 Alpha occ. eigenvalues -- -0.61559 -0.61552 -0.61258 -0.61245 -0.60995 Alpha occ. eigenvalues -- -0.60994 -0.57935 -0.57343 -0.56689 -0.56653 Alpha occ. eigenvalues -- -0.56210 -0.56157 -0.54530 -0.54464 -0.53173 Alpha occ. eigenvalues -- -0.53035 -0.52415 -0.52386 -0.49457 -0.48923 Alpha occ. eigenvalues -- -0.48206 -0.48185 -0.47763 -0.47682 -0.45050 Alpha occ. eigenvalues -- -0.45003 -0.44106 -0.43529 -0.43240 -0.43204 Alpha occ. eigenvalues -- -0.42744 -0.42657 -0.40338 -0.40226 -0.40011 Alpha occ. eigenvalues -- -0.39482 -0.39413 -0.39309 -0.39165 -0.39137 Alpha occ. eigenvalues -- -0.39010 -0.38824 -0.38684 -0.38398 -0.38304 Alpha occ. eigenvalues -- -0.37983 -0.37584 -0.37407 -0.37132 -0.36929 Alpha occ. eigenvalues -- -0.36644 -0.36467 -0.36391 -0.36240 -0.36046 Alpha occ. eigenvalues -- -0.35880 -0.35326 -0.35313 -0.35145 -0.34315 Alpha occ. eigenvalues -- -0.34296 -0.34260 -0.34178 -0.34135 -0.34000 Alpha occ. eigenvalues -- -0.33939 -0.33768 -0.33542 -0.33541 -0.33042 Alpha occ. eigenvalues -- -0.32997 -0.32835 -0.32801 -0.32093 -0.31689 Alpha occ. eigenvalues -- -0.31461 -0.31426 -0.31162 -0.31135 -0.30720 Alpha occ. eigenvalues -- -0.30493 -0.30226 -0.30147 -0.30110 -0.29891 Alpha occ. eigenvalues -- -0.29841 -0.29792 -0.29577 -0.29462 -0.29295 Alpha occ. eigenvalues -- -0.29177 -0.28846 -0.28504 -0.28365 -0.28291 Alpha occ. eigenvalues -- -0.28245 -0.28125 -0.27568 -0.27545 -0.27290 Alpha occ. eigenvalues -- -0.27120 -0.27086 -0.26735 -0.24553 -0.23673 Alpha occ. eigenvalues -- -0.22798 -0.21896 -0.21363 -0.21341 -0.20754 Alpha occ. eigenvalues -- -0.20543 -0.20411 -0.20395 -0.17139 -0.15195 Alpha virt. eigenvalues -- -0.08673 -0.04652 -0.04638 -0.04025 -0.03876 Alpha virt. eigenvalues -- -0.03258 -0.03181 -0.03016 -0.02002 -0.01383 Alpha virt. eigenvalues -- -0.01338 0.01815 0.02181 0.02291 0.02963 Alpha virt. eigenvalues -- 0.03053 0.03607 0.03833 0.04017 0.04364 Alpha virt. eigenvalues -- 0.04708 0.05036 0.05271 0.05335 0.05836 Alpha virt. eigenvalues -- 0.06003 0.06718 0.06719 0.06819 0.07261 Alpha virt. eigenvalues -- 0.07265 0.07470 0.07565 0.07677 0.08036 Alpha virt. eigenvalues -- 0.08087 0.08395 0.08557 0.08655 0.08946 Alpha virt. eigenvalues -- 0.09140 0.09155 0.09346 0.09457 0.09771 Alpha virt. eigenvalues -- 0.10117 0.10188 0.10431 0.10599 0.10626 Alpha virt. eigenvalues -- 0.10898 0.11124 0.11189 0.11339 0.11844 Alpha virt. eigenvalues -- 0.11911 0.12122 0.12221 0.12406 0.12960 Alpha virt. eigenvalues -- 0.12998 0.13151 0.13171 0.13478 0.13537 Alpha virt. eigenvalues -- 0.13731 0.13952 0.14066 0.14248 0.14356 Alpha virt. eigenvalues -- 0.14604 0.14752 0.14970 0.15021 0.15194 Alpha virt. eigenvalues -- 0.15283 0.15319 0.15482 0.15873 0.15956 Alpha virt. eigenvalues -- 0.16513 0.16667 0.16868 0.16990 0.17071 Alpha virt. eigenvalues -- 0.17266 0.17473 0.17661 0.17832 0.18027 Alpha virt. eigenvalues -- 0.18519 0.18714 0.19018 0.19271 0.19394 Alpha virt. eigenvalues -- 0.19611 0.19986 0.20223 0.20450 0.20983 Alpha virt. eigenvalues -- 0.21119 0.21421 0.21509 0.21664 0.21867 Alpha virt. eigenvalues -- 0.21989 0.22144 0.22581 0.22590 0.22671 Alpha virt. eigenvalues -- 0.22838 0.23241 0.23311 0.23353 0.23695 Alpha virt. eigenvalues -- 0.23721 0.23932 0.24084 0.24332 0.24661 Alpha virt. eigenvalues -- 0.25137 0.25157 0.25506 0.25801 0.25881 Alpha virt. eigenvalues -- 0.26203 0.26377 0.26869 0.26886 0.27082 Alpha virt. eigenvalues -- 0.27353 0.27609 0.27862 0.27971 0.28111 Alpha virt. eigenvalues -- 0.28618 0.28629 0.29047 0.29301 0.29660 Alpha virt. eigenvalues -- 0.29792 0.29915 0.30077 0.30690 0.30733 Alpha virt. eigenvalues -- 0.30843 0.30868 0.31478 0.31864 0.32038 Alpha virt. eigenvalues -- 0.32315 0.32670 0.32824 0.33125 0.33374 Alpha virt. eigenvalues -- 0.33576 0.33662 0.33832 0.33970 0.34290 Alpha virt. eigenvalues -- 0.34799 0.35171 0.35193 0.35360 0.35593 Alpha virt. eigenvalues -- 0.35737 0.36074 0.36391 0.36760 0.37116 Alpha virt. eigenvalues -- 0.37588 0.37814 0.38185 0.38278 0.38450 Alpha virt. eigenvalues -- 0.38520 0.38783 0.39021 0.39147 0.39615 Alpha virt. eigenvalues -- 0.39657 0.39916 0.40032 0.40045 0.40464 Alpha virt. eigenvalues -- 0.40521 0.40870 0.41021 0.41145 0.41679 Alpha virt. eigenvalues -- 0.41772 0.41951 0.42287 0.42591 0.42632 Alpha virt. eigenvalues -- 0.42909 0.42984 0.43283 0.43337 0.43479 Alpha virt. eigenvalues -- 0.43730 0.44172 0.44365 0.44434 0.44797 Alpha virt. eigenvalues -- 0.44865 0.45251 0.45288 0.45345 0.45796 Alpha virt. eigenvalues -- 0.45954 0.46057 0.46197 0.46384 0.46813 Alpha virt. eigenvalues -- 0.46859 0.47400 0.47610 0.47732 0.48038 Alpha virt. eigenvalues -- 0.48169 0.48380 0.48563 0.48761 0.48847 Alpha virt. eigenvalues -- 0.49011 0.49339 0.49376 0.49530 0.49876 Alpha virt. eigenvalues -- 0.49922 0.50183 0.50576 0.50792 0.51177 Alpha virt. eigenvalues -- 0.51206 0.51376 0.51393 0.51702 0.51920 Alpha virt. eigenvalues -- 0.52073 0.52091 0.52164 0.52443 0.52586 Alpha virt. eigenvalues -- 0.52702 0.52759 0.53008 0.53043 0.53204 Alpha virt. eigenvalues -- 0.53325 0.53613 0.53736 0.53794 0.54053 Alpha virt. eigenvalues -- 0.54390 0.54484 0.54575 0.54692 0.55031 Alpha virt. eigenvalues -- 0.55085 0.55392 0.55401 0.55752 0.55790 Alpha virt. eigenvalues -- 0.55953 0.56168 0.56511 0.56517 0.56700 Alpha virt. eigenvalues -- 0.56747 0.56872 0.57145 0.57285 0.57329 Alpha virt. eigenvalues -- 0.57591 0.57864 0.58047 0.58080 0.58126 Alpha virt. eigenvalues -- 0.58325 0.58491 0.58498 0.58648 0.58710 Alpha virt. eigenvalues -- 0.58774 0.58850 0.59081 0.59401 0.59629 Alpha virt. eigenvalues -- 0.59740 0.59974 0.60155 0.60176 0.60546 Alpha virt. eigenvalues -- 0.60594 0.60697 0.60982 0.61283 0.61513 Alpha virt. eigenvalues -- 0.61729 0.62160 0.62283 0.62565 0.62652 Alpha virt. eigenvalues -- 0.63241 0.63328 0.63638 0.63756 0.64024 Alpha virt. eigenvalues -- 0.64234 0.64398 0.64641 0.64894 0.65035 Alpha virt. eigenvalues -- 0.65511 0.65666 0.66200 0.66252 0.66680 Alpha virt. eigenvalues -- 0.67495 0.67500 0.67699 0.67969 0.68106 Alpha virt. eigenvalues -- 0.68361 0.68654 0.68923 0.69219 0.69309 Alpha virt. eigenvalues -- 0.69511 0.69519 0.69787 0.70141 0.70354 Alpha virt. eigenvalues -- 0.70764 0.70900 0.71067 0.71277 0.71367 Alpha virt. eigenvalues -- 0.71762 0.71970 0.72272 0.72288 0.72714 Alpha virt. eigenvalues -- 0.72802 0.72938 0.73210 0.73580 0.73675 Alpha virt. eigenvalues -- 0.74028 0.74666 0.74725 0.75015 0.75114 Alpha virt. eigenvalues -- 0.75294 0.75390 0.75399 0.75974 0.76226 Alpha virt. eigenvalues -- 0.76339 0.76428 0.76852 0.77072 0.77522 Alpha virt. eigenvalues -- 0.77871 0.78393 0.78794 0.79139 0.79169 Alpha virt. eigenvalues -- 0.79572 0.79910 0.80128 0.80163 0.80445 Alpha virt. eigenvalues -- 0.80498 0.80932 0.80973 0.81655 0.81746 Alpha virt. eigenvalues -- 0.81952 0.82526 0.82814 0.82879 0.83080 Alpha virt. eigenvalues -- 0.83248 0.83522 0.83948 0.84073 0.84308 Alpha virt. eigenvalues -- 0.84693 0.85084 0.85134 0.85432 0.85627 Alpha virt. eigenvalues -- 0.85878 0.86117 0.86573 0.86909 0.86992 Alpha virt. eigenvalues -- 0.87429 0.87641 0.87854 0.88112 0.88280 Alpha virt. eigenvalues -- 0.88290 0.88995 0.89036 0.89503 0.89791 Alpha virt. eigenvalues -- 0.89893 0.90301 0.90692 0.91081 0.91115 Alpha virt. eigenvalues -- 0.91821 0.91917 0.92098 0.92383 0.92760 Alpha virt. eigenvalues -- 0.93105 0.93480 0.93595 0.93872 0.93960 Alpha virt. eigenvalues -- 0.94342 0.95022 0.95227 0.95795 0.96098 Alpha virt. eigenvalues -- 0.96512 0.96927 0.97106 0.97618 0.97836 Alpha virt. eigenvalues -- 0.98116 0.98230 0.98279 0.98734 0.99145 Alpha virt. eigenvalues -- 0.99301 0.99472 0.99777 1.00147 1.00383 Alpha virt. eigenvalues -- 1.00607 1.00748 1.01176 1.01592 1.01717 Alpha virt. eigenvalues -- 1.01943 1.02128 1.02195 1.02613 1.03004 Alpha virt. eigenvalues -- 1.03006 1.03573 1.03724 1.04516 1.04920 Alpha virt. eigenvalues -- 1.05050 1.05584 1.05691 1.05959 1.06118 Alpha virt. eigenvalues -- 1.06264 1.06877 1.07057 1.07479 1.07816 Alpha virt. eigenvalues -- 1.07912 1.08157 1.08457 1.08813 1.09234 Alpha virt. eigenvalues -- 1.09435 1.09607 1.09903 1.10076 1.10863 Alpha virt. eigenvalues -- 1.10906 1.11279 1.11328 1.11726 1.12100 Alpha virt. eigenvalues -- 1.12182 1.12358 1.12696 1.12822 1.13333 Alpha virt. eigenvalues -- 1.13543 1.13683 1.13702 1.14033 1.14367 Alpha virt. eigenvalues -- 1.14793 1.15089 1.15150 1.15420 1.15504 Alpha virt. eigenvalues -- 1.16103 1.16175 1.16281 1.16733 1.16829 Alpha virt. eigenvalues -- 1.17147 1.17486 1.17593 1.17872 1.17913 Alpha virt. eigenvalues -- 1.18317 1.18527 1.18801 1.18851 1.19208 Alpha virt. eigenvalues -- 1.19283 1.19592 1.19645 1.20078 1.20407 Alpha virt. eigenvalues -- 1.20712 1.20792 1.20999 1.21441 1.21619 Alpha virt. eigenvalues -- 1.21869 1.21884 1.22237 1.22684 1.22701 Alpha virt. eigenvalues -- 1.22926 1.22969 1.23710 1.23882 1.23956 Alpha virt. eigenvalues -- 1.24473 1.24796 1.24973 1.25181 1.25474 Alpha virt. eigenvalues -- 1.25755 1.26009 1.26108 1.26133 1.26836 Alpha virt. eigenvalues -- 1.27057 1.27505 1.27647 1.28142 1.28287 Alpha virt. eigenvalues -- 1.28460 1.28480 1.28895 1.29269 1.29638 Alpha virt. eigenvalues -- 1.30023 1.30323 1.30380 1.30784 1.31232 Alpha virt. eigenvalues -- 1.31310 1.31487 1.31818 1.31981 1.32175 Alpha virt. eigenvalues -- 1.32303 1.32432 1.32763 1.33568 1.33822 Alpha virt. eigenvalues -- 1.34484 1.34555 1.34992 1.35580 1.35772 Alpha virt. eigenvalues -- 1.36468 1.36488 1.37035 1.37067 1.37845 Alpha virt. eigenvalues -- 1.37922 1.38544 1.38626 1.39308 1.39321 Alpha virt. eigenvalues -- 1.39663 1.40297 1.41036 1.41550 1.41668 Alpha virt. eigenvalues -- 1.41874 1.42225 1.42741 1.43032 1.43232 Alpha virt. eigenvalues -- 1.43466 1.43578 1.43749 1.44179 1.44800 Alpha virt. eigenvalues -- 1.45065 1.45108 1.45345 1.45750 1.45905 Alpha virt. eigenvalues -- 1.46096 1.46428 1.46581 1.46936 1.47364 Alpha virt. eigenvalues -- 1.47385 1.48174 1.48327 1.48710 1.49036 Alpha virt. eigenvalues -- 1.49107 1.49713 1.49858 1.50012 1.50042 Alpha virt. eigenvalues -- 1.50387 1.51134 1.51412 1.52052 1.52062 Alpha virt. eigenvalues -- 1.52229 1.52674 1.53157 1.53758 1.53875 Alpha virt. eigenvalues -- 1.54206 1.55238 1.56618 1.56728 1.56908 Alpha virt. eigenvalues -- 1.57199 1.57709 1.58033 1.58521 1.58944 Alpha virt. eigenvalues -- 1.59130 1.60700 1.61823 1.61908 1.62200 Alpha virt. eigenvalues -- 1.62686 1.63579 1.63771 1.64254 1.64919 Alpha virt. eigenvalues -- 1.65090 1.66086 1.67269 1.67777 1.67921 Alpha virt. eigenvalues -- 1.68226 1.68398 1.68534 1.69148 1.69599 Alpha virt. eigenvalues -- 1.69738 1.70400 1.71674 1.72029 1.72669 Alpha virt. eigenvalues -- 1.72774 1.72987 1.73309 1.74037 1.74267 Alpha virt. eigenvalues -- 1.74553 1.74678 1.74838 1.75828 1.75951 Alpha virt. eigenvalues -- 1.76230 1.76533 1.76741 1.77085 1.77653 Alpha virt. eigenvalues -- 1.78034 1.78128 1.78727 1.79102 1.79247 Alpha virt. eigenvalues -- 1.79341 1.80282 1.80478 1.80704 1.81711 Alpha virt. eigenvalues -- 1.81727 1.82214 1.82726 1.82851 1.83129 Alpha virt. eigenvalues -- 1.83462 1.83857 1.84326 1.84641 1.85056 Alpha virt. eigenvalues -- 1.85360 1.85626 1.85793 1.86437 1.86628 Alpha virt. eigenvalues -- 1.86681 1.86864 1.87480 1.87963 1.88179 Alpha virt. eigenvalues -- 1.88275 1.88877 1.89122 1.89769 1.89888 Alpha virt. eigenvalues -- 1.91160 1.91222 1.91699 1.92185 1.92946 Alpha virt. eigenvalues -- 1.93308 1.93576 1.93726 1.94450 1.94465 Alpha virt. eigenvalues -- 1.94784 1.96713 1.96864 1.97896 2.00160 Alpha virt. eigenvalues -- 2.00213 2.00466 2.02375 2.02389 2.02739 Alpha virt. eigenvalues -- 2.03204 2.04112 2.04482 2.04543 2.04939 Alpha virt. eigenvalues -- 2.05305 2.05816 2.05886 2.05933 2.06695 Alpha virt. eigenvalues -- 2.07104 2.07131 2.07877 2.08157 2.08505 Alpha virt. eigenvalues -- 2.09229 2.10095 2.10349 2.10492 2.10636 Alpha virt. eigenvalues -- 2.11630 2.11893 2.12591 2.12720 2.13322 Alpha virt. eigenvalues -- 2.13414 2.13791 2.13921 2.14590 2.14727 Alpha virt. eigenvalues -- 2.14935 2.15440 2.15928 2.15954 2.16267 Alpha virt. eigenvalues -- 2.16656 2.16875 2.17325 2.17541 2.17557 Alpha virt. eigenvalues -- 2.17968 2.18110 2.18884 2.19062 2.19296 Alpha virt. eigenvalues -- 2.20240 2.20311 2.20546 2.20592 2.20923 Alpha virt. eigenvalues -- 2.21115 2.21181 2.21505 2.22418 2.22857 Alpha virt. eigenvalues -- 2.22918 2.23174 2.23323 2.23554 2.24090 Alpha virt. eigenvalues -- 2.24174 2.24572 2.24864 2.25163 2.25494 Alpha virt. eigenvalues -- 2.25950 2.26319 2.26705 2.26989 2.27050 Alpha virt. eigenvalues -- 2.27080 2.27313 2.28090 2.28164 2.28320 Alpha virt. eigenvalues -- 2.28386 2.28565 2.28573 2.28985 2.29461 Alpha virt. eigenvalues -- 2.30077 2.30087 2.30390 2.30727 2.30893 Alpha virt. eigenvalues -- 2.31348 2.32136 2.32678 2.32755 2.33114 Alpha virt. eigenvalues -- 2.33956 2.34178 2.34687 2.34691 2.34712 Alpha virt. eigenvalues -- 2.35335 2.35711 2.36336 2.36453 2.37071 Alpha virt. eigenvalues -- 2.37521 2.38053 2.38693 2.39412 2.39620 Alpha virt. eigenvalues -- 2.40131 2.40714 2.41329 2.42177 2.42915 Alpha virt. eigenvalues -- 2.42936 2.43095 2.43223 2.43969 2.44618 Alpha virt. eigenvalues -- 2.45687 2.45791 2.48059 2.48744 2.49156 Alpha virt. eigenvalues -- 2.49939 2.50173 2.51520 2.51573 2.52218 Alpha virt. eigenvalues -- 2.52239 2.52618 2.52973 2.53366 2.53407 Alpha virt. eigenvalues -- 2.53602 2.53789 2.54564 2.54942 2.55650 Alpha virt. eigenvalues -- 2.55841 2.56140 2.56225 2.56650 2.56885 Alpha virt. eigenvalues -- 2.56951 2.57190 2.57825 2.57859 2.58291 Alpha virt. eigenvalues -- 2.58707 2.59124 2.59230 2.59565 2.59576 Alpha virt. eigenvalues -- 2.60632 2.60793 2.61320 2.61943 2.62276 Alpha virt. eigenvalues -- 2.62664 2.63054 2.63175 2.63667 2.64076 Alpha virt. eigenvalues -- 2.64191 2.64816 2.64823 2.64978 2.65001 Alpha virt. eigenvalues -- 2.65491 2.66238 2.66376 2.66501 2.67391 Alpha virt. eigenvalues -- 2.68007 2.68299 2.68356 2.69116 2.69794 Alpha virt. eigenvalues -- 2.70383 2.70582 2.71798 2.72243 2.72438 Alpha virt. eigenvalues -- 2.73236 2.73636 2.73880 2.74374 2.75866 Alpha virt. eigenvalues -- 2.76426 2.76618 2.76805 2.77781 2.77887 Alpha virt. eigenvalues -- 2.78009 2.78315 2.78792 2.79275 2.79466 Alpha virt. eigenvalues -- 2.80081 2.80146 2.80314 2.80422 2.81165 Alpha virt. eigenvalues -- 2.81564 2.81679 2.82550 2.83636 2.84060 Alpha virt. eigenvalues -- 2.84942 2.85573 2.85711 2.86304 2.86694 Alpha virt. eigenvalues -- 2.88395 2.88781 2.89076 2.89573 2.91216 Alpha virt. eigenvalues -- 2.91587 2.92239 2.92606 2.93033 2.93841 Alpha virt. eigenvalues -- 2.94554 2.95079 2.95793 2.96093 2.96769 Alpha virt. eigenvalues -- 2.96809 2.97740 2.98107 2.98345 2.98564 Alpha virt. eigenvalues -- 2.99139 2.99585 3.00255 3.00472 3.00731 Alpha virt. eigenvalues -- 3.01343 3.01597 3.01922 3.03307 3.03369 Alpha virt. eigenvalues -- 3.05266 3.06394 3.06430 3.06765 3.07129 Alpha virt. eigenvalues -- 3.07556 3.08228 3.08462 3.08507 3.08621 Alpha virt. eigenvalues -- 3.09151 3.09575 3.09821 3.10421 3.11594 Alpha virt. eigenvalues -- 3.12245 3.12538 3.13106 3.13391 3.13414 Alpha virt. eigenvalues -- 3.14031 3.14641 3.15128 3.15625 3.15703 Alpha virt. eigenvalues -- 3.15806 3.16465 3.16531 3.16619 3.16875 Alpha virt. eigenvalues -- 3.17181 3.17452 3.17587 3.17850 3.17891 Alpha virt. eigenvalues -- 3.18221 3.18483 3.18700 3.18770 3.19510 Alpha virt. eigenvalues -- 3.19569 3.19853 3.20478 3.20732 3.21211 Alpha virt. eigenvalues -- 3.21475 3.21879 3.22716 3.22814 3.23073 Alpha virt. eigenvalues -- 3.23602 3.23777 3.24283 3.24339 3.24632 Alpha virt. eigenvalues -- 3.24651 3.24804 3.24903 3.25504 3.25933 Alpha virt. eigenvalues -- 3.25959 3.26197 3.26642 3.26812 3.27356 Alpha virt. eigenvalues -- 3.27616 3.27911 3.28268 3.28911 3.29320 Alpha virt. eigenvalues -- 3.29337 3.30275 3.30313 3.30779 3.31146 Alpha virt. eigenvalues -- 3.32091 3.33326 3.34200 3.34603 3.34959 Alpha virt. eigenvalues -- 3.35605 3.36110 3.36441 3.36603 3.37185 Alpha virt. eigenvalues -- 3.37663 3.38172 3.38350 3.38544 3.39119 Alpha virt. eigenvalues -- 3.39221 3.39446 3.39570 3.39721 3.40160 Alpha virt. eigenvalues -- 3.40426 3.40642 3.40968 3.41162 3.41560 Alpha virt. eigenvalues -- 3.41934 3.42048 3.42501 3.42910 3.43187 Alpha virt. eigenvalues -- 3.43276 3.43682 3.43732 3.44023 3.44240 Alpha virt. eigenvalues -- 3.44285 3.44646 3.44800 3.45030 3.45216 Alpha virt. eigenvalues -- 3.45442 3.45485 3.45588 3.46432 3.46575 Alpha virt. eigenvalues -- 3.46719 3.47210 3.47330 3.47850 3.47957 Alpha virt. eigenvalues -- 3.48083 3.48332 3.48675 3.48961 3.49273 Alpha virt. eigenvalues -- 3.49602 3.49649 3.50107 3.50358 3.50594 Alpha virt. eigenvalues -- 3.50752 3.50805 3.51076 3.51350 3.51570 Alpha virt. eigenvalues -- 3.51969 3.52461 3.52500 3.52698 3.52902 Alpha virt. eigenvalues -- 3.53187 3.53256 3.53440 3.53877 3.54044 Alpha virt. eigenvalues -- 3.54545 3.54685 3.54808 3.55278 3.55663 Alpha virt. eigenvalues -- 3.55717 3.56487 3.57010 3.57051 3.58083 Alpha virt. eigenvalues -- 3.58148 3.58179 3.58545 3.58680 3.59351 Alpha virt. eigenvalues -- 3.59632 3.59820 3.59820 3.60188 3.60269 Alpha virt. eigenvalues -- 3.60912 3.61213 3.61424 3.61890 3.62254 Alpha virt. eigenvalues -- 3.62439 3.62525 3.62799 3.63123 3.63323 Alpha virt. eigenvalues -- 3.63675 3.63844 3.64333 3.64406 3.64515 Alpha virt. eigenvalues -- 3.64710 3.64998 3.65190 3.65577 3.65868 Alpha virt. eigenvalues -- 3.66107 3.66169 3.66404 3.66971 3.67550 Alpha virt. eigenvalues -- 3.67735 3.67894 3.68079 3.68409 3.68783 Alpha virt. eigenvalues -- 3.68932 3.69259 3.69418 3.69581 3.69937 Alpha virt. eigenvalues -- 3.69960 3.70826 3.71016 3.71055 3.71623 Alpha virt. eigenvalues -- 3.71926 3.72599 3.72881 3.73203 3.73297 Alpha virt. eigenvalues -- 3.74103 3.74941 3.76552 3.76707 3.77006 Alpha virt. eigenvalues -- 3.77603 3.77817 3.78008 3.78500 3.78516 Alpha virt. eigenvalues -- 3.79942 3.80152 3.81639 3.81837 3.82178 Alpha virt. eigenvalues -- 3.82856 3.83001 3.83357 3.84002 3.84137 Alpha virt. eigenvalues -- 3.84574 3.85112 3.85262 3.85390 3.85679 Alpha virt. eigenvalues -- 3.86258 3.86284 3.86606 3.87025 3.88054 Alpha virt. eigenvalues -- 3.88466 3.89821 3.90403 3.91184 3.92022 Alpha virt. eigenvalues -- 3.92082 3.92794 3.92888 3.96112 3.96800 Alpha virt. eigenvalues -- 3.97500 3.97567 3.99256 3.99982 4.02070 Alpha virt. eigenvalues -- 4.02169 4.03036 4.03223 4.04386 4.04547 Alpha virt. eigenvalues -- 4.05824 4.06469 4.06908 4.07236 4.09250 Alpha virt. eigenvalues -- 4.09364 4.10852 4.11239 4.12371 4.12402 Alpha virt. eigenvalues -- 4.12591 4.12599 4.12817 4.12903 4.13116 Alpha virt. eigenvalues -- 4.13291 4.14201 4.14224 4.14616 4.14902 Alpha virt. eigenvalues -- 4.15123 4.15204 4.15298 4.15708 4.16335 Alpha virt. eigenvalues -- 4.17092 4.17270 4.17388 4.18034 4.18345 Alpha virt. eigenvalues -- 4.19202 4.19288 4.19396 4.19915 4.20203 Alpha virt. eigenvalues -- 4.20445 4.20913 4.21810 4.21960 4.22007 Alpha virt. eigenvalues -- 4.24273 4.24516 4.24705 4.25823 4.26488 Alpha virt. eigenvalues -- 4.27619 4.30524 4.30968 4.34127 4.34736 Alpha virt. eigenvalues -- 4.34951 4.35121 4.35989 4.36233 4.37929 Alpha virt. eigenvalues -- 4.38027 4.38765 4.38846 4.39498 4.39619 Alpha virt. eigenvalues -- 4.40744 4.40821 4.41183 4.41370 4.46128 Alpha virt. eigenvalues -- 4.46725 4.46950 4.47696 4.52242 4.52394 Alpha virt. eigenvalues -- 4.52721 4.53030 4.57671 4.57974 4.59019 Alpha virt. eigenvalues -- 4.59042 4.71161 4.71686 4.72600 4.72846 Alpha virt. eigenvalues -- 4.78299 4.78828 4.80239 4.80505 5.14777 Alpha virt. eigenvalues -- 5.14858 5.16738 5.16746 7.24946 7.27062 Alpha virt. eigenvalues -- 13.84646 13.86436 14.12224 14.14345 14.25536 Alpha virt. eigenvalues -- 14.26209 14.74955 23.47008 23.47922 23.49616 Alpha virt. eigenvalues -- 23.50258 23.69553 23.69798 23.70499 23.70834 Alpha virt. eigenvalues -- 23.71039 23.71371 23.72447 23.72626 23.85006 Alpha virt. eigenvalues -- 23.85223 23.85278 23.85373 23.85858 23.86057 Alpha virt. eigenvalues -- 23.86064 23.86435 23.86817 23.86959 23.87036 Alpha virt. eigenvalues -- 23.87523 23.88125 23.88636 23.89103 23.89109 Alpha virt. eigenvalues -- 23.91086 23.91455 23.91897 23.91946 23.92273 Alpha virt. eigenvalues -- 23.92376 23.93449 23.93790 23.94934 23.95106 Alpha virt. eigenvalues -- 23.96552 23.97180 23.98241 23.98720 23.99964 Alpha virt. eigenvalues -- 24.00206 24.02958 24.03294 24.04211 24.04293 Alpha virt. eigenvalues -- 163.10744 163.13411 Condensed to atoms (all electrons): Mulliken charges: 1 1 Sn 0.665206 2 P -0.263654 3 P -0.263685 4 C -0.273685 5 C 0.105547 6 C -0.043413 7 H 0.042615 8 C -0.083712 9 C -0.048500 10 H 0.038826 11 C 0.173477 12 C -0.123799 13 H 0.110030 14 C -0.238271 15 H 0.117333 16 H 0.073980 17 H 0.070805 18 C -0.213857 19 H 0.073642 20 H 0.079383 21 H 0.088217 22 C -0.159910 23 H 0.061634 24 C -0.211903 25 H 0.085826 26 H 0.088520 27 H 0.074241 28 C -0.230420 29 H 0.076437 30 H 0.090586 31 H 0.097272 32 C -0.552825 33 C 0.197158 34 C -0.044262 35 H 0.041532 36 C -0.080336 37 C -0.042258 38 H 0.045152 39 C 0.218432 40 C -0.117585 41 H 0.147490 42 C -0.222559 43 H 0.127899 44 H 0.083572 45 H 0.069556 46 C -0.212494 47 H 0.073229 48 H 0.076582 49 H 0.090993 50 C -0.158907 51 H 0.096534 52 C -0.217146 53 H 0.118662 54 H 0.074604 55 H 0.069033 56 C -0.207864 57 H 0.073962 58 H 0.084018 59 H 0.093887 60 C -0.273669 61 C 0.105566 62 C -0.043424 63 H 0.042615 64 C -0.083706 65 C -0.048510 66 H 0.038826 67 C 0.173501 68 C -0.123810 69 H 0.110026 70 C -0.238265 71 H 0.117354 72 H 0.073978 73 H 0.070805 74 C -0.213863 75 H 0.073643 76 H 0.079384 77 H 0.088214 78 C -0.159925 79 H 0.061608 80 C -0.211900 81 H 0.085828 82 H 0.088520 83 H 0.074241 84 C -0.230416 85 H 0.076438 86 H 0.090589 87 H 0.097274 88 C -0.552816 89 C 0.197180 90 C -0.044270 91 H 0.041533 92 C -0.080319 93 C -0.042261 94 H 0.045152 95 C 0.218392 96 C -0.117590 97 H 0.147471 98 C -0.222556 99 H 0.127895 100 H 0.083565 101 H 0.069554 102 C -0.212481 103 H 0.073229 104 H 0.076584 105 H 0.090977 106 C -0.158901 107 H 0.096531 108 C -0.217147 109 H 0.118661 110 H 0.074605 111 H 0.069034 112 C -0.207859 113 H 0.073962 114 H 0.084018 115 H 0.093889 116 H 0.039283 117 H 0.044826 118 H 0.039284 119 H 0.044824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sn 0.665206 2 P -0.263654 3 P -0.263685 4 C -0.273685 5 C 0.105547 6 C -0.000798 8 C -0.044429 9 C -0.009673 11 C 0.173477 12 C -0.013769 14 C 0.023848 18 C 0.027385 22 C -0.098277 24 C 0.036683 28 C 0.033874 32 C -0.552825 33 C 0.197158 34 C -0.002730 36 C -0.035512 37 C 0.002894 39 C 0.218432 40 C 0.029905 42 C 0.058468 46 C 0.028310 50 C -0.062372 52 C 0.045154 56 C 0.044004 60 C -0.273669 61 C 0.105566 62 C -0.000809 64 C -0.044422 65 C -0.009684 67 C 0.173501 68 C -0.013785 70 C 0.023872 74 C 0.027378 78 C -0.098317 80 C 0.036688 84 C 0.033885 88 C -0.552816 89 C 0.197180 90 C -0.002737 92 C -0.035493 93 C 0.002891 95 C 0.218392 96 C 0.029881 98 C 0.058458 102 C 0.028310 106 C -0.062371 108 C 0.045153 112 C 0.044011 Electronic spatial extent (au): = 30059.2634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= -1.5571 Tot= 1.5571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -339.6519 YY= -327.6528 ZZ= -341.1702 XY= -2.6192 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4936 YY= 8.5055 ZZ= -5.0119 XY= -2.6192 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0048 YYY= -0.0083 ZZZ= -80.2824 XYY= -0.0012 XXY= -0.0037 XXZ= -54.1537 XZZ= -0.0012 YZZ= -0.0008 YYZ= -51.7583 XYZ= -13.5522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22812.2439 YYYY= -11548.1661 ZZZZ= -7411.5332 XXXY= 244.0209 XXXZ= 0.0159 YYYX= -117.0279 YYYZ= -0.0050 ZZZX= 0.0026 ZZZY= 0.0023 XXYY= -5843.8097 XXZZ= -5159.6490 YYZZ= -3163.9349 XXYZ= 0.0070 YYXZ= -0.0020 ZZXY= -35.3972 N-N= 8.052376321627D+03 E-N=-2.207224017995D+04 KE= 2.544004457489D+03 Leave Link 601 at Thu Nov 12 14:08:35 2015, MaxMem= 2147483648 cpu: 8.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: dippsnpyr Storage needed: 7552356 in NPA, 10029834 in NBO (2147411653 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sn 1 S Val( 5S) 1.81990 -0.29403 2 Sn 1 S Ryd( 6S) 0.00229 13.46858 3 Sn 1 px Val( 5p) 0.40628 -0.04536 4 Sn 1 px Ryd( 6p) 0.00895 0.71272 5 Sn 1 py Val( 5p) 0.28914 -0.07088 6 Sn 1 py Ryd( 6p) 0.00246 0.51352 7 Sn 1 pz Val( 5p) 0.67844 -0.03264 8 Sn 1 pz Ryd( 6p) 0.01361 0.44752 9 P 2 S Cor( 1S) 2.00000 -75.21200 10 P 2 S Cor( 2S) 1.99856 -7.11560 11 P 2 S Val( 3S) 1.51023 -0.45839 12 P 2 S Ryd( 4S) 0.00527 2.00260 13 P 2 S Ryd( 5S) 0.00003 11.28690 14 P 2 S Ryd( 6S) 0.00000 157.42604 15 P 2 px Cor( 2p) 1.99981 -4.53158 16 P 2 px Val( 3p) 1.01393 -0.07523 17 P 2 px Ryd( 4p) 0.00302 0.91559 18 P 2 px Ryd( 5p) 0.00091 2.42262 19 P 2 px Ryd( 6p) 0.00001 13.01223 20 P 2 py Cor( 2p) 1.99982 -4.53265 21 P 2 py Val( 3p) 0.71947 -0.06046 22 P 2 py Ryd( 4p) 0.00409 0.78148 23 P 2 py Ryd( 5p) 0.00110 2.64746 24 P 2 py Ryd( 6p) 0.00001 12.73766 25 P 2 pz Cor( 2p) 1.99989 -4.53006 26 P 2 pz Val( 3p) 1.46309 -0.12188 27 P 2 pz Ryd( 4p) 0.00293 0.66258 28 P 2 pz Ryd( 5p) 0.00069 2.07267 29 P 2 pz Ryd( 6p) 0.00001 13.29855 30 P 2 dxy Ryd( 3d) 0.00491 1.03689 31 P 2 dxy Ryd( 4d) 0.00031 2.26726 32 P 2 dxz Ryd( 3d) 0.00941 0.84393 33 P 2 dxz Ryd( 4d) 0.00031 2.17769 34 P 2 dyz Ryd( 3d) 0.00469 0.95175 35 P 2 dyz Ryd( 4d) 0.00017 2.19919 36 P 2 dx2y2 Ryd( 3d) 0.00395 1.33756 37 P 2 dx2y2 Ryd( 4d) 0.00035 2.30997 38 P 2 dz2 Ryd( 3d) 0.00474 0.91247 39 P 2 dz2 Ryd( 4d) 0.00034 2.19458 40 P 3 S Cor( 1S) 2.00000 -75.21199 41 P 3 S Cor( 2S) 1.99856 -7.11560 42 P 3 S Val( 3S) 1.51023 -0.45840 43 P 3 S Ryd( 4S) 0.00527 2.00262 44 P 3 S Ryd( 5S) 0.00003 11.28683 45 P 3 S Ryd( 6S) 0.00000 157.42603 46 P 3 px Cor( 2p) 1.99981 -4.53158 47 P 3 px Val( 3p) 1.01391 -0.07523 48 P 3 px Ryd( 4p) 0.00302 0.91566 49 P 3 px Ryd( 5p) 0.00091 2.42265 50 P 3 px Ryd( 6p) 0.00001 13.01222 51 P 3 py Cor( 2p) 1.99982 -4.53265 52 P 3 py Val( 3p) 0.71948 -0.06046 53 P 3 py Ryd( 4p) 0.00409 0.78149 54 P 3 py Ryd( 5p) 0.00110 2.64745 55 P 3 py Ryd( 6p) 0.00001 12.73771 56 P 3 pz Cor( 2p) 1.99989 -4.53006 57 P 3 pz Val( 3p) 1.46307 -0.12188 58 P 3 pz Ryd( 4p) 0.00293 0.66260 59 P 3 pz Ryd( 5p) 0.00069 2.07270 60 P 3 pz Ryd( 6p) 0.00001 13.29855 61 P 3 dxy Ryd( 3d) 0.00491 1.03688 62 P 3 dxy Ryd( 4d) 0.00031 2.26728 63 P 3 dxz Ryd( 3d) 0.00941 0.84390 64 P 3 dxz Ryd( 4d) 0.00031 2.17767 65 P 3 dyz Ryd( 3d) 0.00469 0.95179 66 P 3 dyz Ryd( 4d) 0.00017 2.19920 67 P 3 dx2y2 Ryd( 3d) 0.00395 1.33755 68 P 3 dx2y2 Ryd( 4d) 0.00035 2.30998 69 P 3 dz2 Ryd( 3d) 0.00474 0.91247 70 P 3 dz2 Ryd( 4d) 0.00034 2.19459 71 C 4 S Cor( 1S) 1.99872 -9.77066 72 C 4 S Val( 2S) 0.95451 -0.16518 73 C 4 S Ryd( 3S) 0.00216 1.61504 74 C 4 S Ryd( 4S) 0.00002 22.70265 75 C 4 px Val( 2p) 1.17449 -0.09967 76 C 4 px Ryd( 3p) 0.00726 1.28600 77 C 4 px Ryd( 4p) 0.00012 3.42731 78 C 4 py Val( 2p) 1.11098 -0.08078 79 C 4 py Ryd( 3p) 0.00572 1.13511 80 C 4 py Ryd( 4p) 0.00010 3.21530 81 C 4 pz Val( 2p) 1.07301 -0.09482 82 C 4 pz Ryd( 3p) 0.00287 0.90117 83 C 4 pz Ryd( 4p) 0.00008 3.13829 84 C 4 dxy Ryd( 3d) 0.00136 1.75635 85 C 4 dxy Ryd( 4d) 0.00045 3.50558 86 C 4 dxz Ryd( 3d) 0.00099 1.48389 87 C 4 dxz Ryd( 4d) 0.00026 3.45765 88 C 4 dyz Ryd( 3d) 0.00130 1.86494 89 C 4 dyz Ryd( 4d) 0.00020 3.52154 90 C 4 dx2y2 Ryd( 3d) 0.00106 1.72957 91 C 4 dx2y2 Ryd( 4d) 0.00033 3.63955 92 C 4 dz2 Ryd( 3d) 0.00104 1.31588 93 C 4 dz2 Ryd( 4d) 0.00021 3.44044 94 C 5 S Cor( 1S) 1.99883 -9.76011 95 C 5 S Val( 2S) 0.86586 -0.10519 96 C 5 S Ryd( 3S) 0.00219 1.25065 97 C 5 S Ryd( 4S) 0.00002 21.88924 98 C 5 px Val( 2p) 1.08340 -0.04358 99 C 5 px Ryd( 3p) 0.00428 1.21856 100 C 5 px Ryd( 4p) 0.00021 3.65566 101 C 5 py Val( 2p) 1.03285 -0.05833 102 C 5 py Ryd( 3p) 0.00695 1.02442 103 C 5 py Ryd( 4p) 0.00006 3.36181 104 C 5 pz Val( 2p) 1.01290 -0.06896 105 C 5 pz Ryd( 3p) 0.00493 0.90573 106 C 5 pz Ryd( 4p) 0.00005 3.23149 107 C 5 dxy Ryd( 3d) 0.00054 1.92320 108 C 5 dxy Ryd( 4d) 0.00046 3.50951 109 C 5 dxz Ryd( 3d) 0.00045 1.70445 110 C 5 dxz Ryd( 4d) 0.00033 3.36749 111 C 5 dyz Ryd( 3d) 0.00076 1.77931 112 C 5 dyz Ryd( 4d) 0.00024 3.43209 113 C 5 dx2y2 Ryd( 3d) 0.00055 2.07166 114 C 5 dx2y2 Ryd( 4d) 0.00071 3.39480 115 C 5 dz2 Ryd( 3d) 0.00054 1.74802 116 C 5 dz2 Ryd( 4d) 0.00028 3.27845 117 C 6 S Cor( 1S) 1.99895 -9.74714 118 C 6 S Val( 2S) 0.93484 -0.13133 119 C 6 S Ryd( 3S) 0.00160 1.51333 120 C 6 S Ryd( 4S) 0.00002 21.14409 121 C 6 px Val( 2p) 1.15247 -0.03442 122 C 6 px Ryd( 3p) 0.00553 1.21658 123 C 6 px Ryd( 4p) 0.00012 3.21466 124 C 6 py Val( 2p) 1.06252 -0.05718 125 C 6 py Ryd( 3p) 0.00226 1.00015 126 C 6 py Ryd( 4p) 0.00011 3.17685 127 C 6 pz Val( 2p) 1.04585 -0.07453 128 C 6 pz Ryd( 3p) 0.00197 0.86272 129 C 6 pz Ryd( 4p) 0.00008 3.00188 130 C 6 dxy Ryd( 3d) 0.00057 1.85484 131 C 6 dxy Ryd( 4d) 0.00035 3.36282 132 C 6 dxz Ryd( 3d) 0.00048 1.63916 133 C 6 dxz Ryd( 4d) 0.00023 3.21414 134 C 6 dyz Ryd( 3d) 0.00108 2.16321 135 C 6 dyz Ryd( 4d) 0.00013 3.40935 136 C 6 dx2y2 Ryd( 3d) 0.00065 1.94880 137 C 6 dx2y2 Ryd( 4d) 0.00030 3.48146 138 C 6 dz2 Ryd( 3d) 0.00052 1.53377 139 C 6 dz2 Ryd( 4d) 0.00011 3.12227 140 H 7 S Val( 1S) 0.79809 0.05184 141 H 7 S Ryd( 2S) 0.00298 0.53403 142 H 7 S Ryd( 3S) 0.00025 2.30213 143 H 7 px Ryd( 2p) 0.00022 2.84071 144 H 7 py Ryd( 2p) 0.00017 2.36853 145 H 7 pz Ryd( 2p) 0.00023 2.19062 146 C 8 S Cor( 1S) 1.99906 -9.75357 147 C 8 S Val( 2S) 0.94263 -0.13829 148 C 8 S Ryd( 3S) 0.00128 1.47523 149 C 8 S Ryd( 4S) 0.00002 20.56188 150 C 8 px Val( 2p) 1.13761 -0.03063 151 C 8 px Ryd( 3p) 0.00575 1.34216 152 C 8 px Ryd( 4p) 0.00011 2.97843 153 C 8 py Val( 2p) 1.05879 -0.05318 154 C 8 py Ryd( 3p) 0.00318 0.99075 155 C 8 py Ryd( 4p) 0.00012 2.93164 156 C 8 pz Val( 2p) 1.03036 -0.07435 157 C 8 pz Ryd( 3p) 0.00204 0.80484 158 C 8 pz Ryd( 4p) 0.00013 2.77344 159 C 8 dxy Ryd( 3d) 0.00057 1.97795 160 C 8 dxy Ryd( 4d) 0.00038 3.28629 161 C 8 dxz Ryd( 3d) 0.00040 1.72581 162 C 8 dxz Ryd( 4d) 0.00023 3.06316 163 C 8 dyz Ryd( 3d) 0.00100 2.18349 164 C 8 dyz Ryd( 4d) 0.00015 3.22892 165 C 8 dx2y2 Ryd( 3d) 0.00062 1.98401 166 C 8 dx2y2 Ryd( 4d) 0.00023 3.33273 167 C 8 dz2 Ryd( 3d) 0.00055 1.63971 168 C 8 dz2 Ryd( 4d) 0.00010 3.02643 169 C 9 S Cor( 1S) 1.99896 -9.74893 170 C 9 S Val( 2S) 0.93497 -0.13263 171 C 9 S Ryd( 3S) 0.00167 1.44976 172 C 9 S Ryd( 4S) 0.00002 21.08427 173 C 9 px Val( 2p) 1.07508 -0.03399 174 C 9 px Ryd( 3p) 0.00275 1.13759 175 C 9 px Ryd( 4p) 0.00018 3.35659 176 C 9 py Val( 2p) 1.11965 -0.05425 177 C 9 py Ryd( 3p) 0.00440 1.11982 178 C 9 py Ryd( 4p) 0.00009 3.05964 179 C 9 pz Val( 2p) 1.06338 -0.07821 180 C 9 pz Ryd( 3p) 0.00267 0.82341 181 C 9 pz Ryd( 4p) 0.00007 2.88495 182 C 9 dxy Ryd( 3d) 0.00056 1.98065 183 C 9 dxy Ryd( 4d) 0.00020 3.44432 184 C 9 dxz Ryd( 3d) 0.00046 1.71466 185 C 9 dxz Ryd( 4d) 0.00015 3.26038 186 C 9 dyz Ryd( 3d) 0.00102 1.64264 187 C 9 dyz Ryd( 4d) 0.00018 3.31376 188 C 9 dx2y2 Ryd( 3d) 0.00065 2.14305 189 C 9 dx2y2 Ryd( 4d) 0.00048 3.47729 190 C 9 dz2 Ryd( 3d) 0.00058 1.64665 191 C 9 dz2 Ryd( 4d) 0.00009 3.07871 192 H 10 S Val( 1S) 0.79971 0.05010 193 H 10 S Ryd( 2S) 0.00296 0.53362 194 H 10 S Ryd( 3S) 0.00024 2.27191 195 H 10 px Ryd( 2p) 0.00008 2.58096 196 H 10 py Ryd( 2p) 0.00026 2.58006 197 H 10 pz Ryd( 2p) 0.00027 2.21584 198 C 11 S Cor( 1S) 1.99882 -9.76253 199 C 11 S Val( 2S) 0.86489 -0.10602 200 C 11 S Ryd( 3S) 0.00238 1.26739 201 C 11 S Ryd( 4S) 0.00002 21.75157 202 C 11 px Val( 2p) 1.06359 -0.03641 203 C 11 px Ryd( 3p) 0.00628 1.25092 204 C 11 px Ryd( 4p) 0.00012 3.65695 205 C 11 py Val( 2p) 1.06392 -0.05969 206 C 11 py Ryd( 3p) 0.00445 1.09719 207 C 11 py Ryd( 4p) 0.00011 3.46328 208 C 11 pz Val( 2p) 1.01164 -0.07983 209 C 11 pz Ryd( 3p) 0.00460 0.82482 210 C 11 pz Ryd( 4p) 0.00006 3.19512 211 C 11 dxy Ryd( 3d) 0.00052 2.00760 212 C 11 dxy Ryd( 4d) 0.00065 3.51339 213 C 11 dxz Ryd( 3d) 0.00042 1.67055 214 C 11 dxz Ryd( 4d) 0.00037 3.32136 215 C 11 dyz Ryd( 3d) 0.00078 1.85757 216 C 11 dyz Ryd( 4d) 0.00027 3.38264 217 C 11 dx2y2 Ryd( 3d) 0.00059 1.90893 218 C 11 dx2y2 Ryd( 4d) 0.00057 3.58510 219 C 11 dz2 Ryd( 3d) 0.00056 1.65166 220 C 11 dz2 Ryd( 4d) 0.00020 3.30303 221 C 12 S Cor( 1S) 1.99909 -9.76504 222 C 12 S Val( 2S) 0.95347 -0.17109 223 C 12 S Ryd( 3S) 0.00112 1.21088 224 C 12 S Ryd( 4S) 0.00001 23.26751 225 C 12 px Val( 2p) 1.16104 -0.06554 226 C 12 px Ryd( 3p) 0.00621 0.90067 227 C 12 px Ryd( 4p) 0.00013 3.35277 228 C 12 py Val( 2p) 1.05175 -0.06659 229 C 12 py Ryd( 3p) 0.00215 0.72210 230 C 12 py Ryd( 4p) 0.00018 3.40569 231 C 12 pz Val( 2p) 1.04487 -0.06822 232 C 12 pz Ryd( 3p) 0.00227 0.79660 233 C 12 pz Ryd( 4p) 0.00019 3.32403 234 C 12 dxy Ryd( 3d) 0.00059 2.21463 235 C 12 dxy Ryd( 4d) 0.00023 2.79363 236 C 12 dxz Ryd( 3d) 0.00046 2.18544 237 C 12 dxz Ryd( 4d) 0.00027 2.73837 238 C 12 dyz Ryd( 3d) 0.00093 2.19035 239 C 12 dyz Ryd( 4d) 0.00022 3.13609 240 C 12 dx2y2 Ryd( 3d) 0.00089 2.22687 241 C 12 dx2y2 Ryd( 4d) 0.00024 2.72448 242 C 12 dz2 Ryd( 3d) 0.00065 2.15946 243 C 12 dz2 Ryd( 4d) 0.00019 2.68504 244 H 13 S Val( 1S) 0.77955 0.07905 245 H 13 S Ryd( 2S) 0.00900 0.85641 246 H 13 S Ryd( 3S) 0.00026 2.63262 247 H 13 px Ryd( 2p) 0.00025 2.89735 248 H 13 py Ryd( 2p) 0.00017 2.38393 249 H 13 pz Ryd( 2p) 0.00019 2.37579 250 C 14 S Cor( 1S) 1.99925 -9.74456 251 C 14 S Val( 2S) 1.08367 -0.21210 252 C 14 S Ryd( 3S) 0.00050 1.05784 253 C 14 S Ryd( 4S) 0.00001 23.24240 254 C 14 px Val( 2p) 1.16168 -0.06588 255 C 14 px Ryd( 3p) 0.00157 0.58502 256 C 14 px Ryd( 4p) 0.00008 3.17858 257 C 14 py Val( 2p) 1.11692 -0.06815 258 C 14 py Ryd( 3p) 0.00158 0.64142 259 C 14 py Ryd( 4p) 0.00008 3.11275 260 C 14 pz Val( 2p) 1.19118 -0.06533 261 C 14 pz Ryd( 3p) 0.00246 0.69446 262 C 14 pz Ryd( 4p) 0.00005 3.17260 263 C 14 dxy Ryd( 3d) 0.00088 1.63978 264 C 14 dxy Ryd( 4d) 0.00006 3.11264 265 C 14 dxz Ryd( 3d) 0.00081 1.60207 266 C 14 dxz Ryd( 4d) 0.00006 3.04088 267 C 14 dyz Ryd( 3d) 0.00138 1.70938 268 C 14 dyz Ryd( 4d) 0.00005 3.26852 269 C 14 dx2y2 Ryd( 3d) 0.00073 1.61067 270 C 14 dx2y2 Ryd( 4d) 0.00006 3.08094 271 C 14 dz2 Ryd( 3d) 0.00074 1.58939 272 C 14 dz2 Ryd( 4d) 0.00007 3.03363 273 H 15 S Val( 1S) 0.79038 0.06023 274 H 15 S Ryd( 2S) 0.00204 0.64174 275 H 15 S Ryd( 3S) 0.00019 2.34941 276 H 15 px Ryd( 2p) 0.00014 2.21366 277 H 15 py Ryd( 2p) 0.00014 2.24476 278 H 15 pz Ryd( 2p) 0.00016 2.48602 279 H 16 S Val( 1S) 0.80329 0.04184 280 H 16 S Ryd( 2S) 0.00171 0.50865 281 H 16 S Ryd( 3S) 0.00016 2.14489 282 H 16 px Ryd( 2p) 0.00012 1.98657 283 H 16 py Ryd( 2p) 0.00021 2.48451 284 H 16 pz Ryd( 2p) 0.00020 2.37521 285 H 17 S Val( 1S) 0.81072 0.03769 286 H 17 S Ryd( 2S) 0.00160 0.67322 287 H 17 S Ryd( 3S) 0.00019 2.04014 288 H 17 px Ryd( 2p) 0.00024 2.69688 289 H 17 py Ryd( 2p) 0.00016 2.11268 290 H 17 pz Ryd( 2p) 0.00016 2.02242 291 C 18 S Cor( 1S) 1.99927 -9.74727 292 C 18 S Val( 2S) 1.08767 -0.21642 293 C 18 S Ryd( 3S) 0.00048 1.04968 294 C 18 S Ryd( 4S) 0.00001 23.20418 295 C 18 px Val( 2p) 1.17119 -0.06697 296 C 18 px Ryd( 3p) 0.00162 0.59213 297 C 18 px Ryd( 4p) 0.00004 3.16414 298 C 18 py Val( 2p) 1.18527 -0.06606 299 C 18 py Ryd( 3p) 0.00240 0.63554 300 C 18 py Ryd( 4p) 0.00002 3.23525 301 C 18 pz Val( 2p) 1.09986 -0.07025 302 C 18 pz Ryd( 3p) 0.00152 0.56736 303 C 18 pz Ryd( 4p) 0.00007 3.18725 304 C 18 dxy Ryd( 3d) 0.00084 1.59501 305 C 18 dxy Ryd( 4d) 0.00004 3.02353 306 C 18 dxz Ryd( 3d) 0.00068 1.59162 307 C 18 dxz Ryd( 4d) 0.00006 3.01908 308 C 18 dyz Ryd( 3d) 0.00118 1.70875 309 C 18 dyz Ryd( 4d) 0.00007 3.21488 310 C 18 dx2y2 Ryd( 3d) 0.00093 1.60816 311 C 18 dx2y2 Ryd( 4d) 0.00005 3.05506 312 C 18 dz2 Ryd( 3d) 0.00082 1.60353 313 C 18 dz2 Ryd( 4d) 0.00005 3.04203 314 H 19 S Val( 1S) 0.80961 0.03868 315 H 19 S Ryd( 2S) 0.00165 0.64146 316 H 19 S Ryd( 3S) 0.00018 2.01266 317 H 19 px Ryd( 2p) 0.00023 2.68322 318 H 19 py Ryd( 2p) 0.00014 2.02555 319 H 19 pz Ryd( 2p) 0.00014 2.08117 320 H 20 S Val( 1S) 0.80465 0.03983 321 H 20 S Ryd( 2S) 0.00168 0.54507 322 H 20 S Ryd( 3S) 0.00014 2.11861 323 H 20 px Ryd( 2p) 0.00010 1.96824 324 H 20 py Ryd( 2p) 0.00017 2.38417 325 H 20 pz Ryd( 2p) 0.00021 2.45928 326 H 21 S Val( 1S) 0.79860 0.04769 327 H 21 S Ryd( 2S) 0.00148 0.53855 328 H 21 S Ryd( 3S) 0.00014 2.11481 329 H 21 px Ryd( 2p) 0.00016 2.17763 330 H 21 py Ryd( 2p) 0.00021 2.42464 331 H 21 pz Ryd( 2p) 0.00015 2.18643 332 C 22 S Cor( 1S) 1.99912 -9.77339 333 C 22 S Val( 2S) 0.95384 -0.17925 334 C 22 S Ryd( 3S) 0.00121 1.18458 335 C 22 S Ryd( 4S) 0.00001 23.24733 336 C 22 px Val( 2p) 1.11671 -0.06670 337 C 22 px Ryd( 3p) 0.00268 0.75174 338 C 22 px Ryd( 4p) 0.00012 3.42178 339 C 22 py Val( 2p) 1.06822 -0.07839 340 C 22 py Ryd( 3p) 0.00388 0.84013 341 C 22 py Ryd( 4p) 0.00020 3.33066 342 C 22 pz Val( 2p) 1.07333 -0.07840 343 C 22 pz Ryd( 3p) 0.00284 0.80616 344 C 22 pz Ryd( 4p) 0.00024 3.28421 345 C 22 dxy Ryd( 3d) 0.00087 2.13111 346 C 22 dxy Ryd( 4d) 0.00022 2.86314 347 C 22 dxz Ryd( 3d) 0.00081 2.11758 348 C 22 dxz Ryd( 4d) 0.00022 2.75526 349 C 22 dyz Ryd( 3d) 0.00048 2.06329 350 C 22 dyz Ryd( 4d) 0.00041 2.66799 351 C 22 dx2y2 Ryd( 3d) 0.00068 2.13341 352 C 22 dx2y2 Ryd( 4d) 0.00019 3.02512 353 C 22 dz2 Ryd( 3d) 0.00084 2.09356 354 C 22 dz2 Ryd( 4d) 0.00010 3.09758 355 H 23 S Val( 1S) 0.78350 0.06666 356 H 23 S Ryd( 2S) 0.00689 0.74571 357 H 23 S Ryd( 3S) 0.00026 2.63083 358 H 23 px Ryd( 2p) 0.00016 2.74251 359 H 23 py Ryd( 2p) 0.00021 2.39960 360 H 23 pz Ryd( 2p) 0.00021 2.44169 361 C 24 S Cor( 1S) 1.99927 -9.74978 362 C 24 S Val( 2S) 1.08516 -0.21848 363 C 24 S Ryd( 3S) 0.00047 1.03736 364 C 24 S Ryd( 4S) 0.00001 23.22489 365 C 24 px Val( 2p) 1.19948 -0.07158 366 C 24 px Ryd( 3p) 0.00196 0.67617 367 C 24 px Ryd( 4p) 0.00003 3.22898 368 C 24 py Val( 2p) 1.06850 -0.07119 369 C 24 py Ryd( 3p) 0.00098 0.53440 370 C 24 py Ryd( 4p) 0.00010 3.15116 371 C 24 pz Val( 2p) 1.19516 -0.07112 372 C 24 pz Ryd( 3p) 0.00267 0.64364 373 C 24 pz Ryd( 4p) 0.00001 3.22368 374 C 24 dxy Ryd( 3d) 0.00069 1.58137 375 C 24 dxy Ryd( 4d) 0.00008 3.05888 376 C 24 dxz Ryd( 3d) 0.00076 1.56773 377 C 24 dxz Ryd( 4d) 0.00005 3.05094 378 C 24 dyz Ryd( 3d) 0.00055 1.55011 379 C 24 dyz Ryd( 4d) 0.00008 3.00615 380 C 24 dx2y2 Ryd( 3d) 0.00126 1.63246 381 C 24 dx2y2 Ryd( 4d) 0.00003 3.14728 382 C 24 dz2 Ryd( 3d) 0.00129 1.66092 383 C 24 dz2 Ryd( 4d) 0.00004 3.20300 384 H 25 S Val( 1S) 0.79682 0.04573 385 H 25 S Ryd( 2S) 0.00123 0.62826 386 H 25 S Ryd( 3S) 0.00015 2.09679 387 H 25 px Ryd( 2p) 0.00015 1.97795 388 H 25 py Ryd( 2p) 0.00014 2.11821 389 H 25 pz Ryd( 2p) 0.00024 2.73862 390 H 26 S Val( 1S) 0.79741 0.04335 391 H 26 S Ryd( 2S) 0.00174 0.63386 392 H 26 S Ryd( 3S) 0.00017 2.18385 393 H 26 px Ryd( 2p) 0.00020 2.61507 394 H 26 py Ryd( 2p) 0.00015 2.23914 395 H 26 pz Ryd( 2p) 0.00013 2.00260 396 H 27 S Val( 1S) 0.81021 0.03505 397 H 27 S Ryd( 2S) 0.00153 0.67901 398 H 27 S Ryd( 3S) 0.00018 1.99695 399 H 27 px Ryd( 2p) 0.00018 2.31754 400 H 27 py Ryd( 2p) 0.00021 2.32868 401 H 27 pz Ryd( 2p) 0.00013 2.15333 402 C 28 S Cor( 1S) 1.99929 -9.75385 403 C 28 S Val( 2S) 1.08349 -0.21953 404 C 28 S Ryd( 3S) 0.00070 1.06924 405 C 28 S Ryd( 4S) 0.00001 23.21435 406 C 28 px Val( 2p) 1.20005 -0.07620 407 C 28 px Ryd( 3p) 0.00188 0.72991 408 C 28 px Ryd( 4p) 0.00003 3.22944 409 C 28 py Val( 2p) 1.19705 -0.07286 410 C 28 py Ryd( 3p) 0.00267 0.66938 411 C 28 py Ryd( 4p) 0.00002 3.23480 412 C 28 pz Val( 2p) 1.07137 -0.07483 413 C 28 pz Ryd( 3p) 0.00116 0.54650 414 C 28 pz Ryd( 4p) 0.00011 3.17287 415 C 28 dxy Ryd( 3d) 0.00087 1.55185 416 C 28 dxy Ryd( 4d) 0.00005 3.08693 417 C 28 dxz Ryd( 3d) 0.00064 1.54618 418 C 28 dxz Ryd( 4d) 0.00008 3.06099 419 C 28 dyz Ryd( 3d) 0.00050 1.53085 420 C 28 dyz Ryd( 4d) 0.00008 3.03635 421 C 28 dx2y2 Ryd( 3d) 0.00113 1.59937 422 C 28 dx2y2 Ryd( 4d) 0.00003 3.15295 423 C 28 dz2 Ryd( 3d) 0.00150 1.66418 424 C 28 dz2 Ryd( 4d) 0.00007 3.23859 425 H 29 S Val( 1S) 0.80307 0.03679 426 H 29 S Ryd( 2S) 0.00178 0.62788 427 H 29 S Ryd( 3S) 0.00018 2.02126 428 H 29 px Ryd( 2p) 0.00018 2.34788 429 H 29 py Ryd( 2p) 0.00013 2.11818 430 H 29 pz Ryd( 2p) 0.00020 2.33227 431 H 30 S Val( 1S) 0.79786 0.03771 432 H 30 S Ryd( 2S) 0.00176 0.58687 433 H 30 S Ryd( 3S) 0.00017 2.22070 434 H 30 px Ryd( 2p) 0.00021 2.59090 435 H 30 py Ryd( 2p) 0.00014 2.08847 436 H 30 pz Ryd( 2p) 0.00015 2.18297 437 H 31 S Val( 1S) 0.79880 0.04903 438 H 31 S Ryd( 2S) 0.00166 1.05900 439 H 31 S Ryd( 3S) 0.00028 1.99268 440 H 31 px Ryd( 2p) 0.00014 1.96698 441 H 31 py Ryd( 2p) 0.00025 2.71711 442 H 31 pz Ryd( 2p) 0.00015 2.15207 443 C 32 S Cor( 1S) 1.99873 -9.78607 444 C 32 S Val( 2S) 0.96892 -0.19202 445 C 32 S Ryd( 3S) 0.00370 1.54870 446 C 32 S Ryd( 4S) 0.00001 23.03884 447 C 32 px Val( 2p) 1.08364 -0.11461 448 C 32 px Ryd( 3p) 0.00355 0.80305 449 C 32 px Ryd( 4p) 0.00005 2.99743 450 C 32 py Val( 2p) 1.20708 -0.13369 451 C 32 py Ryd( 3p) 0.01030 1.25190 452 C 32 py Ryd( 4p) 0.00009 3.30921 453 C 32 pz Val( 2p) 1.09796 -0.08363 454 C 32 pz Ryd( 3p) 0.00488 1.13334 455 C 32 pz Ryd( 4p) 0.00010 3.08191 456 C 32 dxy Ryd( 3d) 0.00112 1.31239 457 C 32 dxy Ryd( 4d) 0.00020 3.46587 458 C 32 dxz Ryd( 3d) 0.00097 1.73839 459 C 32 dxz Ryd( 4d) 0.00020 3.46314 460 C 32 dyz Ryd( 3d) 0.00161 1.74610 461 C 32 dyz Ryd( 4d) 0.00033 3.63702 462 C 32 dx2y2 Ryd( 3d) 0.00186 1.55571 463 C 32 dx2y2 Ryd( 4d) 0.00024 3.52168 464 C 32 dz2 Ryd( 3d) 0.00084 1.62571 465 C 32 dz2 Ryd( 4d) 0.00031 3.51779 466 C 33 S Cor( 1S) 1.99882 -9.76996 467 C 33 S Val( 2S) 0.86879 -0.11577 468 C 33 S Ryd( 3S) 0.00244 1.25405 469 C 33 S Ryd( 4S) 0.00002 21.98242 470 C 33 px Val( 2p) 0.99569 -0.08946 471 C 33 px Ryd( 3p) 0.00583 0.77612 472 C 33 px Ryd( 4p) 0.00003 3.11644 473 C 33 py Val( 2p) 1.08088 -0.04938 474 C 33 py Ryd( 3p) 0.00543 1.19986 475 C 33 py Ryd( 4p) 0.00020 3.65479 476 C 33 pz Val( 2p) 1.04082 -0.06177 477 C 33 pz Ryd( 3p) 0.00772 1.09865 478 C 33 pz Ryd( 4p) 0.00008 3.42665 479 C 33 dxy Ryd( 3d) 0.00043 1.65856 480 C 33 dxy Ryd( 4d) 0.00027 3.17125 481 C 33 dxz Ryd( 3d) 0.00078 1.73415 482 C 33 dxz Ryd( 4d) 0.00023 3.33006 483 C 33 dyz Ryd( 3d) 0.00052 1.90841 484 C 33 dyz Ryd( 4d) 0.00059 3.46325 485 C 33 dx2y2 Ryd( 3d) 0.00074 2.22648 486 C 33 dx2y2 Ryd( 4d) 0.00048 3.35585 487 C 33 dz2 Ryd( 3d) 0.00047 1.82392 488 C 33 dz2 Ryd( 4d) 0.00041 3.38405 489 C 34 S Cor( 1S) 1.99894 -9.75499 490 C 34 S Val( 2S) 0.93571 -0.13886 491 C 34 S Ryd( 3S) 0.00171 1.47085 492 C 34 S Ryd( 4S) 0.00002 21.11272 493 C 34 px Val( 2p) 1.03630 -0.08997 494 C 34 px Ryd( 3p) 0.00170 0.79168 495 C 34 px Ryd( 4p) 0.00007 2.92330 496 C 34 py Val( 2p) 1.13196 -0.04295 497 C 34 py Ryd( 3p) 0.00479 1.15460 498 C 34 py Ryd( 4p) 0.00014 3.26312 499 C 34 pz Val( 2p) 1.09239 -0.05708 500 C 34 pz Ryd( 3p) 0.00380 1.12439 501 C 34 pz Ryd( 4p) 0.00011 3.21894 502 C 34 dxy Ryd( 3d) 0.00048 1.57578 503 C 34 dxy Ryd( 4d) 0.00019 3.18213 504 C 34 dxz Ryd( 3d) 0.00092 1.84923 505 C 34 dxz Ryd( 4d) 0.00008 3.30814 506 C 34 dyz Ryd( 3d) 0.00060 1.98994 507 C 34 dyz Ryd( 4d) 0.00052 3.51363 508 C 34 dx2y2 Ryd( 3d) 0.00086 1.83518 509 C 34 dx2y2 Ryd( 4d) 0.00018 3.35047 510 C 34 dz2 Ryd( 3d) 0.00049 1.77304 511 C 34 dz2 Ryd( 4d) 0.00016 3.29512 512 H 35 S Val( 1S) 0.79402 0.04869 513 H 35 S Ryd( 2S) 0.00295 0.53656 514 H 35 S Ryd( 3S) 0.00025 2.30648 515 H 35 px Ryd( 2p) 0.00024 2.10339 516 H 35 py Ryd( 2p) 0.00017 2.76532 517 H 35 pz Ryd( 2p) 0.00019 2.53503 518 C 36 S Cor( 1S) 1.99905 -9.76325 519 C 36 S Val( 2S) 0.94394 -0.14797 520 C 36 S Ryd( 3S) 0.00137 1.45304 521 C 36 S Ryd( 4S) 0.00002 20.51413 522 C 36 px Val( 2p) 1.00284 -0.09091 523 C 36 px Ryd( 3p) 0.00173 0.72808 524 C 36 px Ryd( 4p) 0.00013 2.78380 525 C 36 py Val( 2p) 1.16210 -0.03973 526 C 36 py Ryd( 3p) 0.00639 1.41049 527 C 36 py Ryd( 4p) 0.00010 2.93847 528 C 36 pz Val( 2p) 1.04951 -0.05409 529 C 36 pz Ryd( 3p) 0.00299 0.98567 530 C 36 pz Ryd( 4p) 0.00014 2.97805 531 C 36 dxy Ryd( 3d) 0.00038 1.61116 532 C 36 dxy Ryd( 4d) 0.00011 2.97791 533 C 36 dxz Ryd( 3d) 0.00086 2.12325 534 C 36 dxz Ryd( 4d) 0.00020 3.17705 535 C 36 dyz Ryd( 3d) 0.00059 2.06840 536 C 36 dyz Ryd( 4d) 0.00026 3.34875 537 C 36 dx2y2 Ryd( 3d) 0.00087 1.75477 538 C 36 dx2y2 Ryd( 4d) 0.00022 3.28767 539 C 36 dz2 Ryd( 3d) 0.00051 1.88051 540 C 36 dz2 Ryd( 4d) 0.00029 3.19077 541 C 37 S Cor( 1S) 1.99894 -9.75550 542 C 37 S Val( 2S) 0.93410 -0.13939 543 C 37 S Ryd( 3S) 0.00181 1.45701 544 C 37 S Ryd( 4S) 0.00002 21.21560 545 C 37 px Val( 2p) 1.04370 -0.09307 546 C 37 px Ryd( 3p) 0.00215 0.74757 547 C 37 px Ryd( 4p) 0.00007 2.87586 548 C 37 py Val( 2p) 1.08726 -0.04484 549 C 37 py Ryd( 3p) 0.00326 1.10743 550 C 37 py Ryd( 4p) 0.00017 3.36221 551 C 37 pz Val( 2p) 1.13117 -0.05684 552 C 37 pz Ryd( 3p) 0.00491 1.20024 553 C 37 pz Ryd( 4p) 0.00007 3.15251 554 C 37 dxy Ryd( 3d) 0.00041 1.63805 555 C 37 dxy Ryd( 4d) 0.00017 3.21201 556 C 37 dxz Ryd( 3d) 0.00088 1.61831 557 C 37 dxz Ryd( 4d) 0.00013 3.24039 558 C 37 dyz Ryd( 3d) 0.00063 2.14353 559 C 37 dyz Ryd( 4d) 0.00031 3.54052 560 C 37 dx2y2 Ryd( 3d) 0.00089 1.99796 561 C 37 dx2y2 Ryd( 4d) 0.00026 3.34835 562 C 37 dz2 Ryd( 3d) 0.00051 1.63790 563 C 37 dz2 Ryd( 4d) 0.00027 3.23486 564 H 38 S Val( 1S) 0.79580 0.04577 565 H 38 S Ryd( 2S) 0.00306 0.52917 566 H 38 S Ryd( 3S) 0.00027 2.28257 567 H 38 px Ryd( 2p) 0.00027 2.11064 568 H 38 py Ryd( 2p) 0.00009 2.61439 569 H 38 pz Ryd( 2p) 0.00026 2.65284 570 C 39 S Cor( 1S) 1.99882 -9.77367 571 C 39 S Val( 2S) 0.87206 -0.12190 572 C 39 S Ryd( 3S) 0.00295 1.24390 573 C 39 S Ryd( 4S) 0.00002 22.18615 574 C 39 px Val( 2p) 1.00180 -0.09712 575 C 39 px Ryd( 3p) 0.00502 0.77928 576 C 39 px Ryd( 4p) 0.00003 3.08891 577 C 39 py Val( 2p) 1.07081 -0.04826 578 C 39 py Ryd( 3p) 0.00680 1.17086 579 C 39 py Ryd( 4p) 0.00015 3.58318 580 C 39 pz Val( 2p) 1.06295 -0.06779 581 C 39 pz Ryd( 3p) 0.00543 1.12295 582 C 39 pz Ryd( 4p) 0.00009 3.39050 583 C 39 dxy Ryd( 3d) 0.00042 1.66820 584 C 39 dxy Ryd( 4d) 0.00029 3.10353 585 C 39 dxz Ryd( 3d) 0.00062 1.75539 586 C 39 dxz Ryd( 4d) 0.00024 3.29866 587 C 39 dyz Ryd( 3d) 0.00048 2.04594 588 C 39 dyz Ryd( 4d) 0.00073 3.44192 589 C 39 dx2y2 Ryd( 3d) 0.00092 2.06014 590 C 39 dx2y2 Ryd( 4d) 0.00034 3.43856 591 C 39 dz2 Ryd( 3d) 0.00058 1.79680 592 C 39 dz2 Ryd( 4d) 0.00035 3.43652 593 C 40 S Cor( 1S) 1.99910 -9.76629 594 C 40 S Val( 2S) 0.95574 -0.17476 595 C 40 S Ryd( 3S) 0.00118 1.19137 596 C 40 S Ryd( 4S) 0.00001 23.23564 597 C 40 px Val( 2p) 1.04693 -0.07163 598 C 40 px Ryd( 3p) 0.00233 0.78079 599 C 40 px Ryd( 4p) 0.00015 3.31674 600 C 40 py Val( 2p) 1.18146 -0.06638 601 C 40 py Ryd( 3p) 0.00578 0.85854 602 C 40 py Ryd( 4p) 0.00011 3.34389 603 C 40 pz Val( 2p) 1.03243 -0.06751 604 C 40 pz Ryd( 3p) 0.00282 0.75659 605 C 40 pz Ryd( 4p) 0.00017 3.36453 606 C 40 dxy Ryd( 3d) 0.00071 2.05929 607 C 40 dxy Ryd( 4d) 0.00018 2.88267 608 C 40 dxz Ryd( 3d) 0.00090 2.05913 609 C 40 dxz Ryd( 4d) 0.00021 3.20038 610 C 40 dyz Ryd( 3d) 0.00023 2.04025 611 C 40 dyz Ryd( 4d) 0.00035 2.73196 612 C 40 dx2y2 Ryd( 3d) 0.00098 2.08491 613 C 40 dx2y2 Ryd( 4d) 0.00019 2.87065 614 C 40 dz2 Ryd( 3d) 0.00094 2.08172 615 C 40 dz2 Ryd( 4d) 0.00022 3.03027 616 H 41 S Val( 1S) 0.76193 0.08978 617 H 41 S Ryd( 2S) 0.00485 0.76059 618 H 41 S Ryd( 3S) 0.00034 2.54411 619 H 41 px Ryd( 2p) 0.00020 2.33057 620 H 41 py Ryd( 2p) 0.00024 2.93351 621 H 41 pz Ryd( 2p) 0.00015 2.34313 622 C 42 S Cor( 1S) 1.99926 -9.74651 623 C 42 S Val( 2S) 1.08135 -0.21199 624 C 42 S Ryd( 3S) 0.00060 1.11577 625 C 42 S Ryd( 4S) 0.00001 23.18073 626 C 42 px Val( 2p) 1.10551 -0.06790 627 C 42 px Ryd( 3p) 0.00169 0.65272 628 C 42 px Ryd( 4p) 0.00010 3.11077 629 C 42 py Val( 2p) 1.15930 -0.06664 630 C 42 py Ryd( 3p) 0.00132 0.68189 631 C 42 py Ryd( 4p) 0.00007 3.16017 632 C 42 pz Val( 2p) 1.20496 -0.06768 633 C 42 pz Ryd( 3p) 0.00301 0.67883 634 C 42 pz Ryd( 4p) 0.00004 3.25607 635 C 42 dxy Ryd( 3d) 0.00082 1.64457 636 C 42 dxy Ryd( 4d) 0.00007 3.08587 637 C 42 dxz Ryd( 3d) 0.00123 1.71135 638 C 42 dxz Ryd( 4d) 0.00008 3.24414 639 C 42 dyz Ryd( 3d) 0.00049 1.52408 640 C 42 dyz Ryd( 4d) 0.00005 2.90293 641 C 42 dx2y2 Ryd( 3d) 0.00095 1.64792 642 C 42 dx2y2 Ryd( 4d) 0.00007 3.12653 643 C 42 dz2 Ryd( 3d) 0.00093 1.66219 644 C 42 dz2 Ryd( 4d) 0.00004 3.12885 645 H 43 S Val( 1S) 0.79444 0.05915 646 H 43 S Ryd( 2S) 0.00284 0.80185 647 H 43 S Ryd( 3S) 0.00024 2.49308 648 H 43 px Ryd( 2p) 0.00016 2.44592 649 H 43 py Ryd( 2p) 0.00014 2.02161 650 H 43 pz Ryd( 2p) 0.00016 2.48383 651 H 44 S Val( 1S) 0.79612 0.04532 652 H 44 S Ryd( 2S) 0.00158 0.55040 653 H 44 S Ryd( 3S) 0.00017 2.17664 654 H 44 px Ryd( 2p) 0.00021 2.28763 655 H 44 py Ryd( 2p) 0.00012 2.08444 656 H 44 pz Ryd( 2p) 0.00024 2.53279 657 H 45 S Val( 1S) 0.81310 0.03624 658 H 45 S Ryd( 2S) 0.00157 0.66100 659 H 45 S Ryd( 3S) 0.00020 2.05606 660 H 45 px Ryd( 2p) 0.00018 2.08042 661 H 45 py Ryd( 2p) 0.00026 2.79597 662 H 45 pz Ryd( 2p) 0.00015 1.96668 663 C 46 S Cor( 1S) 1.99926 -9.74918 664 C 46 S Val( 2S) 1.08629 -0.21631 665 C 46 S Ryd( 3S) 0.00063 1.06356 666 C 46 S Ryd( 4S) 0.00001 23.21898 667 C 46 px Val( 2p) 1.14976 -0.06687 668 C 46 px Ryd( 3p) 0.00195 0.63509 669 C 46 px Ryd( 4p) 0.00010 3.06747 670 C 46 py Val( 2p) 1.18964 -0.06837 671 C 46 py Ryd( 3p) 0.00171 0.61263 672 C 46 py Ryd( 4p) 0.00008 3.15813 673 C 46 pz Val( 2p) 1.11567 -0.07102 674 C 46 pz Ryd( 3p) 0.00173 0.62239 675 C 46 pz Ryd( 4p) 0.00006 3.14969 676 C 46 dxy Ryd( 3d) 0.00099 1.65440 677 C 46 dxy Ryd( 4d) 0.00006 3.07429 678 C 46 dxz Ryd( 3d) 0.00113 1.75035 679 C 46 dxz Ryd( 4d) 0.00003 3.19996 680 C 46 dyz Ryd( 3d) 0.00027 1.54301 681 C 46 dyz Ryd( 4d) 0.00006 2.90310 682 C 46 dx2y2 Ryd( 3d) 0.00101 1.62850 683 C 46 dx2y2 Ryd( 4d) 0.00005 3.03952 684 C 46 dz2 Ryd( 3d) 0.00103 1.69173 685 C 46 dz2 Ryd( 4d) 0.00006 3.16817 686 H 47 S Val( 1S) 0.81000 0.03646 687 H 47 S Ryd( 2S) 0.00190 0.56708 688 H 47 S Ryd( 3S) 0.00021 2.05697 689 H 47 px Ryd( 2p) 0.00020 2.05973 690 H 47 py Ryd( 2p) 0.00023 2.67694 691 H 47 pz Ryd( 2p) 0.00013 2.05666 692 H 48 S Val( 1S) 0.80311 0.03972 693 H 48 S Ryd( 2S) 0.00173 0.46647 694 H 48 S Ryd( 3S) 0.00017 2.12964 695 H 48 px Ryd( 2p) 0.00019 2.17272 696 H 48 py Ryd( 2p) 0.00012 1.99763 697 H 48 pz Ryd( 2p) 0.00025 2.65730 698 H 49 S Val( 1S) 0.79985 0.05107 699 H 49 S Ryd( 2S) 0.00219 0.60682 700 H 49 S Ryd( 3S) 0.00022 2.28141 701 H 49 px Ryd( 2p) 0.00019 2.53981 702 H 49 py Ryd( 2p) 0.00014 2.23826 703 H 49 pz Ryd( 2p) 0.00012 2.07348 704 C 50 S Cor( 1S) 1.99911 -9.77142 705 C 50 S Val( 2S) 0.95209 -0.17767 706 C 50 S Ryd( 3S) 0.00116 1.21553 707 C 50 S Ryd( 4S) 0.00001 23.27964 708 C 50 px Val( 2p) 1.05852 -0.08094 709 C 50 px Ryd( 3p) 0.00329 0.78283 710 C 50 px Ryd( 4p) 0.00020 3.31085 711 C 50 py Val( 2p) 1.16444 -0.06713 712 C 50 py Ryd( 3p) 0.00401 0.80392 713 C 50 py Ryd( 4p) 0.00012 3.43878 714 C 50 pz Val( 2p) 1.04828 -0.07584 715 C 50 pz Ryd( 3p) 0.00383 0.84981 716 C 50 pz Ryd( 4p) 0.00019 3.39210 717 C 50 dxy Ryd( 3d) 0.00055 2.09228 718 C 50 dxy Ryd( 4d) 0.00023 2.59641 719 C 50 dxz Ryd( 3d) 0.00054 2.07599 720 C 50 dxz Ryd( 4d) 0.00030 2.82722 721 C 50 dyz Ryd( 3d) 0.00092 2.15500 722 C 50 dyz Ryd( 4d) 0.00017 2.93528 723 C 50 dx2y2 Ryd( 3d) 0.00104 2.18682 724 C 50 dx2y2 Ryd( 4d) 0.00010 3.09568 725 C 50 dz2 Ryd( 3d) 0.00063 2.12278 726 C 50 dz2 Ryd( 4d) 0.00028 2.90852 727 H 51 S Val( 1S) 0.76893 0.08097 728 H 51 S Ryd( 2S) 0.00538 0.78264 729 H 51 S Ryd( 3S) 0.00020 2.63189 730 H 51 px Ryd( 2p) 0.00020 2.31232 731 H 51 py Ryd( 2p) 0.00020 2.95220 732 H 51 pz Ryd( 2p) 0.00019 2.42997 733 C 52 S Cor( 1S) 1.99925 -9.74508 734 C 52 S Val( 2S) 1.08170 -0.21162 735 C 52 S Ryd( 3S) 0.00064 1.04623 736 C 52 S Ryd( 4S) 0.00001 23.25978 737 C 52 px Val( 2p) 1.06075 -0.06681 738 C 52 px Ryd( 3p) 0.00134 0.60168 739 C 52 px Ryd( 4p) 0.00012 3.03618 740 C 52 py Val( 2p) 1.19365 -0.06871 741 C 52 py Ryd( 3p) 0.00197 0.66009 742 C 52 py Ryd( 4p) 0.00006 3.20543 743 C 52 pz Val( 2p) 1.21063 -0.06645 744 C 52 pz Ryd( 3p) 0.00283 0.66779 745 C 52 pz Ryd( 4p) 0.00004 3.21931 746 C 52 dxy Ryd( 3d) 0.00030 1.54886 747 C 52 dxy Ryd( 4d) 0.00014 2.94801 748 C 52 dxz Ryd( 3d) 0.00073 1.64246 749 C 52 dxz Ryd( 4d) 0.00008 3.13408 750 C 52 dyz Ryd( 3d) 0.00114 1.62334 751 C 52 dyz Ryd( 4d) 0.00003 3.12865 752 C 52 dx2y2 Ryd( 3d) 0.00136 1.72191 753 C 52 dx2y2 Ryd( 4d) 0.00002 3.25568 754 C 52 dz2 Ryd( 3d) 0.00092 1.63866 755 C 52 dz2 Ryd( 4d) 0.00004 3.09288 756 H 53 S Val( 1S) 0.78448 0.06792 757 H 53 S Ryd( 2S) 0.00200 0.74792 758 H 53 S Ryd( 3S) 0.00023 2.35297 759 H 53 px Ryd( 2p) 0.00014 2.33943 760 H 53 py Ryd( 2p) 0.00014 2.07069 761 H 53 pz Ryd( 2p) 0.00017 2.60390 762 H 54 S Val( 1S) 0.80156 0.04148 763 H 54 S Ryd( 2S) 0.00166 0.50413 764 H 54 S Ryd( 3S) 0.00016 2.16792 765 H 54 px Ryd( 2p) 0.00017 2.19456 766 H 54 py Ryd( 2p) 0.00016 2.27337 767 H 54 pz Ryd( 2p) 0.00021 2.39958 768 H 55 S Val( 1S) 0.81182 0.03526 769 H 55 S Ryd( 2S) 0.00164 0.64651 770 H 55 S Ryd( 3S) 0.00020 2.03048 771 H 55 px Ryd( 2p) 0.00020 2.19914 772 H 55 py Ryd( 2p) 0.00022 2.62615 773 H 55 pz Ryd( 2p) 0.00014 2.01467 774 C 56 S Cor( 1S) 1.99930 -9.75262 775 C 56 S Val( 2S) 1.08404 -0.21911 776 C 56 S Ryd( 3S) 0.00066 1.10720 777 C 56 S Ryd( 4S) 0.00001 23.16178 778 C 56 px Val( 2p) 1.17505 -0.07001 779 C 56 px Ryd( 3p) 0.00245 0.65079 780 C 56 px Ryd( 4p) 0.00002 3.24714 781 C 56 py Val( 2p) 1.19504 -0.07482 782 C 56 py Ryd( 3p) 0.00186 0.65421 783 C 56 py Ryd( 4p) 0.00004 3.18876 784 C 56 pz Val( 2p) 1.09198 -0.07549 785 C 56 pz Ryd( 3p) 0.00147 0.54874 786 C 56 pz Ryd( 4p) 0.00009 3.20598 787 C 56 dxy Ryd( 3d) 0.00062 1.49010 788 C 56 dxy Ryd( 4d) 0.00006 2.97885 789 C 56 dxz Ryd( 3d) 0.00079 1.54537 790 C 56 dxz Ryd( 4d) 0.00004 3.05600 791 C 56 dyz Ryd( 3d) 0.00089 1.60716 792 C 56 dyz Ryd( 4d) 0.00010 3.15790 793 C 56 dx2y2 Ryd( 3d) 0.00127 1.65383 794 C 56 dx2y2 Ryd( 4d) 0.00005 3.23578 795 C 56 dz2 Ryd( 3d) 0.00106 1.58191 796 C 56 dz2 Ryd( 4d) 0.00006 3.13427 797 H 57 S Val( 1S) 0.80815 0.03497 798 H 57 S Ryd( 2S) 0.00152 0.67243 799 H 57 S Ryd( 3S) 0.00020 1.98889 800 H 57 px Ryd( 2p) 0.00013 2.02745 801 H 57 py Ryd( 2p) 0.00022 2.57503 802 H 57 pz Ryd( 2p) 0.00018 2.19388 803 H 58 S Val( 1S) 0.80010 0.03691 804 H 58 S Ryd( 2S) 0.00176 0.49169 805 H 58 S Ryd( 3S) 0.00016 2.17309 806 H 58 px Ryd( 2p) 0.00015 2.04176 807 H 58 py Ryd( 2p) 0.00016 2.35301 808 H 58 pz Ryd( 2p) 0.00021 2.43510 809 H 59 S Val( 1S) 0.79703 0.05419 810 H 59 S Ryd( 2S) 0.00106 0.88008 811 H 59 S Ryd( 3S) 0.00020 2.14568 812 H 59 px Ryd( 2p) 0.00025 2.79350 813 H 59 py Ryd( 2p) 0.00016 1.93885 814 H 59 pz Ryd( 2p) 0.00014 2.08405 815 C 60 S Cor( 1S) 1.99872 -9.77066 816 C 60 S Val( 2S) 0.95451 -0.16518 817 C 60 S Ryd( 3S) 0.00216 1.61509 818 C 60 S Ryd( 4S) 0.00002 22.70250 819 C 60 px Val( 2p) 1.17450 -0.09967 820 C 60 px Ryd( 3p) 0.00726 1.28605 821 C 60 px Ryd( 4p) 0.00012 3.42737 822 C 60 py Val( 2p) 1.11098 -0.08077 823 C 60 py Ryd( 3p) 0.00572 1.13512 824 C 60 py Ryd( 4p) 0.00010 3.21533 825 C 60 pz Val( 2p) 1.07301 -0.09482 826 C 60 pz Ryd( 3p) 0.00287 0.90117 827 C 60 pz Ryd( 4p) 0.00008 3.13829 828 C 60 dxy Ryd( 3d) 0.00136 1.75641 829 C 60 dxy Ryd( 4d) 0.00045 3.50559 830 C 60 dxz Ryd( 3d) 0.00099 1.48382 831 C 60 dxz Ryd( 4d) 0.00026 3.45763 832 C 60 dyz Ryd( 3d) 0.00130 1.86498 833 C 60 dyz Ryd( 4d) 0.00020 3.52154 834 C 60 dx2y2 Ryd( 3d) 0.00106 1.72956 835 C 60 dx2y2 Ryd( 4d) 0.00033 3.63953 836 C 60 dz2 Ryd( 3d) 0.00104 1.31590 837 C 60 dz2 Ryd( 4d) 0.00021 3.44044 838 C 61 S Cor( 1S) 1.99883 -9.76011 839 C 61 S Val( 2S) 0.86585 -0.10519 840 C 61 S Ryd( 3S) 0.00219 1.25068 841 C 61 S Ryd( 4S) 0.00002 21.88912 842 C 61 px Val( 2p) 1.08340 -0.04358 843 C 61 px Ryd( 3p) 0.00428 1.21858 844 C 61 px Ryd( 4p) 0.00021 3.65567 845 C 61 py Val( 2p) 1.03285 -0.05833 846 C 61 py Ryd( 3p) 0.00695 1.02448 847 C 61 py Ryd( 4p) 0.00006 3.36185 848 C 61 pz Val( 2p) 1.01289 -0.06896 849 C 61 pz Ryd( 3p) 0.00493 0.90568 850 C 61 pz Ryd( 4p) 0.00005 3.23144 851 C 61 dxy Ryd( 3d) 0.00054 1.92319 852 C 61 dxy Ryd( 4d) 0.00046 3.50956 853 C 61 dxz Ryd( 3d) 0.00045 1.70439 854 C 61 dxz Ryd( 4d) 0.00033 3.36749 855 C 61 dyz Ryd( 3d) 0.00076 1.77927 856 C 61 dyz Ryd( 4d) 0.00024 3.43211 857 C 61 dx2y2 Ryd( 3d) 0.00055 2.07168 858 C 61 dx2y2 Ryd( 4d) 0.00071 3.39487 859 C 61 dz2 Ryd( 3d) 0.00054 1.74802 860 C 61 dz2 Ryd( 4d) 0.00028 3.27845 861 C 62 S Cor( 1S) 1.99895 -9.74714 862 C 62 S Val( 2S) 0.93484 -0.13133 863 C 62 S Ryd( 3S) 0.00160 1.51335 864 C 62 S Ryd( 4S) 0.00002 21.14408 865 C 62 px Val( 2p) 1.15247 -0.03442 866 C 62 px Ryd( 3p) 0.00553 1.21658 867 C 62 px Ryd( 4p) 0.00012 3.21468 868 C 62 py Val( 2p) 1.06253 -0.05718 869 C 62 py Ryd( 3p) 0.00226 1.00016 870 C 62 py Ryd( 4p) 0.00011 3.17689 871 C 62 pz Val( 2p) 1.04584 -0.07454 872 C 62 pz Ryd( 3p) 0.00197 0.86271 873 C 62 pz Ryd( 4p) 0.00008 3.00185 874 C 62 dxy Ryd( 3d) 0.00057 1.85487 875 C 62 dxy Ryd( 4d) 0.00035 3.36286 876 C 62 dxz Ryd( 3d) 0.00048 1.63913 877 C 62 dxz Ryd( 4d) 0.00023 3.21410 878 C 62 dyz Ryd( 3d) 0.00108 2.16315 879 C 62 dyz Ryd( 4d) 0.00013 3.40931 880 C 62 dx2y2 Ryd( 3d) 0.00065 1.94885 881 C 62 dx2y2 Ryd( 4d) 0.00030 3.48151 882 C 62 dz2 Ryd( 3d) 0.00052 1.53376 883 C 62 dz2 Ryd( 4d) 0.00011 3.12226 884 H 63 S Val( 1S) 0.79809 0.05184 885 H 63 S Ryd( 2S) 0.00298 0.53403 886 H 63 S Ryd( 3S) 0.00025 2.30211 887 H 63 px Ryd( 2p) 0.00022 2.84070 888 H 63 py Ryd( 2p) 0.00017 2.36857 889 H 63 pz Ryd( 2p) 0.00023 2.19059 890 C 64 S Cor( 1S) 1.99906 -9.75357 891 C 64 S Val( 2S) 0.94263 -0.13830 892 C 64 S Ryd( 3S) 0.00128 1.47523 893 C 64 S Ryd( 4S) 0.00002 20.56187 894 C 64 px Val( 2p) 1.13761 -0.03064 895 C 64 px Ryd( 3p) 0.00575 1.34216 896 C 64 px Ryd( 4p) 0.00011 2.97844 897 C 64 py Val( 2p) 1.05879 -0.05318 898 C 64 py Ryd( 3p) 0.00318 0.99076 899 C 64 py Ryd( 4p) 0.00012 2.93165 900 C 64 pz Val( 2p) 1.03035 -0.07436 901 C 64 pz Ryd( 3p) 0.00204 0.80482 902 C 64 pz Ryd( 4p) 0.00013 2.77344 903 C 64 dxy Ryd( 3d) 0.00057 1.97797 904 C 64 dxy Ryd( 4d) 0.00038 3.28632 905 C 64 dxz Ryd( 3d) 0.00040 1.72579 906 C 64 dxz Ryd( 4d) 0.00023 3.06314 907 C 64 dyz Ryd( 3d) 0.00100 2.18346 908 C 64 dyz Ryd( 4d) 0.00015 3.22891 909 C 64 dx2y2 Ryd( 3d) 0.00062 1.98402 910 C 64 dx2y2 Ryd( 4d) 0.00023 3.33276 911 C 64 dz2 Ryd( 3d) 0.00055 1.63971 912 C 64 dz2 Ryd( 4d) 0.00010 3.02644 913 C 65 S Cor( 1S) 1.99896 -9.74893 914 C 65 S Val( 2S) 0.93497 -0.13263 915 C 65 S Ryd( 3S) 0.00167 1.44978 916 C 65 S Ryd( 4S) 0.00002 21.08420 917 C 65 px Val( 2p) 1.07508 -0.03399 918 C 65 px Ryd( 3p) 0.00275 1.13760 919 C 65 px Ryd( 4p) 0.00018 3.35658 920 C 65 py Val( 2p) 1.11965 -0.05425 921 C 65 py Ryd( 3p) 0.00440 1.11985 922 C 65 py Ryd( 4p) 0.00009 3.05964 923 C 65 pz Val( 2p) 1.06337 -0.07821 924 C 65 pz Ryd( 3p) 0.00267 0.82339 925 C 65 pz Ryd( 4p) 0.00007 2.88494 926 C 65 dxy Ryd( 3d) 0.00056 1.98068 927 C 65 dxy Ryd( 4d) 0.00020 3.44435 928 C 65 dxz Ryd( 3d) 0.00046 1.71464 929 C 65 dxz Ryd( 4d) 0.00015 3.26038 930 C 65 dyz Ryd( 3d) 0.00102 1.64262 931 C 65 dyz Ryd( 4d) 0.00018 3.31375 932 C 65 dx2y2 Ryd( 3d) 0.00065 2.14304 933 C 65 dx2y2 Ryd( 4d) 0.00048 3.47730 934 C 65 dz2 Ryd( 3d) 0.00058 1.64666 935 C 65 dz2 Ryd( 4d) 0.00009 3.07872 936 H 66 S Val( 1S) 0.79971 0.05010 937 H 66 S Ryd( 2S) 0.00296 0.53363 938 H 66 S Ryd( 3S) 0.00024 2.27191 939 H 66 px Ryd( 2p) 0.00008 2.58096 940 H 66 py Ryd( 2p) 0.00026 2.58009 941 H 66 pz Ryd( 2p) 0.00027 2.21580 942 C 67 S Cor( 1S) 1.99882 -9.76253 943 C 67 S Val( 2S) 0.86488 -0.10602 944 C 67 S Ryd( 3S) 0.00238 1.26743 945 C 67 S Ryd( 4S) 0.00002 21.75143 946 C 67 px Val( 2p) 1.06359 -0.03641 947 C 67 px Ryd( 3p) 0.00628 1.25095 948 C 67 px Ryd( 4p) 0.00012 3.65694 949 C 67 py Val( 2p) 1.06392 -0.05969 950 C 67 py Ryd( 3p) 0.00445 1.09721 951 C 67 py Ryd( 4p) 0.00011 3.46328 952 C 67 pz Val( 2p) 1.01164 -0.07983 953 C 67 pz Ryd( 3p) 0.00460 0.82484 954 C 67 pz Ryd( 4p) 0.00006 3.19513 955 C 67 dxy Ryd( 3d) 0.00052 2.00763 956 C 67 dxy Ryd( 4d) 0.00065 3.51338 957 C 67 dxz Ryd( 3d) 0.00042 1.67054 958 C 67 dxz Ryd( 4d) 0.00037 3.32136 959 C 67 dyz Ryd( 3d) 0.00078 1.85760 960 C 67 dyz Ryd( 4d) 0.00027 3.38265 961 C 67 dx2y2 Ryd( 3d) 0.00059 1.90895 962 C 67 dx2y2 Ryd( 4d) 0.00057 3.58511 963 C 67 dz2 Ryd( 3d) 0.00056 1.65169 964 C 67 dz2 Ryd( 4d) 0.00020 3.30305 965 C 68 S Cor( 1S) 1.99909 -9.76504 966 C 68 S Val( 2S) 0.95346 -0.17109 967 C 68 S Ryd( 3S) 0.00112 1.21091 968 C 68 S Ryd( 4S) 0.00001 23.26751 969 C 68 px Val( 2p) 1.16104 -0.06554 970 C 68 px Ryd( 3p) 0.00621 0.90069 971 C 68 px Ryd( 4p) 0.00013 3.35278 972 C 68 py Val( 2p) 1.05174 -0.06659 973 C 68 py Ryd( 3p) 0.00214 0.72207 974 C 68 py Ryd( 4p) 0.00018 3.40570 975 C 68 pz Val( 2p) 1.04488 -0.06822 976 C 68 pz Ryd( 3p) 0.00227 0.79663 977 C 68 pz Ryd( 4p) 0.00019 3.32404 978 C 68 dxy Ryd( 3d) 0.00059 2.21460 979 C 68 dxy Ryd( 4d) 0.00023 2.79340 980 C 68 dxz Ryd( 3d) 0.00046 2.18549 981 C 68 dxz Ryd( 4d) 0.00027 2.73858 982 C 68 dyz Ryd( 3d) 0.00093 2.19036 983 C 68 dyz Ryd( 4d) 0.00022 3.13608 984 C 68 dx2y2 Ryd( 3d) 0.00089 2.22694 985 C 68 dx2y2 Ryd( 4d) 0.00024 2.72469 986 C 68 dz2 Ryd( 3d) 0.00065 2.15945 987 C 68 dz2 Ryd( 4d) 0.00019 2.68482 988 H 69 S Val( 1S) 0.77955 0.07905 989 H 69 S Ryd( 2S) 0.00900 0.85649 990 H 69 S Ryd( 3S) 0.00026 2.63262 991 H 69 px Ryd( 2p) 0.00025 2.89737 992 H 69 py Ryd( 2p) 0.00017 2.38384 993 H 69 pz Ryd( 2p) 0.00019 2.37585 994 C 70 S Cor( 1S) 1.99925 -9.74456 995 C 70 S Val( 2S) 1.08367 -0.21209 996 C 70 S Ryd( 3S) 0.00050 1.05791 997 C 70 S Ryd( 4S) 0.00001 23.24239 998 C 70 px Val( 2p) 1.16171 -0.06588 999 C 70 px Ryd( 3p) 0.00157 0.58505 1000 C 70 px Ryd( 4p) 0.00008 3.17864 1001 C 70 py Val( 2p) 1.11690 -0.06815 1002 C 70 py Ryd( 3p) 0.00158 0.64143 1003 C 70 py Ryd( 4p) 0.00008 3.11280 1004 C 70 pz Val( 2p) 1.19117 -0.06533 1005 C 70 pz Ryd( 3p) 0.00246 0.69449 1006 C 70 pz Ryd( 4p) 0.00005 3.17260 1007 C 70 dxy Ryd( 3d) 0.00088 1.63968 1008 C 70 dxy Ryd( 4d) 0.00006 3.11251 1009 C 70 dxz Ryd( 3d) 0.00081 1.60218 1010 C 70 dxz Ryd( 4d) 0.00006 3.04110 1011 C 70 dyz Ryd( 3d) 0.00138 1.70939 1012 C 70 dyz Ryd( 4d) 0.00005 3.26852 1013 C 70 dx2y2 Ryd( 3d) 0.00073 1.61074 1014 C 70 dx2y2 Ryd( 4d) 0.00006 3.08110 1015 C 70 dz2 Ryd( 3d) 0.00074 1.58931 1016 C 70 dz2 Ryd( 4d) 0.00007 3.03351 1017 H 71 S Val( 1S) 0.79038 0.06023 1018 H 71 S Ryd( 2S) 0.00204 0.64193 1019 H 71 S Ryd( 3S) 0.00019 2.34946 1020 H 71 px Ryd( 2p) 0.00014 2.21387 1021 H 71 py Ryd( 2p) 0.00014 2.24472 1022 H 71 pz Ryd( 2p) 0.00016 2.48599 1023 H 72 S Val( 1S) 0.80329 0.04184 1024 H 72 S Ryd( 2S) 0.00171 0.50868 1025 H 72 S Ryd( 3S) 0.00016 2.14490 1026 H 72 px Ryd( 2p) 0.00012 1.98654 1027 H 72 py Ryd( 2p) 0.00021 2.48461 1028 H 72 pz Ryd( 2p) 0.00020 2.37516 1029 H 73 S Val( 1S) 0.81072 0.03769 1030 H 73 S Ryd( 2S) 0.00160 0.67322 1031 H 73 S Ryd( 3S) 0.00019 2.04017 1032 H 73 px Ryd( 2p) 0.00024 2.69685 1033 H 73 py Ryd( 2p) 0.00016 2.11264 1034 H 73 pz Ryd( 2p) 0.00016 2.02252 1035 C 74 S Cor( 1S) 1.99927 -9.74727 1036 C 74 S Val( 2S) 1.08767 -0.21642 1037 C 74 S Ryd( 3S) 0.00048 1.04972 1038 C 74 S Ryd( 4S) 0.00001 23.20413 1039 C 74 px Val( 2p) 1.17116 -0.06698 1040 C 74 px Ryd( 3p) 0.00162 0.59210 1041 C 74 px Ryd( 4p) 0.00004 3.16414 1042 C 74 py Val( 2p) 1.18529 -0.06606 1043 C 74 py Ryd( 3p) 0.00240 0.63557 1044 C 74 py Ryd( 4p) 0.00002 3.23528 1045 C 74 pz Val( 2p) 1.09988 -0.07025 1046 C 74 pz Ryd( 3p) 0.00153 0.56737 1047 C 74 pz Ryd( 4p) 0.00007 3.18727 1048 C 74 dxy Ryd( 3d) 0.00084 1.59488 1049 C 74 dxy Ryd( 4d) 0.00004 3.02337 1050 C 74 dxz Ryd( 3d) 0.00068 1.59169 1051 C 74 dxz Ryd( 4d) 0.00006 3.01926 1052 C 74 dyz Ryd( 3d) 0.00118 1.70873 1053 C 74 dyz Ryd( 4d) 0.00007 3.21493 1054 C 74 dx2y2 Ryd( 3d) 0.00093 1.60821 1055 C 74 dx2y2 Ryd( 4d) 0.00005 3.05519 1056 C 74 dz2 Ryd( 3d) 0.00082 1.60343 1057 C 74 dz2 Ryd( 4d) 0.00005 3.04191 1058 H 75 S Val( 1S) 0.80961 0.03868 1059 H 75 S Ryd( 2S) 0.00165 0.64153 1060 H 75 S Ryd( 3S) 0.00018 2.01262 1061 H 75 px Ryd( 2p) 0.00023 2.68328 1062 H 75 py Ryd( 2p) 0.00014 2.02546 1063 H 75 pz Ryd( 2p) 0.00014 2.08119 1064 H 76 S Val( 1S) 0.80465 0.03983 1065 H 76 S Ryd( 2S) 0.00168 0.54508 1066 H 76 S Ryd( 3S) 0.00014 2.11859 1067 H 76 px Ryd( 2p) 0.00010 1.96827 1068 H 76 py Ryd( 2p) 0.00017 2.38421 1069 H 76 pz Ryd( 2p) 0.00021 2.45924 1070 H 77 S Val( 1S) 0.79860 0.04769 1071 H 77 S Ryd( 2S) 0.00148 0.53849 1072 H 77 S Ryd( 3S) 0.00014 2.11485 1073 H 77 px Ryd( 2p) 0.00016 2.17746 1074 H 77 py Ryd( 2p) 0.00021 2.42472 1075 H 77 pz Ryd( 2p) 0.00015 2.18652 1076 C 78 S Cor( 1S) 1.99912 -9.77339 1077 C 78 S Val( 2S) 0.95384 -0.17925 1078 C 78 S Ryd( 3S) 0.00121 1.18458 1079 C 78 S Ryd( 4S) 0.00001 23.24731 1080 C 78 px Val( 2p) 1.11672 -0.06670 1081 C 78 px Ryd( 3p) 0.00268 0.75174 1082 C 78 px Ryd( 4p) 0.00012 3.42180 1083 C 78 py Val( 2p) 1.06822 -0.07840 1084 C 78 py Ryd( 3p) 0.00388 0.84012 1085 C 78 py Ryd( 4p) 0.00020 3.33069 1086 C 78 pz Val( 2p) 1.07333 -0.07841 1087 C 78 pz Ryd( 3p) 0.00284 0.80620 1088 C 78 pz Ryd( 4p) 0.00024 3.28423 1089 C 78 dxy Ryd( 3d) 0.00087 2.13109 1090 C 78 dxy Ryd( 4d) 0.00022 2.86317 1091 C 78 dxz Ryd( 3d) 0.00081 2.11755 1092 C 78 dxz Ryd( 4d) 0.00022 2.75527 1093 C 78 dyz Ryd( 3d) 0.00048 2.06327 1094 C 78 dyz Ryd( 4d) 0.00041 2.66803 1095 C 78 dx2y2 Ryd( 3d) 0.00068 2.13339 1096 C 78 dx2y2 Ryd( 4d) 0.00019 3.02514 1097 C 78 dz2 Ryd( 3d) 0.00084 2.09355 1098 C 78 dz2 Ryd( 4d) 0.00010 3.09765 1099 H 79 S Val( 1S) 0.78350 0.06665 1100 H 79 S Ryd( 2S) 0.00689 0.74569 1101 H 79 S Ryd( 3S) 0.00026 2.63084 1102 H 79 px Ryd( 2p) 0.00016 2.74254 1103 H 79 py Ryd( 2p) 0.00021 2.39962 1104 H 79 pz Ryd( 2p) 0.00021 2.44166 1105 C 80 S Cor( 1S) 1.99927 -9.74978 1106 C 80 S Val( 2S) 1.08516 -0.21848 1107 C 80 S Ryd( 3S) 0.00047 1.03736 1108 C 80 S Ryd( 4S) 0.00001 23.22487 1109 C 80 px Val( 2p) 1.19948 -0.07158 1110 C 80 px Ryd( 3p) 0.00196 0.67617 1111 C 80 px Ryd( 4p) 0.00003 3.22898 1112 C 80 py Val( 2p) 1.06850 -0.07119 1113 C 80 py Ryd( 3p) 0.00098 0.53440 1114 C 80 py Ryd( 4p) 0.00010 3.15117 1115 C 80 pz Val( 2p) 1.19516 -0.07112 1116 C 80 pz Ryd( 3p) 0.00267 0.64363 1117 C 80 pz Ryd( 4p) 0.00001 3.22367 1118 C 80 dxy Ryd( 3d) 0.00069 1.58135 1119 C 80 dxy Ryd( 4d) 0.00008 3.05890 1120 C 80 dxz Ryd( 3d) 0.00076 1.56771 1121 C 80 dxz Ryd( 4d) 0.00005 3.05094 1122 C 80 dyz Ryd( 3d) 0.00055 1.55009 1123 C 80 dyz Ryd( 4d) 0.00008 3.00616 1124 C 80 dx2y2 Ryd( 3d) 0.00126 1.63244 1125 C 80 dx2y2 Ryd( 4d) 0.00003 3.14727 1126 C 80 dz2 Ryd( 3d) 0.00129 1.66092 1127 C 80 dz2 Ryd( 4d) 0.00004 3.20304 1128 H 81 S Val( 1S) 0.79682 0.04573 1129 H 81 S Ryd( 2S) 0.00123 0.62829 1130 H 81 S Ryd( 3S) 0.00015 2.09675 1131 H 81 px Ryd( 2p) 0.00015 1.97794 1132 H 81 py Ryd( 2p) 0.00014 2.11821 1133 H 81 pz Ryd( 2p) 0.00024 2.73863 1134 H 82 S Val( 1S) 0.79741 0.04335 1135 H 82 S Ryd( 2S) 0.00174 0.63381 1136 H 82 S Ryd( 3S) 0.00017 2.18388 1137 H 82 px Ryd( 2p) 0.00020 2.61504 1138 H 82 py Ryd( 2p) 0.00015 2.23916 1139 H 82 pz Ryd( 2p) 0.00013 2.00262 1140 H 83 S Val( 1S) 0.81020 0.03505 1141 H 83 S Ryd( 2S) 0.00153 0.67902 1142 H 83 S Ryd( 3S) 0.00018 1.99694 1143 H 83 px Ryd( 2p) 0.00018 2.31759 1144 H 83 py Ryd( 2p) 0.00021 2.32867 1145 H 83 pz Ryd( 2p) 0.00013 2.15329 1146 C 84 S Cor( 1S) 1.99929 -9.75385 1147 C 84 S Val( 2S) 1.08349 -0.21953 1148 C 84 S Ryd( 3S) 0.00070 1.06924 1149 C 84 S Ryd( 4S) 0.00001 23.21433 1150 C 84 px Val( 2p) 1.20005 -0.07620 1151 C 84 px Ryd( 3p) 0.00188 0.72992 1152 C 84 px Ryd( 4p) 0.00003 3.22944 1153 C 84 py Val( 2p) 1.19705 -0.07286 1154 C 84 py Ryd( 3p) 0.00267 0.66939 1155 C 84 py Ryd( 4p) 0.00002 3.23480 1156 C 84 pz Val( 2p) 1.07137 -0.07484 1157 C 84 pz Ryd( 3p) 0.00116 0.54650 1158 C 84 pz Ryd( 4p) 0.00011 3.17290 1159 C 84 dxy Ryd( 3d) 0.00087 1.55184 1160 C 84 dxy Ryd( 4d) 0.00005 3.08695 1161 C 84 dxz Ryd( 3d) 0.00064 1.54616 1162 C 84 dxz Ryd( 4d) 0.00008 3.06099 1163 C 84 dyz Ryd( 3d) 0.00050 1.53084 1164 C 84 dyz Ryd( 4d) 0.00008 3.03637 1165 C 84 dx2y2 Ryd( 3d) 0.00113 1.59936 1166 C 84 dx2y2 Ryd( 4d) 0.00003 3.15296 1167 C 84 dz2 Ryd( 3d) 0.00150 1.66417 1168 C 84 dz2 Ryd( 4d) 0.00007 3.23861 1169 H 85 S Val( 1S) 0.80307 0.03679 1170 H 85 S Ryd( 2S) 0.00178 0.62789 1171 H 85 S Ryd( 3S) 0.00018 2.02125 1172 H 85 px Ryd( 2p) 0.00018 2.34790 1173 H 85 py Ryd( 2p) 0.00013 2.11820 1174 H 85 pz Ryd( 2p) 0.00020 2.33224 1175 H 86 S Val( 1S) 0.79786 0.03771 1176 H 86 S Ryd( 2S) 0.00176 0.58685 1177 H 86 S Ryd( 3S) 0.00017 2.22070 1178 H 86 px Ryd( 2p) 0.00021 2.59090 1179 H 86 py Ryd( 2p) 0.00014 2.08847 1180 H 86 pz Ryd( 2p) 0.00015 2.18299 1181 H 87 S Val( 1S) 0.79880 0.04902 1182 H 87 S Ryd( 2S) 0.00166 1.05899 1183 H 87 S Ryd( 3S) 0.00028 1.99270 1184 H 87 px Ryd( 2p) 0.00014 1.96698 1185 H 87 py Ryd( 2p) 0.00025 2.71711 1186 H 87 pz Ryd( 2p) 0.00015 2.15208 1187 C 88 S Cor( 1S) 1.99873 -9.78607 1188 C 88 S Val( 2S) 0.96892 -0.19203 1189 C 88 S Ryd( 3S) 0.00370 1.54874 1190 C 88 S Ryd( 4S) 0.00001 23.03894 1191 C 88 px Val( 2p) 1.08364 -0.11462 1192 C 88 px Ryd( 3p) 0.00355 0.80304 1193 C 88 px Ryd( 4p) 0.00005 2.99742 1194 C 88 py Val( 2p) 1.20708 -0.13369 1195 C 88 py Ryd( 3p) 0.01030 1.25189 1196 C 88 py Ryd( 4p) 0.00009 3.30920 1197 C 88 pz Val( 2p) 1.09797 -0.08363 1198 C 88 pz Ryd( 3p) 0.00488 1.13336 1199 C 88 pz Ryd( 4p) 0.00010 3.08193 1200 C 88 dxy Ryd( 3d) 0.00112 1.31235 1201 C 88 dxy Ryd( 4d) 0.00020 3.46586 1202 C 88 dxz Ryd( 3d) 0.00097 1.73832 1203 C 88 dxz Ryd( 4d) 0.00020 3.46314 1204 C 88 dyz Ryd( 3d) 0.00161 1.74615 1205 C 88 dyz Ryd( 4d) 0.00033 3.63701 1206 C 88 dx2y2 Ryd( 3d) 0.00186 1.55570 1207 C 88 dx2y2 Ryd( 4d) 0.00024 3.52168 1208 C 88 dz2 Ryd( 3d) 0.00084 1.62574 1209 C 88 dz2 Ryd( 4d) 0.00031 3.51781 1210 C 89 S Cor( 1S) 1.99882 -9.76996 1211 C 89 S Val( 2S) 0.86880 -0.11577 1212 C 89 S Ryd( 3S) 0.00244 1.25405 1213 C 89 S Ryd( 4S) 0.00002 21.98248 1214 C 89 px Val( 2p) 0.99568 -0.08947 1215 C 89 px Ryd( 3p) 0.00583 0.77607 1216 C 89 px Ryd( 4p) 0.00003 3.11640 1217 C 89 py Val( 2p) 1.08088 -0.04938 1218 C 89 py Ryd( 3p) 0.00543 1.19984 1219 C 89 py Ryd( 4p) 0.00020 3.65476 1220 C 89 pz Val( 2p) 1.04083 -0.06177 1221 C 89 pz Ryd( 3p) 0.00772 1.09868 1222 C 89 pz Ryd( 4p) 0.00008 3.42667 1223 C 89 dxy Ryd( 3d) 0.00043 1.65849 1224 C 89 dxy Ryd( 4d) 0.00027 3.17121 1225 C 89 dxz Ryd( 3d) 0.00078 1.73407 1226 C 89 dxz Ryd( 4d) 0.00023 3.33003 1227 C 89 dyz Ryd( 3d) 0.00052 1.90842 1228 C 89 dyz Ryd( 4d) 0.00059 3.46333 1229 C 89 dx2y2 Ryd( 3d) 0.00075 2.22646 1230 C 89 dx2y2 Ryd( 4d) 0.00048 3.35584 1231 C 89 dz2 Ryd( 3d) 0.00047 1.82391 1232 C 89 dz2 Ryd( 4d) 0.00041 3.38412 1233 C 90 S Cor( 1S) 1.99894 -9.75499 1234 C 90 S Val( 2S) 0.93571 -0.13887 1235 C 90 S Ryd( 3S) 0.00171 1.47084 1236 C 90 S Ryd( 4S) 0.00002 21.11278 1237 C 90 px Val( 2p) 1.03629 -0.08998 1238 C 90 px Ryd( 3p) 0.00170 0.79163 1239 C 90 px Ryd( 4p) 0.00007 2.92328 1240 C 90 py Val( 2p) 1.13196 -0.04296 1241 C 90 py Ryd( 3p) 0.00479 1.15459 1242 C 90 py Ryd( 4p) 0.00014 3.26314 1243 C 90 pz Val( 2p) 1.09240 -0.05708 1244 C 90 pz Ryd( 3p) 0.00380 1.12442 1245 C 90 pz Ryd( 4p) 0.00011 3.21902 1246 C 90 dxy Ryd( 3d) 0.00048 1.57570 1247 C 90 dxy Ryd( 4d) 0.00019 3.18209 1248 C 90 dxz Ryd( 3d) 0.00092 1.84914 1249 C 90 dxz Ryd( 4d) 0.00008 3.30810 1250 C 90 dyz Ryd( 3d) 0.00060 1.99000 1251 C 90 dyz Ryd( 4d) 0.00052 3.51366 1252 C 90 dx2y2 Ryd( 3d) 0.00086 1.83515 1253 C 90 dx2y2 Ryd( 4d) 0.00018 3.35047 1254 C 90 dz2 Ryd( 3d) 0.00049 1.77313 1255 C 90 dz2 Ryd( 4d) 0.00016 3.29518 1256 H 91 S Val( 1S) 0.79402 0.04868 1257 H 91 S Ryd( 2S) 0.00295 0.53657 1258 H 91 S Ryd( 3S) 0.00025 2.30649 1259 H 91 px Ryd( 2p) 0.00024 2.10335 1260 H 91 py Ryd( 2p) 0.00017 2.76534 1261 H 91 pz Ryd( 2p) 0.00019 2.53508 1262 C 92 S Cor( 1S) 1.99905 -9.76326 1263 C 92 S Val( 2S) 0.94394 -0.14797 1264 C 92 S Ryd( 3S) 0.00137 1.45302 1265 C 92 S Ryd( 4S) 0.00002 20.51413 1266 C 92 px Val( 2p) 1.00284 -0.09092 1267 C 92 px Ryd( 3p) 0.00173 0.72806 1268 C 92 px Ryd( 4p) 0.00013 2.78382 1269 C 92 py Val( 2p) 1.16210 -0.03973 1270 C 92 py Ryd( 3p) 0.00639 1.41046 1271 C 92 py Ryd( 4p) 0.00010 2.93848 1272 C 92 pz Val( 2p) 1.04952 -0.05409 1273 C 92 pz Ryd( 3p) 0.00299 0.98568 1274 C 92 pz Ryd( 4p) 0.00014 2.97809 1275 C 92 dxy Ryd( 3d) 0.00038 1.61114 1276 C 92 dxy Ryd( 4d) 0.00011 2.97789 1277 C 92 dxz Ryd( 3d) 0.00086 2.12316 1278 C 92 dxz Ryd( 4d) 0.00020 3.17702 1279 C 92 dyz Ryd( 3d) 0.00059 2.06839 1280 C 92 dyz Ryd( 4d) 0.00026 3.34879 1281 C 92 dx2y2 Ryd( 3d) 0.00087 1.75475 1282 C 92 dx2y2 Ryd( 4d) 0.00022 3.28768 1283 C 92 dz2 Ryd( 3d) 0.00051 1.88058 1284 C 92 dz2 Ryd( 4d) 0.00029 3.19081 1285 C 93 S Cor( 1S) 1.99894 -9.75550 1286 C 93 S Val( 2S) 0.93410 -0.13939 1287 C 93 S Ryd( 3S) 0.00181 1.45703 1288 C 93 S Ryd( 4S) 0.00002 21.21565 1289 C 93 px Val( 2p) 1.04369 -0.09307 1290 C 93 px Ryd( 3p) 0.00215 0.74755 1291 C 93 px Ryd( 4p) 0.00007 2.87587 1292 C 93 py Val( 2p) 1.08726 -0.04484 1293 C 93 py Ryd( 3p) 0.00326 1.10744 1294 C 93 py Ryd( 4p) 0.00017 3.36224 1295 C 93 pz Val( 2p) 1.13118 -0.05684 1296 C 93 pz Ryd( 3p) 0.00491 1.20027 1297 C 93 pz Ryd( 4p) 0.00007 3.15253 1298 C 93 dxy Ryd( 3d) 0.00041 1.63806 1299 C 93 dxy Ryd( 4d) 0.00017 3.21201 1300 C 93 dxz Ryd( 3d) 0.00088 1.61828 1301 C 93 dxz Ryd( 4d) 0.00013 3.24037 1302 C 93 dyz Ryd( 3d) 0.00063 2.14351 1303 C 93 dyz Ryd( 4d) 0.00031 3.54052 1304 C 93 dx2y2 Ryd( 3d) 0.00089 1.99796 1305 C 93 dx2y2 Ryd( 4d) 0.00026 3.34835 1306 C 93 dz2 Ryd( 3d) 0.00051 1.63791 1307 C 93 dz2 Ryd( 4d) 0.00027 3.23489 1308 H 94 S Val( 1S) 0.79580 0.04577 1309 H 94 S Ryd( 2S) 0.00306 0.52918 1310 H 94 S Ryd( 3S) 0.00027 2.28257 1311 H 94 px Ryd( 2p) 0.00027 2.11060 1312 H 94 py Ryd( 2p) 0.00009 2.61438 1313 H 94 pz Ryd( 2p) 0.00026 2.65290 1314 C 95 S Cor( 1S) 1.99882 -9.77367 1315 C 95 S Val( 2S) 0.87206 -0.12190 1316 C 95 S Ryd( 3S) 0.00295 1.24394 1317 C 95 S Ryd( 4S) 0.00002 22.18623 1318 C 95 px Val( 2p) 1.00180 -0.09712 1319 C 95 px Ryd( 3p) 0.00502 0.77930 1320 C 95 px Ryd( 4p) 0.00003 3.08890 1321 C 95 py Val( 2p) 1.07082 -0.04826 1322 C 95 py Ryd( 3p) 0.00680 1.17087 1323 C 95 py Ryd( 4p) 0.00015 3.58313 1324 C 95 pz Val( 2p) 1.06296 -0.06779 1325 C 95 pz Ryd( 3p) 0.00543 1.12297 1326 C 95 pz Ryd( 4p) 0.00009 3.39044 1327 C 95 dxy Ryd( 3d) 0.00042 1.66820 1328 C 95 dxy Ryd( 4d) 0.00029 3.10350 1329 C 95 dxz Ryd( 3d) 0.00062 1.75541 1330 C 95 dxz Ryd( 4d) 0.00024 3.29863 1331 C 95 dyz Ryd( 3d) 0.00048 2.04601 1332 C 95 dyz Ryd( 4d) 0.00073 3.44194 1333 C 95 dx2y2 Ryd( 3d) 0.00092 2.06017 1334 C 95 dx2y2 Ryd( 4d) 0.00034 3.43856 1335 C 95 dz2 Ryd( 3d) 0.00058 1.79682 1336 C 95 dz2 Ryd( 4d) 0.00035 3.43650 1337 C 96 S Cor( 1S) 1.99910 -9.76629 1338 C 96 S Val( 2S) 0.95575 -0.17476 1339 C 96 S Ryd( 3S) 0.00118 1.19136 1340 C 96 S Ryd( 4S) 0.00001 23.23564 1341 C 96 px Val( 2p) 1.04693 -0.07163 1342 C 96 px Ryd( 3p) 0.00233 0.78079 1343 C 96 px Ryd( 4p) 0.00015 3.31672 1344 C 96 py Val( 2p) 1.18146 -0.06638 1345 C 96 py Ryd( 3p) 0.00578 0.85855 1346 C 96 py Ryd( 4p) 0.00011 3.34387 1347 C 96 pz Val( 2p) 1.03243 -0.06751 1348 C 96 pz Ryd( 3p) 0.00282 0.75657 1349 C 96 pz Ryd( 4p) 0.00017 3.36453 1350 C 96 dxy Ryd( 3d) 0.00071 2.05926 1351 C 96 dxy Ryd( 4d) 0.00018 2.88261 1352 C 96 dxz Ryd( 3d) 0.00090 2.05911 1353 C 96 dxz Ryd( 4d) 0.00021 3.20030 1354 C 96 dyz Ryd( 3d) 0.00023 2.04026 1355 C 96 dyz Ryd( 4d) 0.00035 2.73200 1356 C 96 dx2y2 Ryd( 3d) 0.00098 2.08492 1357 C 96 dx2y2 Ryd( 4d) 0.00019 2.87072 1358 C 96 dz2 Ryd( 3d) 0.00094 2.08173 1359 C 96 dz2 Ryd( 4d) 0.00022 3.03031 1360 H 97 S Val( 1S) 0.76193 0.08977 1361 H 97 S Ryd( 2S) 0.00485 0.76054 1362 H 97 S Ryd( 3S) 0.00034 2.54405 1363 H 97 px Ryd( 2p) 0.00020 2.33052 1364 H 97 py Ryd( 2p) 0.00024 2.93356 1365 H 97 pz Ryd( 2p) 0.00015 2.34314 1366 C 98 S Cor( 1S) 1.99926 -9.74651 1367 C 98 S Val( 2S) 1.08135 -0.21199 1368 C 98 S Ryd( 3S) 0.00060 1.11572 1369 C 98 S Ryd( 4S) 0.00001 23.18074 1370 C 98 px Val( 2p) 1.10551 -0.06790 1371 C 98 px Ryd( 3p) 0.00169 0.65270 1372 C 98 px Ryd( 4p) 0.00010 3.11071 1373 C 98 py Val( 2p) 1.15930 -0.06664 1374 C 98 py Ryd( 3p) 0.00132 0.68187 1375 C 98 py Ryd( 4p) 0.00007 3.16017 1376 C 98 pz Val( 2p) 1.20496 -0.06768 1377 C 98 pz Ryd( 3p) 0.00301 0.67883 1378 C 98 pz Ryd( 4p) 0.00004 3.25606 1379 C 98 dxy Ryd( 3d) 0.00082 1.64455 1380 C 98 dxy Ryd( 4d) 0.00007 3.08580 1381 C 98 dxz Ryd( 3d) 0.00123 1.71133 1382 C 98 dxz Ryd( 4d) 0.00008 3.24406 1383 C 98 dyz Ryd( 3d) 0.00049 1.52408 1384 C 98 dyz Ryd( 4d) 0.00005 2.90291 1385 C 98 dx2y2 Ryd( 3d) 0.00095 1.64797 1386 C 98 dx2y2 Ryd( 4d) 0.00007 3.12660 1387 C 98 dz2 Ryd( 3d) 0.00093 1.66220 1388 C 98 dz2 Ryd( 4d) 0.00004 3.12888 1389 H 99 S Val( 1S) 0.79444 0.05915 1390 H 99 S Ryd( 2S) 0.00284 0.80178 1391 H 99 S Ryd( 3S) 0.00024 2.49302 1392 H 99 px Ryd( 2p) 0.00016 2.44604 1393 H 99 py Ryd( 2p) 0.00014 2.02164 1394 H 99 pz Ryd( 2p) 0.00016 2.48366 1395 H 100 S Val( 1S) 0.79612 0.04531 1396 H 100 S Ryd( 2S) 0.00158 0.55032 1397 H 100 S Ryd( 3S) 0.00017 2.17663 1398 H 100 px Ryd( 2p) 0.00021 2.28750 1399 H 100 py Ryd( 2p) 0.00012 2.08439 1400 H 100 pz Ryd( 2p) 0.00024 2.53296 1401 H 101 S Val( 1S) 0.81311 0.03624 1402 H 101 S Ryd( 2S) 0.00157 0.66099 1403 H 101 S Ryd( 3S) 0.00020 2.05607 1404 H 101 px Ryd( 2p) 0.00018 2.08040 1405 H 101 py Ryd( 2p) 0.00026 2.79599 1406 H 101 pz Ryd( 2p) 0.00015 1.96665 1407 C 102 S Cor( 1S) 1.99926 -9.74918 1408 C 102 S Val( 2S) 1.08629 -0.21631 1409 C 102 S Ryd( 3S) 0.00063 1.06358 1410 C 102 S Ryd( 4S) 0.00001 23.21896 1411 C 102 px Val( 2p) 1.14974 -0.06687 1412 C 102 px Ryd( 3p) 0.00195 0.63509 1413 C 102 px Ryd( 4p) 0.00010 3.06742 1414 C 102 py Val( 2p) 1.18963 -0.06838 1415 C 102 py Ryd( 3p) 0.00171 0.61261 1416 C 102 py Ryd( 4p) 0.00008 3.15813 1417 C 102 pz Val( 2p) 1.11569 -0.07103 1418 C 102 pz Ryd( 3p) 0.00173 0.62239 1419 C 102 pz Ryd( 4p) 0.00006 3.14973 1420 C 102 dxy Ryd( 3d) 0.00099 1.65438 1421 C 102 dxy Ryd( 4d) 0.00006 3.07424 1422 C 102 dxz Ryd( 3d) 0.00113 1.75033 1423 C 102 dxz Ryd( 4d) 0.00003 3.19993 1424 C 102 dyz Ryd( 3d) 0.00027 1.54302 1425 C 102 dyz Ryd( 4d) 0.00006 2.90313 1426 C 102 dx2y2 Ryd( 3d) 0.00101 1.62854 1427 C 102 dx2y2 Ryd( 4d) 0.00005 3.03959 1428 C 102 dz2 Ryd( 3d) 0.00103 1.69173 1429 C 102 dz2 Ryd( 4d) 0.00006 3.16819 1430 H 103 S Val( 1S) 0.81000 0.03646 1431 H 103 S Ryd( 2S) 0.00190 0.56708 1432 H 103 S Ryd( 3S) 0.00021 2.05696 1433 H 103 px Ryd( 2p) 0.00020 2.05971 1434 H 103 py Ryd( 2p) 0.00023 2.67699 1435 H 103 pz Ryd( 2p) 0.00013 2.05663 1436 H 104 S Val( 1S) 0.80311 0.03972 1437 H 104 S Ryd( 2S) 0.00173 0.46647 1438 H 104 S Ryd( 3S) 0.00017 2.12964 1439 H 104 px Ryd( 2p) 0.00019 2.17263 1440 H 104 py Ryd( 2p) 0.00012 1.99764 1441 H 104 pz Ryd( 2p) 0.00025 2.65738 1442 H 105 S Val( 1S) 0.79986 0.05107 1443 H 105 S Ryd( 2S) 0.00219 0.60685 1444 H 105 S Ryd( 3S) 0.00022 2.28142 1445 H 105 px Ryd( 2p) 0.00019 2.53990 1446 H 105 py Ryd( 2p) 0.00014 2.23817 1447 H 105 pz Ryd( 2p) 0.00012 2.07347 1448 C 106 S Cor( 1S) 1.99911 -9.77142 1449 C 106 S Val( 2S) 0.95209 -0.17767 1450 C 106 S Ryd( 3S) 0.00116 1.21554 1451 C 106 S Ryd( 4S) 0.00001 23.27966 1452 C 106 px Val( 2p) 1.05853 -0.08094 1453 C 106 px Ryd( 3p) 0.00329 0.78282 1454 C 106 px Ryd( 4p) 0.00020 3.31086 1455 C 106 py Val( 2p) 1.16444 -0.06713 1456 C 106 py Ryd( 3p) 0.00401 0.80393 1457 C 106 py Ryd( 4p) 0.00012 3.43880 1458 C 106 pz Val( 2p) 1.04829 -0.07584 1459 C 106 pz Ryd( 3p) 0.00383 0.84982 1460 C 106 pz Ryd( 4p) 0.00019 3.39212 1461 C 106 dxy Ryd( 3d) 0.00055 2.09227 1462 C 106 dxy Ryd( 4d) 0.00023 2.59642 1463 C 106 dxz Ryd( 3d) 0.00054 2.07599 1464 C 106 dxz Ryd( 4d) 0.00030 2.82722 1465 C 106 dyz Ryd( 3d) 0.00092 2.15501 1466 C 106 dyz Ryd( 4d) 0.00017 2.93530 1467 C 106 dx2y2 Ryd( 3d) 0.00104 2.18681 1468 C 106 dx2y2 Ryd( 4d) 0.00010 3.09570 1469 C 106 dz2 Ryd( 3d) 0.00063 2.12277 1470 C 106 dz2 Ryd( 4d) 0.00028 2.90851 1471 H 107 S Val( 1S) 0.76893 0.08097 1472 H 107 S Ryd( 2S) 0.00538 0.78268 1473 H 107 S Ryd( 3S) 0.00020 2.63191 1474 H 107 px Ryd( 2p) 0.00020 2.31231 1475 H 107 py Ryd( 2p) 0.00020 2.95221 1476 H 107 pz Ryd( 2p) 0.00019 2.42996 1477 C 108 S Cor( 1S) 1.99925 -9.74508 1478 C 108 S Val( 2S) 1.08170 -0.21162 1479 C 108 S Ryd( 3S) 0.00064 1.04624 1480 C 108 S Ryd( 4S) 0.00001 23.25977 1481 C 108 px Val( 2p) 1.06075 -0.06681 1482 C 108 px Ryd( 3p) 0.00134 0.60168 1483 C 108 px Ryd( 4p) 0.00012 3.03618 1484 C 108 py Val( 2p) 1.19365 -0.06871 1485 C 108 py Ryd( 3p) 0.00197 0.66010 1486 C 108 py Ryd( 4p) 0.00006 3.20545 1487 C 108 pz Val( 2p) 1.21063 -0.06645 1488 C 108 pz Ryd( 3p) 0.00283 0.66779 1489 C 108 pz Ryd( 4p) 0.00004 3.21932 1490 C 108 dxy Ryd( 3d) 0.00030 1.54885 1491 C 108 dxy Ryd( 4d) 0.00014 2.94801 1492 C 108 dxz Ryd( 3d) 0.00073 1.64247 1493 C 108 dxz Ryd( 4d) 0.00008 3.13411 1494 C 108 dyz Ryd( 3d) 0.00114 1.62333 1495 C 108 dyz Ryd( 4d) 0.00003 3.12866 1496 C 108 dx2y2 Ryd( 3d) 0.00136 1.72191 1497 C 108 dx2y2 Ryd( 4d) 0.00002 3.25569 1498 C 108 dz2 Ryd( 3d) 0.00092 1.63864 1499 C 108 dz2 Ryd( 4d) 0.00004 3.09288 1500 H 109 S Val( 1S) 0.78448 0.06792 1501 H 109 S Ryd( 2S) 0.00200 0.74793 1502 H 109 S Ryd( 3S) 0.00023 2.35297 1503 H 109 px Ryd( 2p) 0.00014 2.33943 1504 H 109 py Ryd( 2p) 0.00014 2.07067 1505 H 109 pz Ryd( 2p) 0.00017 2.60393 1506 H 110 S Val( 1S) 0.80156 0.04148 1507 H 110 S Ryd( 2S) 0.00166 0.50413 1508 H 110 S Ryd( 3S) 0.00016 2.16792 1509 H 110 px Ryd( 2p) 0.00017 2.19457 1510 H 110 py Ryd( 2p) 0.00016 2.27343 1511 H 110 pz Ryd( 2p) 0.00021 2.39953 1512 H 111 S Val( 1S) 0.81182 0.03525 1513 H 111 S Ryd( 2S) 0.00164 0.64650 1514 H 111 S Ryd( 3S) 0.00020 2.03048 1515 H 111 px Ryd( 2p) 0.00020 2.19913 1516 H 111 py Ryd( 2p) 0.00022 2.62614 1517 H 111 pz Ryd( 2p) 0.00014 2.01471 1518 C 112 S Cor( 1S) 1.99930 -9.75262 1519 C 112 S Val( 2S) 1.08404 -0.21911 1520 C 112 S Ryd( 3S) 0.00066 1.10722 1521 C 112 S Ryd( 4S) 0.00001 23.16176 1522 C 112 px Val( 2p) 1.17505 -0.07001 1523 C 112 px Ryd( 3p) 0.00245 0.65079 1524 C 112 px Ryd( 4p) 0.00002 3.24715 1525 C 112 py Val( 2p) 1.19505 -0.07482 1526 C 112 py Ryd( 3p) 0.00186 0.65422 1527 C 112 py Ryd( 4p) 0.00004 3.18877 1528 C 112 pz Val( 2p) 1.09198 -0.07549 1529 C 112 pz Ryd( 3p) 0.00147 0.54874 1530 C 112 pz Ryd( 4p) 0.00009 3.20598 1531 C 112 dxy Ryd( 3d) 0.00062 1.49008 1532 C 112 dxy Ryd( 4d) 0.00006 2.97886 1533 C 112 dxz Ryd( 3d) 0.00079 1.54536 1534 C 112 dxz Ryd( 4d) 0.00004 3.05603 1535 C 112 dyz Ryd( 3d) 0.00089 1.60713 1536 C 112 dyz Ryd( 4d) 0.00010 3.15790 1537 C 112 dx2y2 Ryd( 3d) 0.00127 1.65381 1538 C 112 dx2y2 Ryd( 4d) 0.00005 3.23581 1539 C 112 dz2 Ryd( 3d) 0.00106 1.58189 1540 C 112 dz2 Ryd( 4d) 0.00006 3.13428 1541 H 113 S Val( 1S) 0.80815 0.03496 1542 H 113 S Ryd( 2S) 0.00152 0.67246 1543 H 113 S Ryd( 3S) 0.00020 1.98887 1544 H 113 px Ryd( 2p) 0.00013 2.02744 1545 H 113 py Ryd( 2p) 0.00022 2.57504 1546 H 113 pz Ryd( 2p) 0.00018 2.19388 1547 H 114 S Val( 1S) 0.80010 0.03691 1548 H 114 S Ryd( 2S) 0.00176 0.49170 1549 H 114 S Ryd( 3S) 0.00016 2.17310 1550 H 114 px Ryd( 2p) 0.00015 2.04177 1551 H 114 py Ryd( 2p) 0.00016 2.35300 1552 H 114 pz Ryd( 2p) 0.00021 2.43510 1553 H 115 S Val( 1S) 0.79703 0.05419 1554 H 115 S Ryd( 2S) 0.00106 0.88008 1555 H 115 S Ryd( 3S) 0.00020 2.14570 1556 H 115 px Ryd( 2p) 0.00025 2.79351 1557 H 115 py Ryd( 2p) 0.00016 1.93885 1558 H 115 pz Ryd( 2p) 0.00014 2.08406 1559 H 116 S Val( 1S) 0.79960 0.04746 1560 H 116 S Ryd( 2S) 0.00189 0.50715 1561 H 116 S Ryd( 3S) 0.00020 2.21647 1562 H 116 px Ryd( 2p) 0.00022 2.73619 1563 H 116 py Ryd( 2p) 0.00016 2.35706 1564 H 116 pz Ryd( 2p) 0.00019 2.12007 1565 H 117 S Val( 1S) 0.79739 0.04080 1566 H 117 S Ryd( 2S) 0.00198 0.51644 1567 H 117 S Ryd( 3S) 0.00022 2.21297 1568 H 117 px Ryd( 2p) 0.00020 2.02596 1569 H 117 py Ryd( 2p) 0.00028 2.80663 1570 H 117 pz Ryd( 2p) 0.00011 2.38381 1571 H 118 S Val( 1S) 0.79960 0.04746 1572 H 118 S Ryd( 2S) 0.00189 0.50715 1573 H 118 S Ryd( 3S) 0.00020 2.21647 1574 H 118 px Ryd( 2p) 0.00022 2.73619 1575 H 118 py Ryd( 2p) 0.00016 2.35707 1576 H 118 pz Ryd( 2p) 0.00019 2.12005 1577 H 119 S Val( 1S) 0.79739 0.04081 1578 H 119 S Ryd( 2S) 0.00198 0.51643 1579 H 119 S Ryd( 3S) 0.00022 2.21297 1580 H 119 px Ryd( 2p) 0.00020 2.02599 1581 H 119 py Ryd( 2p) 0.00028 2.80663 1582 H 119 pz Ryd( 2p) 0.00011 2.38378 [ 46 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on P 2 1 low occupancy (<1.9990e) core orbital found on P 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 32 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 37 1 low occupancy (<1.9990e) core orbital found on C 39 1 low occupancy (<1.9990e) core orbital found on C 60 1 low occupancy (<1.9990e) core orbital found on C 61 1 low occupancy (<1.9990e) core orbital found on C 62 1 low occupancy (<1.9990e) core orbital found on C 65 1 low occupancy (<1.9990e) core orbital found on C 67 1 low occupancy (<1.9990e) core orbital found on C 88 1 low occupancy (<1.9990e) core orbital found on C 89 1 low occupancy (<1.9990e) core orbital found on C 90 1 low occupancy (<1.9990e) core orbital found on C 93 1 low occupancy (<1.9990e) core orbital found on C 95 WARNING: Population inversion found on atom C 5 Population inversion found on atom C 11 Population inversion found on atom C 33 Population inversion found on atom C 39 Population inversion found on atom C 40 Population inversion found on atom C 61 Population inversion found on atom C 67 Population inversion found on atom C 89 Population inversion found on atom C 95 Population inversion found on atom C 96 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sn 1 0.77893 46.00000 3.19376 0.02731 49.22107 P 2 0.24798 9.99808 4.70671 0.04724 14.75202 P 3 0.24799 9.99808 4.70669 0.04724 14.75201 C 4 -0.33724 1.99872 4.31300 0.02552 6.33724 C 5 -0.01737 1.99883 3.99500 0.02354 6.01737 C 6 -0.21074 1.99895 4.19568 0.01611 6.21074 H 7 0.19806 0.00000 0.79809 0.00385 0.80194 C 8 -0.18530 1.99906 4.16939 0.01685 6.18530 C 9 -0.20826 1.99896 4.19308 0.01622 6.20826 H 10 0.19649 0.00000 0.79971 0.00380 0.80351 C 11 -0.02579 1.99882 4.00403 0.02294 6.02579 C 12 -0.22715 1.99909 4.21112 0.01694 6.22715 H 13 0.21058 0.00000 0.77955 0.00987 0.78942 C 14 -0.56388 1.99925 4.55345 0.01118 6.56388 H 15 0.20695 0.00000 0.79038 0.00266 0.79305 H 16 0.19430 0.00000 0.80329 0.00240 0.80570 H 17 0.18692 0.00000 0.81072 0.00235 0.81308 C 18 -0.55415 1.99927 4.54399 0.01089 6.55415 H 19 0.18805 0.00000 0.80961 0.00234 0.81195 H 20 0.19304 0.00000 0.80465 0.00231 0.80696 H 21 0.19925 0.00000 0.79860 0.00214 0.80075 C 22 -0.22723 1.99912 4.21210 0.01601 6.22723 H 23 0.20876 0.00000 0.78350 0.00774 0.79124 C 24 -0.55864 1.99927 4.54830 0.01107 6.55864 H 25 0.20126 0.00000 0.79682 0.00192 0.79874 H 26 0.20020 0.00000 0.79741 0.00239 0.79980 H 27 0.18756 0.00000 0.81021 0.00223 0.81244 C 28 -0.56278 1.99929 4.55196 0.01153 6.56278 H 29 0.19444 0.00000 0.80307 0.00248 0.80556 H 30 0.19971 0.00000 0.79786 0.00242 0.80029 H 31 0.19872 0.00000 0.79880 0.00248 0.80128 C 32 -0.38671 1.99873 4.35761 0.03037 6.38671 C 33 -0.01168 1.99882 3.98619 0.02667 6.01168 C 34 -0.21213 1.99894 4.19636 0.01683 6.21213 H 35 0.20218 0.00000 0.79402 0.00380 0.79782 C 36 -0.17459 1.99905 4.15839 0.01715 6.17459 C 37 -0.21211 1.99894 4.19624 0.01693 6.21211 H 38 0.20026 0.00000 0.79580 0.00394 0.79974 C 39 -0.03191 1.99882 4.00763 0.02547 6.03191 C 40 -0.23312 1.99910 4.21656 0.01746 6.23312 H 41 0.23230 0.00000 0.76193 0.00577 0.76770 C 42 -0.56196 1.99926 4.55113 0.01157 6.56196 H 43 0.20201 0.00000 0.79444 0.00355 0.79799 H 44 0.20155 0.00000 0.79612 0.00233 0.79845 H 45 0.18454 0.00000 0.81310 0.00236 0.81546 C 46 -0.55157 1.99926 4.54136 0.01096 6.55157 H 47 0.18734 0.00000 0.81000 0.00267 0.81266 H 48 0.19444 0.00000 0.80311 0.00245 0.80556 H 49 0.19729 0.00000 0.79985 0.00286 0.80271 C 50 -0.24001 1.99911 4.22334 0.01757 6.24001 H 51 0.22490 0.00000 0.76893 0.00616 0.77510 C 52 -0.55775 1.99925 4.54673 0.01177 6.55775 H 53 0.21284 0.00000 0.78448 0.00268 0.78716 H 54 0.19608 0.00000 0.80156 0.00237 0.80392 H 55 0.18579 0.00000 0.81182 0.00239 0.81421 C 56 -0.55695 1.99930 4.54611 0.01154 6.55695 H 57 0.18960 0.00000 0.80815 0.00225 0.81040 H 58 0.19746 0.00000 0.80010 0.00244 0.80254 H 59 0.20116 0.00000 0.79703 0.00181 0.79884 C 60 -0.33724 1.99872 4.31300 0.02552 6.33724 C 61 -0.01737 1.99883 3.99500 0.02354 6.01737 C 62 -0.21074 1.99895 4.19568 0.01611 6.21074 H 63 0.19806 0.00000 0.79809 0.00385 0.80194 C 64 -0.18530 1.99906 4.16939 0.01685 6.18530 C 65 -0.20826 1.99896 4.19308 0.01622 6.20826 H 66 0.19649 0.00000 0.79971 0.00380 0.80351 C 67 -0.02580 1.99882 4.00403 0.02294 6.02580 C 68 -0.22716 1.99909 4.21113 0.01694 6.22716 H 69 0.21058 0.00000 0.77955 0.00987 0.78942 C 70 -0.56389 1.99925 4.55346 0.01118 6.56389 H 71 0.20696 0.00000 0.79038 0.00266 0.79304 H 72 0.19430 0.00000 0.80329 0.00240 0.80570 H 73 0.18693 0.00000 0.81072 0.00235 0.81307 C 74 -0.55415 1.99927 4.54399 0.01089 6.55415 H 75 0.18805 0.00000 0.80961 0.00234 0.81195 H 76 0.19304 0.00000 0.80465 0.00231 0.80696 H 77 0.19925 0.00000 0.79860 0.00214 0.80075 C 78 -0.22724 1.99912 4.21211 0.01601 6.22724 H 79 0.20876 0.00000 0.78350 0.00774 0.79124 C 80 -0.55864 1.99927 4.54831 0.01107 6.55864 H 81 0.20126 0.00000 0.79682 0.00192 0.79874 H 82 0.20020 0.00000 0.79741 0.00239 0.79980 H 83 0.18756 0.00000 0.81020 0.00223 0.81244 C 84 -0.56278 1.99929 4.55196 0.01153 6.56278 H 85 0.19445 0.00000 0.80307 0.00248 0.80555 H 86 0.19971 0.00000 0.79786 0.00242 0.80029 H 87 0.19872 0.00000 0.79880 0.00248 0.80128 C 88 -0.38672 1.99873 4.35762 0.03037 6.38672 C 89 -0.01167 1.99882 3.98618 0.02667 6.01167 C 90 -0.21213 1.99894 4.19636 0.01683 6.21213 H 91 0.20218 0.00000 0.79402 0.00380 0.79782 C 92 -0.17459 1.99905 4.15839 0.01715 6.17459 C 93 -0.21211 1.99894 4.19624 0.01693 6.21211 H 94 0.20026 0.00000 0.79580 0.00394 0.79974 C 95 -0.03192 1.99882 4.00763 0.02547 6.03192 C 96 -0.23312 1.99910 4.21656 0.01746 6.23312 H 97 0.23230 0.00000 0.76193 0.00577 0.76770 C 98 -0.56196 1.99926 4.55112 0.01157 6.56196 H 99 0.20201 0.00000 0.79444 0.00355 0.79799 H 100 0.20155 0.00000 0.79612 0.00233 0.79845 H 101 0.18453 0.00000 0.81311 0.00236 0.81547 C 102 -0.55157 1.99926 4.54136 0.01096 6.55157 H 103 0.18734 0.00000 0.81000 0.00267 0.81266 H 104 0.19444 0.00000 0.80311 0.00245 0.80556 H 105 0.19728 0.00000 0.79986 0.00286 0.80272 C 106 -0.24002 1.99911 4.22334 0.01757 6.24002 H 107 0.22490 0.00000 0.76893 0.00616 0.77510 C 108 -0.55775 1.99925 4.54673 0.01177 6.55775 H 109 0.21285 0.00000 0.78448 0.00268 0.78715 H 110 0.19608 0.00000 0.80156 0.00237 0.80392 H 111 0.18579 0.00000 0.81182 0.00239 0.81421 C 112 -0.55695 1.99930 4.54611 0.01154 6.55695 H 113 0.18960 0.00000 0.80815 0.00225 0.81040 H 114 0.19746 0.00000 0.80010 0.00244 0.80254 H 115 0.20116 0.00000 0.79703 0.00181 0.79884 H 116 0.19773 0.00000 0.79960 0.00267 0.80227 H 117 0.19982 0.00000 0.79739 0.00279 0.80018 H 118 0.19773 0.00000 0.79960 0.00267 0.80227 H 119 0.19981 0.00000 0.79739 0.00279 0.80019 ======================================================================= * Total * 0.00000 161.95059 272.88413 1.16528 436.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 115.95059 ( 99.9574% of 116) Valence 272.88413 ( 99.5927% of 274) Natural Minimal Basis 434.83472 ( 99.7327% of 436) Natural Rydberg Basis 1.16528 ( 0.2673% of 436) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sn 1 [core]5S( 1.82)5p( 1.37)6p( 0.03) P 2 [core]3S( 1.51)3p( 3.20)4S( 0.01)3d( 0.03)4p( 0.01) P 3 [core]3S( 1.51)3p( 3.20)4S( 0.01)3d( 0.03)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.36)3p( 0.02)3d( 0.01) C 5 [core]2S( 0.87)2p( 3.13)3p( 0.02) C 6 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 7 1S( 0.80) C 8 [core]2S( 0.94)2p( 3.23)3p( 0.01) C 9 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 10 1S( 0.80) C 11 [core]2S( 0.86)2p( 3.14)3p( 0.02) C 12 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 13 1S( 0.78)2S( 0.01) C 14 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 15 1S( 0.79) H 16 1S( 0.80) H 17 1S( 0.81) C 18 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 19 1S( 0.81) H 20 1S( 0.80) H 21 1S( 0.80) C 22 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 23 1S( 0.78)2S( 0.01) C 24 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 25 1S( 0.80) H 26 1S( 0.80) H 27 1S( 0.81) C 28 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 29 1S( 0.80) H 30 1S( 0.80) H 31 1S( 0.80) C 32 [core]2S( 0.97)2p( 3.39)3p( 0.02)3d( 0.01) C 33 [core]2S( 0.87)2p( 3.12)3p( 0.02) C 34 [core]2S( 0.94)2p( 3.26)3p( 0.01) H 35 1S( 0.79) C 36 [core]2S( 0.94)2p( 3.21)3p( 0.01) C 37 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 38 1S( 0.80) C 39 [core]2S( 0.87)2p( 3.14)3p( 0.02) C 40 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 41 1S( 0.76) C 42 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 43 1S( 0.79) H 44 1S( 0.80) H 45 1S( 0.81) C 46 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 47 1S( 0.81) H 48 1S( 0.80) H 49 1S( 0.80) C 50 [core]2S( 0.95)2p( 3.27)3p( 0.01) H 51 1S( 0.77)2S( 0.01) C 52 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 53 1S( 0.78) H 54 1S( 0.80) H 55 1S( 0.81) C 56 [core]2S( 1.08)2p( 3.46)3p( 0.01) H 57 1S( 0.81) H 58 1S( 0.80) H 59 1S( 0.80) C 60 [core]2S( 0.95)2p( 3.36)3p( 0.02)3d( 0.01) C 61 [core]2S( 0.87)2p( 3.13)3p( 0.02) C 62 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 63 1S( 0.80) C 64 [core]2S( 0.94)2p( 3.23)3p( 0.01) C 65 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 66 1S( 0.80) C 67 [core]2S( 0.86)2p( 3.14)3p( 0.02) C 68 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 69 1S( 0.78)2S( 0.01) C 70 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 71 1S( 0.79) H 72 1S( 0.80) H 73 1S( 0.81) C 74 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 75 1S( 0.81) H 76 1S( 0.80) H 77 1S( 0.80) C 78 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 79 1S( 0.78)2S( 0.01) C 80 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 81 1S( 0.80) H 82 1S( 0.80) H 83 1S( 0.81) C 84 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 85 1S( 0.80) H 86 1S( 0.80) H 87 1S( 0.80) C 88 [core]2S( 0.97)2p( 3.39)3p( 0.02)3d( 0.01) C 89 [core]2S( 0.87)2p( 3.12)3p( 0.02) C 90 [core]2S( 0.94)2p( 3.26)3p( 0.01) H 91 1S( 0.79) C 92 [core]2S( 0.94)2p( 3.21)3p( 0.01) C 93 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 94 1S( 0.80) C 95 [core]2S( 0.87)2p( 3.14)3p( 0.02) C 96 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 97 1S( 0.76) C 98 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 99 1S( 0.79) H 100 1S( 0.80) H 101 1S( 0.81) C 102 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 103 1S( 0.81) H 104 1S( 0.80) H 105 1S( 0.80) C 106 [core]2S( 0.95)2p( 3.27)3p( 0.01) H 107 1S( 0.77)2S( 0.01) C 108 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 109 1S( 0.78) H 110 1S( 0.80) H 111 1S( 0.81) C 112 [core]2S( 1.08)2p( 3.46)3p( 0.01) H 113 1S( 0.81) H 114 1S( 0.80) H 115 1S( 0.80) H 116 1S( 0.80) H 117 1S( 0.80) H 118 1S( 0.80) H 119 1S( 0.80) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.7002 0.7002 0.0063 0.0077 0.0006 0.0006 0.0021 0.0007 2. P 0.7002 0.0000 0.0281 0.9292 0.0264 0.0178 0.0008 0.0141 0.0176 3. P 0.7002 0.0281 0.0000 0.0106 0.0003 0.0006 0.0001 0.0000 0.0004 4. C 0.0063 0.9292 0.0106 0.0000 1.3583 0.0130 0.0108 0.0995 0.0136 5. C 0.0077 0.0264 0.0003 1.3583 0.0000 1.4026 0.0045 0.0133 0.1022 6. C 0.0006 0.0178 0.0006 0.0130 1.4026 0.0000 0.9213 1.4274 0.0128 7. H 0.0006 0.0008 0.0001 0.0108 0.0045 0.9213 0.0000 0.0038 0.0100 8. C 0.0021 0.0141 0.0000 0.0995 0.0133 1.4274 0.0038 0.0000 1.4275 9. C 0.0007 0.0176 0.0004 0.0136 0.1022 0.0128 0.0100 1.4275 0.0000 10. H 0.0001 0.0011 0.0000 0.0106 0.0005 0.0099 0.0007 0.0039 0.9225 11. C 0.0031 0.0292 0.0004 1.3619 0.0150 0.1017 0.0005 0.0130 1.4014 12. C 0.0058 0.0081 0.0002 0.0117 0.9902 0.0106 0.0038 0.0098 0.0010 13. H 0.0029 0.0132 0.0003 0.0031 0.0023 0.0069 0.0012 0.0002 0.0001 14. C 0.0005 0.0011 0.0000 0.0100 0.0106 0.0076 0.0006 0.0006 0.0040 15. H 0.0002 0.0002 0.0000 0.0001 0.0006 0.0001 0.0000 0.0000 0.0000 16. H 0.0001 0.0004 0.0000 0.0007 0.0108 0.0011 0.0001 0.0001 0.0007 17. H 0.0008 0.0006 0.0000 0.0002 0.0015 0.0004 0.0008 0.0001 0.0000 18. C 0.0006 0.0016 0.0000 0.0116 0.0121 0.0083 0.0007 0.0008 0.0037 19. H 0.0005 0.0002 0.0000 0.0003 0.0012 0.0005 0.0008 0.0003 0.0000 20. H 0.0000 0.0002 0.0000 0.0013 0.0104 0.0014 0.0001 0.0003 0.0009 21. H 0.0001 0.0006 0.0000 0.0002 0.0010 0.0002 0.0000 0.0000 0.0000 22. C 0.0079 0.0067 0.0023 0.0110 0.0094 0.0009 0.0005 0.0096 0.0105 23. H 0.0112 0.0068 0.0008 0.0025 0.0004 0.0002 0.0000 0.0002 0.0073 24. C 0.0019 0.0009 0.0001 0.0109 0.0003 0.0028 0.0000 0.0006 0.0068 25. H 0.0001 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 0.0001 0.0001 26. H 0.0001 0.0002 0.0000 0.0008 0.0004 0.0006 0.0000 0.0002 0.0013 27. H 0.0004 0.0006 0.0002 0.0002 0.0001 0.0000 0.0000 0.0001 0.0003 28. C 0.0118 0.0010 0.0032 0.0104 0.0005 0.0046 0.0000 0.0005 0.0093 29. H 0.0014 0.0004 0.0006 0.0002 0.0001 0.0000 0.0000 0.0002 0.0005 30. H 0.0009 0.0005 0.0001 0.0010 0.0003 0.0010 0.0000 0.0002 0.0015 31. H 0.0069 0.0007 0.0014 0.0003 0.0001 0.0000 0.0000 0.0001 0.0002 32. C 0.0846 0.9141 0.0020 0.0136 0.0066 0.0005 0.0000 0.0035 0.0004 33. C 0.0241 0.0275 0.0013 0.0067 0.0016 0.0003 0.0000 0.0012 0.0003 34. C 0.0053 0.0186 0.0013 0.0004 0.0002 0.0001 0.0000 0.0001 0.0000 35. H 0.0002 0.0007 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0140 0.0134 0.0005 0.0014 0.0010 0.0001 0.0000 0.0012 0.0001 37. C 0.0038 0.0164 0.0014 0.0006 0.0004 0.0000 0.0000 0.0002 0.0001 38. H 0.0001 0.0019 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 39. C 0.0365 0.0426 0.0030 0.0043 0.0015 0.0003 0.0001 0.0013 0.0002 40. C 0.0019 0.0118 0.0043 0.0030 0.0006 0.0001 0.0000 0.0005 0.0001 41. H 0.0010 0.0119 0.0038 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0008 0.0017 0.0052 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0002 0.0001 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0001 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0001 0.0009 0.0007 0.0004 0.0001 0.0000 0.0000 0.0001 0.0000 46. C 0.0014 0.0013 0.0008 0.0003 0.0002 0.0001 0.0000 0.0001 0.0000 47. H 0.0000 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0001 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0003 0.0007 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 50. C 0.0082 0.0038 0.0021 0.0030 0.0023 0.0003 0.0000 0.0007 0.0006 51. H 0.0051 0.0024 0.0006 0.0042 0.0008 0.0000 0.0000 0.0001 0.0003 52. C 0.0052 0.0008 0.0008 0.0014 0.0009 0.0009 0.0000 0.0006 0.0008 53. H 0.0002 0.0001 0.0001 0.0003 0.0023 0.0011 0.0000 0.0002 0.0000 54. H 0.0001 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 55. H 0.0005 0.0006 0.0003 0.0001 0.0001 0.0001 0.0000 0.0001 0.0001 56. C 0.0124 0.0021 0.0024 0.0005 0.0004 0.0001 0.0000 0.0002 0.0001 57. H 0.0008 0.0005 0.0001 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 58. H 0.0001 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 59. H 0.0109 0.0003 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 60. C 0.0063 0.0106 0.9292 0.0010 0.0002 0.0001 0.0000 0.0000 0.0000 61. C 0.0077 0.0003 0.0264 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 62. C 0.0006 0.0006 0.0178 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0006 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0021 0.0000 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0007 0.0004 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0001 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0031 0.0004 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0058 0.0002 0.0081 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0029 0.0003 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0005 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0008 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0006 0.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0005 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0001 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0079 0.0023 0.0067 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 79. H 0.0112 0.0008 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0019 0.0001 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0004 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0118 0.0032 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 85. H 0.0014 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0009 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0069 0.0014 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0846 0.0020 0.9140 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 89. C 0.0241 0.0013 0.0275 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 90. C 0.0053 0.0013 0.0186 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 91. H 0.0002 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0140 0.0005 0.0134 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0038 0.0014 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0001 0.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0365 0.0030 0.0426 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 96. C 0.0019 0.0043 0.0118 0.0006 0.0001 0.0000 0.0000 0.0001 0.0000 97. H 0.0010 0.0038 0.0119 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 98. C 0.0008 0.0052 0.0017 0.0005 0.0002 0.0001 0.0000 0.0001 0.0001 99. H 0.0002 0.0032 0.0001 0.0006 0.0000 0.0000 0.0000 0.0000 0.0001 100. H 0.0001 0.0003 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0001 0.0007 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0014 0.0008 0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0002 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0001 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0003 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0082 0.0021 0.0038 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 107. H 0.0051 0.0006 0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 108. C 0.0052 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0005 0.0003 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0124 0.0024 0.0021 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 113. H 0.0008 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0109 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0009 0.0000 0.0003 0.0093 0.0038 0.0041 0.9267 0.0037 117. H 0.0001 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0001 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 0.0031 0.0058 0.0029 0.0005 0.0002 0.0001 0.0008 0.0006 2. P 0.0011 0.0292 0.0081 0.0132 0.0011 0.0002 0.0004 0.0006 0.0016 3. P 0.0000 0.0004 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0106 1.3619 0.0117 0.0031 0.0100 0.0001 0.0007 0.0002 0.0116 5. C 0.0005 0.0150 0.9902 0.0023 0.0106 0.0006 0.0108 0.0015 0.0121 6. C 0.0099 0.1017 0.0106 0.0069 0.0076 0.0001 0.0011 0.0004 0.0083 7. H 0.0007 0.0005 0.0038 0.0012 0.0006 0.0000 0.0001 0.0008 0.0007 8. C 0.0039 0.0130 0.0098 0.0002 0.0006 0.0000 0.0001 0.0001 0.0008 9. C 0.9225 1.4014 0.0010 0.0001 0.0040 0.0000 0.0007 0.0000 0.0037 10. H 0.0000 0.0044 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0044 0.0000 0.0093 0.0005 0.0005 0.0000 0.0003 0.0001 0.0004 12. C 0.0005 0.0093 0.0000 0.8903 1.0044 0.0023 0.0024 0.0032 1.0011 13. H 0.0000 0.0005 0.8903 0.0000 0.0037 0.0018 0.0014 0.0132 0.0038 14. C 0.0000 0.0005 1.0044 0.0037 0.0000 0.9380 0.9424 0.9442 0.0104 15. H 0.0000 0.0000 0.0023 0.0018 0.9380 0.0000 0.0006 0.0006 0.0106 16. H 0.0000 0.0003 0.0024 0.0014 0.9424 0.0006 0.0000 0.0004 0.0020 17. H 0.0000 0.0001 0.0032 0.0132 0.9442 0.0006 0.0004 0.0000 0.0010 18. C 0.0000 0.0004 1.0011 0.0038 0.0104 0.0106 0.0020 0.0010 0.0000 19. H 0.0000 0.0001 0.0034 0.0132 0.0013 0.0001 0.0001 0.0004 0.9442 20. H 0.0000 0.0004 0.0024 0.0019 0.0014 0.0002 0.0004 0.0000 0.9432 21. H 0.0000 0.0000 0.0023 0.0014 0.0112 0.0012 0.0004 0.0001 0.9434 22. C 0.0037 0.9907 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0002 23. H 0.0013 0.0023 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0010 0.0108 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0001 0.0101 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0011 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0005 0.0121 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0006 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0001 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0003 0.0085 0.0030 0.0037 0.0011 0.0004 0.0000 0.0001 0.0005 33. C 0.0000 0.0013 0.0006 0.0005 0.0001 0.0002 0.0000 0.0000 0.0001 34. C 0.0000 0.0004 0.0002 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0012 0.0002 0.0001 0.0003 0.0002 0.0000 0.0000 0.0001 37. C 0.0000 0.0004 0.0002 0.0000 0.0007 0.0006 0.0000 0.0000 0.0001 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0020 0.0010 0.0007 0.0005 0.0014 0.0000 0.0001 0.0002 40. C 0.0000 0.0006 0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.0001 41. H 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0001 0.0018 0.0008 0.0002 0.0000 0.0001 0.0001 0.0005 47. H 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0005 0.0016 0.0002 0.0000 0.0001 0.0000 0.0008 50. C 0.0000 0.0011 0.0001 0.0000 0.0002 0.0003 0.0000 0.0000 0.0001 51. H 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. C 0.0000 0.0003 0.0002 0.0000 0.0010 0.0004 0.0004 0.0001 0.0001 53. H 0.0000 0.0001 0.0005 0.0000 0.0008 0.0003 0.0001 0.0001 0.0001 54. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0001 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0002 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 57. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. C 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. C 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. H 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0042 0.0092 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0005 0.0000 0.0001 0.0079 0.0112 0.0019 0.0001 0.0001 0.0004 2. P 0.0002 0.0002 0.0006 0.0067 0.0068 0.0009 0.0001 0.0002 0.0006 3. P 0.0000 0.0000 0.0000 0.0023 0.0008 0.0001 0.0000 0.0000 0.0002 4. C 0.0003 0.0013 0.0002 0.0110 0.0025 0.0109 0.0001 0.0008 0.0002 5. C 0.0012 0.0104 0.0010 0.0094 0.0004 0.0003 0.0001 0.0004 0.0001 6. C 0.0005 0.0014 0.0002 0.0009 0.0002 0.0028 0.0000 0.0006 0.0000 7. H 0.0008 0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0003 0.0003 0.0000 0.0096 0.0002 0.0006 0.0001 0.0002 0.0001 9. C 0.0000 0.0009 0.0000 0.0105 0.0073 0.0068 0.0001 0.0013 0.0003 10. H 0.0000 0.0000 0.0000 0.0037 0.0013 0.0010 0.0000 0.0001 0.0011 11. C 0.0001 0.0004 0.0000 0.9907 0.0023 0.0108 0.0012 0.0101 0.0010 12. C 0.0034 0.0024 0.0023 0.0003 0.0001 0.0003 0.0000 0.0001 0.0000 13. H 0.0132 0.0019 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0013 0.0014 0.0112 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0001 0.0002 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0001 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.9442 0.9432 0.9434 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.8890 1.0036 0.0022 0.0025 0.0032 23. H 0.0000 0.0000 0.0000 0.8890 0.0000 0.0038 0.0011 0.0022 0.0130 24. C 0.0000 0.0000 0.0000 1.0036 0.0038 0.0000 0.9421 0.9402 0.9434 25. H 0.0000 0.0000 0.0000 0.0022 0.0011 0.9421 0.0000 0.0005 0.0004 26. H 0.0000 0.0000 0.0000 0.0025 0.0022 0.9402 0.0005 0.0000 0.0004 27. H 0.0000 0.0000 0.0000 0.0032 0.0130 0.9434 0.0004 0.0004 0.0000 28. C 0.0000 0.0000 0.0000 0.9995 0.0031 0.0103 0.0111 0.0011 0.0016 29. H 0.0000 0.0000 0.0000 0.0033 0.0140 0.0017 0.0002 0.0001 0.0005 30. H 0.0000 0.0000 0.0000 0.0022 0.0019 0.0013 0.0002 0.0003 0.0001 31. H 0.0000 0.0000 0.0000 0.0018 0.0012 0.0107 0.0012 0.0002 0.0001 32. C 0.0002 0.0001 0.0001 0.0025 0.0011 0.0004 0.0000 0.0000 0.0002 33. C 0.0000 0.0000 0.0000 0.0010 0.0002 0.0000 0.0000 0.0000 0.0001 34. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 0.0000 0.0000 0.0001 37. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0001 0.0000 0.0000 0.0011 0.0002 0.0001 0.0000 0.0000 0.0001 40. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 61. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0000 0.0000 0.0000 0.0010 0.0004 0.0001 0.0000 0.0001 0.0001 89. C 0.0000 0.0000 0.0000 0.0005 0.0010 0.0003 0.0000 0.0000 0.0000 90. C 0.0000 0.0000 0.0000 0.0004 0.0004 0.0005 0.0000 0.0007 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0002 0.0001 0.0005 0.0000 0.0007 0.0001 93. C 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0001 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0003 0.0001 0.0001 0.0000 0.0000 0.0001 96. C 0.0000 0.0000 0.0000 0.0002 0.0002 0.0002 0.0001 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 0.0001 0.0012 0.0002 0.0010 0.0004 0.0000 0.0001 99. H 0.0000 0.0000 0.0000 0.0008 0.0006 0.0008 0.0005 0.0001 0.0001 100. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0006 0.0004 0.0001 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0118 0.0014 0.0009 0.0069 0.0846 0.0241 0.0053 0.0002 0.0140 2. P 0.0010 0.0004 0.0005 0.0007 0.9141 0.0275 0.0186 0.0007 0.0134 3. P 0.0032 0.0006 0.0001 0.0014 0.0020 0.0013 0.0013 0.0000 0.0005 4. C 0.0104 0.0002 0.0010 0.0003 0.0136 0.0067 0.0004 0.0004 0.0014 5. C 0.0005 0.0001 0.0003 0.0001 0.0066 0.0016 0.0002 0.0000 0.0010 6. C 0.0046 0.0000 0.0010 0.0000 0.0005 0.0003 0.0001 0.0000 0.0001 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0005 0.0002 0.0002 0.0001 0.0035 0.0012 0.0001 0.0000 0.0012 9. C 0.0093 0.0005 0.0015 0.0002 0.0004 0.0003 0.0000 0.0000 0.0001 10. H 0.0005 0.0006 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 11. C 0.0121 0.0011 0.0105 0.0009 0.0085 0.0013 0.0004 0.0001 0.0012 12. C 0.0001 0.0000 0.0000 0.0000 0.0030 0.0006 0.0002 0.0000 0.0002 13. H 0.0000 0.0000 0.0000 0.0000 0.0037 0.0005 0.0001 0.0000 0.0001 14. C 0.0000 0.0000 0.0000 0.0000 0.0011 0.0001 0.0004 0.0000 0.0003 15. H 0.0000 0.0000 0.0000 0.0000 0.0004 0.0002 0.0000 0.0000 0.0002 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 0.0001 19. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 22. C 0.9995 0.0033 0.0022 0.0018 0.0025 0.0010 0.0001 0.0000 0.0007 23. H 0.0031 0.0140 0.0019 0.0012 0.0011 0.0002 0.0000 0.0000 0.0001 24. C 0.0103 0.0017 0.0013 0.0107 0.0004 0.0000 0.0000 0.0000 0.0000 25. H 0.0111 0.0002 0.0002 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0011 0.0001 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0016 0.0005 0.0001 0.0001 0.0002 0.0001 0.0000 0.0000 0.0001 28. C 0.0000 0.9389 0.9389 0.9339 0.0005 0.0003 0.0000 0.0000 0.0001 29. H 0.9389 0.0000 0.0004 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 30. H 0.9389 0.0004 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 31. H 0.9339 0.0005 0.0005 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 32. C 0.0005 0.0002 0.0001 0.0001 0.0000 1.3266 0.0132 0.0108 0.0897 33. C 0.0003 0.0000 0.0000 0.0001 1.3266 0.0000 1.4181 0.0048 0.0137 34. C 0.0000 0.0000 0.0000 0.0000 0.0132 1.4181 0.0000 0.9195 1.4105 35. H 0.0000 0.0000 0.0000 0.0000 0.0108 0.0048 0.9195 0.0000 0.0037 36. C 0.0001 0.0000 0.0000 0.0000 0.0897 0.0137 1.4105 0.0037 0.0000 37. C 0.0001 0.0000 0.0000 0.0000 0.0139 0.1018 0.0127 0.0096 1.4400 38. H 0.0000 0.0000 0.0000 0.0000 0.0103 0.0004 0.0100 0.0007 0.0039 39. C 0.0002 0.0000 0.0000 0.0002 1.3306 0.0152 0.0951 0.0004 0.0134 40. C 0.0000 0.0000 0.0000 0.0000 0.0122 0.9908 0.0110 0.0040 0.0099 41. H 0.0000 0.0000 0.0000 0.0000 0.0029 0.0021 0.0074 0.0013 0.0002 42. C 0.0000 0.0000 0.0000 0.0000 0.0104 0.0103 0.0059 0.0012 0.0007 43. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0011 0.0001 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0006 0.0102 0.0012 0.0001 0.0002 45. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0009 0.0003 0.0012 0.0001 46. C 0.0000 0.0000 0.0000 0.0000 0.0100 0.0132 0.0108 0.0004 0.0007 47. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0013 0.0006 0.0004 0.0002 48. H 0.0000 0.0000 0.0000 0.0000 0.0012 0.0106 0.0015 0.0001 0.0002 49. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0007 0.0002 0.0000 0.0001 50. C 0.0014 0.0000 0.0001 0.0003 0.0115 0.0090 0.0010 0.0005 0.0098 51. H 0.0004 0.0000 0.0000 0.0008 0.0020 0.0003 0.0001 0.0000 0.0002 52. C 0.0001 0.0000 0.0000 0.0001 0.0103 0.0005 0.0042 0.0000 0.0007 53. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 54. H 0.0000 0.0000 0.0000 0.0000 0.0009 0.0004 0.0008 0.0000 0.0002 55. H 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0002 56. C 0.0007 0.0000 0.0000 0.0006 0.0114 0.0004 0.0034 0.0000 0.0008 57. H 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0003 58. H 0.0003 0.0000 0.0000 0.0004 0.0009 0.0004 0.0008 0.0000 0.0003 59. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 60. C 0.0001 0.0000 0.0000 0.0001 0.0002 0.0002 0.0000 0.0000 0.0001 61. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 0.0001 68. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0002 0.0000 0.0000 0.0001 0.0010 0.0005 0.0004 0.0000 0.0002 79. H 0.0002 0.0000 0.0000 0.0000 0.0004 0.0010 0.0004 0.0000 0.0001 80. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 0.0005 0.0001 0.0005 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0007 0.0000 0.0007 83. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 84. C 0.0002 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0001 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 87. H 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 88. C 0.0001 0.0000 0.0000 0.0001 0.0027 0.0011 0.0001 0.0000 0.0007 89. C 0.0001 0.0000 0.0001 0.0000 0.0011 0.0006 0.0000 0.0000 0.0008 90. C 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0001 0.0000 0.0002 0.0000 0.0007 0.0008 0.0000 0.0000 0.0009 93. C 0.0002 0.0000 0.0003 0.0000 0.0004 0.0001 0.0001 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0003 0.0001 0.0001 0.0001 0.0018 0.0013 0.0001 0.0000 0.0012 96. C 0.0000 0.0000 0.0000 0.0000 0.0008 0.0001 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 98. C 0.0003 0.0002 0.0000 0.0000 0.0017 0.0001 0.0000 0.0000 0.0000 99. H 0.0003 0.0000 0.0000 0.0000 0.0016 0.0001 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0001 0.0000 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 108. C 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0001 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0005 0.0000 0.0003 0.0001 0.0006 0.0002 0.0001 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0004 0.0000 0.0003 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0091 0.0037 0.0042 0.9256 Atom 37 38 39 40 41 42 43 44 45 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0038 0.0001 0.0365 0.0019 0.0010 0.0008 0.0002 0.0001 0.0001 2. P 0.0164 0.0019 0.0426 0.0118 0.0119 0.0017 0.0001 0.0004 0.0009 3. P 0.0014 0.0000 0.0030 0.0043 0.0038 0.0052 0.0032 0.0003 0.0007 4. C 0.0006 0.0001 0.0043 0.0030 0.0016 0.0003 0.0000 0.0000 0.0004 5. C 0.0004 0.0001 0.0015 0.0006 0.0000 0.0000 0.0000 0.0000 0.0001 6. C 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0002 0.0000 0.0013 0.0005 0.0000 0.0000 0.0000 0.0000 0.0001 9. C 0.0001 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0004 0.0000 0.0020 0.0006 0.0001 0.0000 0.0000 0.0000 0.0001 12. C 0.0002 0.0000 0.0010 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0007 0.0005 0.0001 0.0002 0.0000 0.0000 0.0000 14. C 0.0007 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0006 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0001 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0001 0.0000 0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0139 0.0103 1.3306 0.0122 0.0029 0.0104 0.0001 0.0006 0.0002 33. C 0.1018 0.0004 0.0152 0.9908 0.0021 0.0103 0.0011 0.0102 0.0009 34. C 0.0127 0.0100 0.0951 0.0110 0.0074 0.0059 0.0001 0.0012 0.0003 35. H 0.0096 0.0007 0.0004 0.0040 0.0013 0.0012 0.0000 0.0001 0.0012 36. C 1.4400 0.0039 0.0134 0.0099 0.0002 0.0007 0.0000 0.0002 0.0001 37. C 0.0000 0.9196 1.3864 0.0011 0.0004 0.0024 0.0000 0.0005 0.0000 38. H 0.9196 0.0000 0.0047 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 1.3864 0.0047 0.0000 0.0096 0.0004 0.0004 0.0001 0.0005 0.0000 40. C 0.0011 0.0005 0.0096 0.0000 0.8803 1.0060 0.0021 0.0026 0.0035 41. H 0.0004 0.0000 0.0004 0.8803 0.0000 0.0028 0.0010 0.0023 0.0130 42. C 0.0024 0.0000 0.0004 1.0060 0.0028 0.0000 0.9369 0.9399 0.9439 43. H 0.0000 0.0000 0.0001 0.0021 0.0010 0.9369 0.0000 0.0008 0.0006 44. H 0.0005 0.0000 0.0005 0.0026 0.0023 0.9399 0.0008 0.0000 0.0004 45. H 0.0000 0.0000 0.0000 0.0035 0.0130 0.9439 0.0006 0.0004 0.0000 46. C 0.0051 0.0000 0.0004 0.9969 0.0033 0.0100 0.0105 0.0014 0.0017 47. H 0.0000 0.0000 0.0001 0.0035 0.0129 0.0012 0.0001 0.0000 0.0005 48. H 0.0011 0.0000 0.0003 0.0024 0.0015 0.0018 0.0003 0.0004 0.0001 49. H 0.0000 0.0000 0.0000 0.0024 0.0016 0.0108 0.0012 0.0002 0.0002 50. C 0.0108 0.0039 0.9929 0.0003 0.0000 0.0003 0.0000 0.0000 0.0000 51. H 0.0071 0.0015 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 52. C 0.0084 0.0006 0.0117 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0001 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0011 0.0001 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0005 0.0008 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0075 0.0009 0.0112 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 57. H 0.0004 0.0010 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0014 0.0001 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0001 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0000 0.0001 0.0006 0.0007 0.0005 0.0006 0.0000 0.0000 61. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0001 0.0000 0.0001 0.0001 0.0000 0.0003 0.0003 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 78. C 0.0002 0.0000 0.0003 0.0002 0.0000 0.0012 0.0008 0.0001 0.0001 79. H 0.0000 0.0000 0.0001 0.0002 0.0000 0.0002 0.0006 0.0000 0.0000 80. C 0.0002 0.0000 0.0001 0.0002 0.0000 0.0010 0.0008 0.0001 0.0001 81. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 0.0005 0.0000 0.0001 82. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 83. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 84. C 0.0002 0.0000 0.0003 0.0000 0.0000 0.0003 0.0003 0.0000 0.0000 85. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 86. H 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0004 0.0000 0.0018 0.0008 0.0004 0.0017 0.0016 0.0001 0.0001 89. C 0.0001 0.0000 0.0013 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 90. C 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0001 0.0000 0.0021 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 96. C 0.0000 0.0000 0.0001 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0001 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 98. C 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0038 0.0042 0.0094 0.0006 0.0004 0.0001 0.0000 0.0000 0.0000 Atom 46 47 48 49 50 51 52 53 54 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0014 0.0000 0.0001 0.0003 0.0082 0.0051 0.0052 0.0002 0.0001 2. P 0.0013 0.0004 0.0003 0.0007 0.0038 0.0024 0.0008 0.0001 0.0003 3. P 0.0008 0.0002 0.0001 0.0001 0.0021 0.0006 0.0008 0.0001 0.0000 4. C 0.0003 0.0002 0.0000 0.0000 0.0030 0.0042 0.0014 0.0003 0.0001 5. C 0.0002 0.0000 0.0000 0.0002 0.0023 0.0008 0.0009 0.0023 0.0000 6. C 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0009 0.0011 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0001 0.0000 0.0000 0.0000 0.0007 0.0001 0.0006 0.0002 0.0001 9. C 0.0000 0.0000 0.0000 0.0000 0.0006 0.0003 0.0008 0.0000 0.0001 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0001 0.0000 0.0000 0.0000 0.0011 0.0009 0.0003 0.0001 0.0000 12. C 0.0018 0.0001 0.0001 0.0005 0.0001 0.0000 0.0002 0.0005 0.0000 13. H 0.0008 0.0001 0.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0002 0.0000 0.0000 0.0002 0.0002 0.0000 0.0010 0.0008 0.0003 15. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0004 0.0003 0.0001 16. H 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0001 0.0001 17. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 18. C 0.0005 0.0000 0.0000 0.0008 0.0001 0.0000 0.0001 0.0001 0.0000 19. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0003 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0014 0.0004 0.0001 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0008 0.0001 0.0000 0.0000 32. C 0.0100 0.0002 0.0012 0.0002 0.0115 0.0020 0.0103 0.0001 0.0009 33. C 0.0132 0.0013 0.0106 0.0007 0.0090 0.0003 0.0005 0.0000 0.0004 34. C 0.0108 0.0006 0.0015 0.0002 0.0010 0.0001 0.0042 0.0000 0.0008 35. H 0.0004 0.0004 0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 36. C 0.0007 0.0002 0.0002 0.0001 0.0098 0.0002 0.0007 0.0001 0.0002 37. C 0.0051 0.0000 0.0011 0.0000 0.0108 0.0071 0.0084 0.0001 0.0011 38. H 0.0000 0.0000 0.0000 0.0000 0.0039 0.0015 0.0006 0.0000 0.0001 39. C 0.0004 0.0001 0.0003 0.0000 0.9929 0.0021 0.0117 0.0006 0.0106 40. C 0.9969 0.0035 0.0024 0.0024 0.0003 0.0001 0.0001 0.0000 0.0000 41. H 0.0033 0.0129 0.0015 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0100 0.0012 0.0018 0.0108 0.0003 0.0000 0.0000 0.0000 0.0000 43. H 0.0105 0.0001 0.0003 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0014 0.0000 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0017 0.0005 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.9453 0.9423 0.9417 0.0001 0.0000 0.0000 0.0000 0.0000 47. H 0.9453 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.9423 0.0004 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.9417 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.8889 0.9961 0.0022 0.0024 51. H 0.0000 0.0000 0.0000 0.0000 0.8889 0.0000 0.0043 0.0013 0.0015 52. C 0.0000 0.0000 0.0000 0.0000 0.9961 0.0043 0.0000 0.9345 0.9417 53. H 0.0000 0.0000 0.0000 0.0000 0.0022 0.0013 0.9345 0.0000 0.0007 54. H 0.0000 0.0000 0.0000 0.0000 0.0024 0.0015 0.9417 0.0007 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0030 0.0127 0.9451 0.0006 0.0004 56. C 0.0000 0.0000 0.0000 0.0000 1.0010 0.0028 0.0102 0.0102 0.0018 57. H 0.0000 0.0000 0.0000 0.0000 0.0034 0.0131 0.0017 0.0002 0.0001 58. H 0.0000 0.0000 0.0000 0.0000 0.0025 0.0020 0.0013 0.0002 0.0004 59. H 0.0000 0.0000 0.0000 0.0000 0.0018 0.0010 0.0103 0.0012 0.0004 60. C 0.0001 0.0001 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 61. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 79. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0001 0.0001 0.0000 0.0000 0.0005 0.0002 0.0001 0.0000 0.0000 89. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 90. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0001 0.0000 0.0000 96. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0006 0.0004 0.0000 0.0000 0.0000 Atom 55 56 57 58 59 60 61 62 63 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0005 0.0124 0.0008 0.0001 0.0109 0.0063 0.0077 0.0006 0.0006 2. P 0.0006 0.0021 0.0005 0.0002 0.0003 0.0106 0.0003 0.0006 0.0001 3. P 0.0003 0.0024 0.0001 0.0000 0.0004 0.9292 0.0264 0.0178 0.0008 4. C 0.0001 0.0005 0.0001 0.0000 0.0000 0.0010 0.0002 0.0001 0.0000 5. C 0.0001 0.0004 0.0001 0.0001 0.0001 0.0002 0.0000 0.0000 0.0000 6. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0001 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0001 0.0007 0.0001 0.0003 0.0000 0.0001 0.0001 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0006 0.0000 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 32. C 0.0002 0.0114 0.0002 0.0009 0.0003 0.0002 0.0000 0.0000 0.0000 33. C 0.0001 0.0004 0.0001 0.0004 0.0000 0.0002 0.0000 0.0000 0.0000 34. C 0.0000 0.0034 0.0000 0.0008 0.0000 0.0000 0.0001 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0002 0.0008 0.0003 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 37. C 0.0005 0.0075 0.0004 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 38. H 0.0008 0.0009 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0014 0.0112 0.0009 0.0104 0.0010 0.0001 0.0000 0.0000 0.0000 40. C 0.0000 0.0002 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0002 0.0001 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0030 1.0010 0.0034 0.0025 0.0018 0.0002 0.0001 0.0000 0.0000 51. H 0.0127 0.0028 0.0131 0.0020 0.0010 0.0002 0.0000 0.0000 0.0000 52. C 0.9451 0.0102 0.0017 0.0013 0.0103 0.0000 0.0000 0.0000 0.0000 53. H 0.0006 0.0102 0.0002 0.0002 0.0012 0.0000 0.0000 0.0000 0.0000 54. H 0.0004 0.0018 0.0001 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0013 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 56. C 0.0013 0.0000 0.9424 0.9414 0.9315 0.0001 0.0001 0.0000 0.0000 57. H 0.0004 0.9424 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.9414 0.0004 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 59. H 0.0001 0.9315 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.3583 0.0130 0.0108 61. C 0.0000 0.0001 0.0000 0.0000 0.0000 1.3583 0.0000 1.4026 0.0045 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 1.4026 0.0000 0.9213 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 0.0045 0.9213 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0995 0.0133 1.4274 0.0038 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 0.1022 0.0128 0.0100 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0005 0.0099 0.0007 67. C 0.0000 0.0001 0.0000 0.0000 0.0000 1.3619 0.0150 0.1017 0.0005 68. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0117 0.9902 0.0106 0.0038 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.0023 0.0069 0.0012 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.0106 0.0076 0.0006 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0006 0.0001 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0108 0.0011 0.0001 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0015 0.0004 0.0008 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.0121 0.0083 0.0007 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0012 0.0005 0.0008 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0104 0.0014 0.0001 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0010 0.0002 0.0000 78. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0110 0.0094 0.0009 0.0005 79. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0025 0.0004 0.0002 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.0003 0.0028 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0004 0.0006 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 84. C 0.0000 0.0005 0.0000 0.0000 0.0004 0.0104 0.0005 0.0046 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 86. H 0.0000 0.0003 0.0000 0.0000 0.0003 0.0010 0.0003 0.0010 0.0000 87. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 88. C 0.0000 0.0006 0.0000 0.0000 0.0002 0.0136 0.0066 0.0005 0.0000 89. C 0.0000 0.0002 0.0000 0.0000 0.0001 0.0067 0.0016 0.0003 0.0000 90. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 0.0002 0.0001 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0010 0.0001 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0004 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 95. C 0.0000 0.0002 0.0000 0.0000 0.0001 0.0043 0.0015 0.0003 0.0001 96. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0006 0.0001 0.0000 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 0.0001 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 106. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0030 0.0023 0.0003 0.0000 107. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0042 0.0008 0.0000 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0009 0.0009 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0023 0.0011 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 112. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0004 0.0001 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0093 0.0038 0.0041 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 64 65 66 67 68 69 70 71 72 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0021 0.0007 0.0001 0.0031 0.0058 0.0029 0.0005 0.0002 0.0001 2. P 0.0000 0.0004 0.0000 0.0004 0.0002 0.0003 0.0000 0.0000 0.0000 3. P 0.0141 0.0176 0.0011 0.0292 0.0081 0.0132 0.0011 0.0002 0.0004 4. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 37. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0001 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0995 0.0136 0.0106 1.3619 0.0117 0.0031 0.0100 0.0001 0.0007 61. C 0.0133 0.1022 0.0005 0.0150 0.9902 0.0023 0.0106 0.0006 0.0108 62. C 1.4274 0.0128 0.0099 0.1017 0.0106 0.0069 0.0076 0.0001 0.0011 63. H 0.0038 0.0100 0.0007 0.0005 0.0038 0.0012 0.0006 0.0000 0.0001 64. C 0.0000 1.4275 0.0039 0.0130 0.0098 0.0002 0.0006 0.0000 0.0001 65. C 1.4275 0.0000 0.9225 1.4014 0.0010 0.0001 0.0040 0.0000 0.0007 66. H 0.0039 0.9225 0.0000 0.0044 0.0005 0.0000 0.0000 0.0000 0.0000 67. C 0.0130 1.4014 0.0044 0.0000 0.0093 0.0005 0.0005 0.0000 0.0003 68. C 0.0098 0.0010 0.0005 0.0093 0.0000 0.8903 1.0044 0.0023 0.0024 69. H 0.0002 0.0001 0.0000 0.0005 0.8903 0.0000 0.0037 0.0018 0.0014 70. C 0.0006 0.0040 0.0000 0.0005 1.0044 0.0037 0.0000 0.9380 0.9424 71. H 0.0000 0.0000 0.0000 0.0000 0.0023 0.0018 0.9380 0.0000 0.0006 72. H 0.0001 0.0007 0.0000 0.0003 0.0024 0.0014 0.9424 0.0006 0.0000 73. H 0.0001 0.0000 0.0000 0.0001 0.0032 0.0132 0.9442 0.0006 0.0004 74. C 0.0008 0.0037 0.0000 0.0004 1.0011 0.0038 0.0104 0.0106 0.0020 75. H 0.0003 0.0000 0.0000 0.0001 0.0034 0.0132 0.0013 0.0001 0.0001 76. H 0.0003 0.0009 0.0000 0.0004 0.0024 0.0019 0.0014 0.0002 0.0004 77. H 0.0000 0.0000 0.0000 0.0000 0.0023 0.0014 0.0112 0.0012 0.0004 78. C 0.0096 0.0105 0.0037 0.9907 0.0003 0.0001 0.0001 0.0000 0.0000 79. H 0.0002 0.0073 0.0013 0.0023 0.0001 0.0000 0.0000 0.0000 0.0000 80. C 0.0006 0.0068 0.0010 0.0108 0.0003 0.0000 0.0000 0.0000 0.0000 81. H 0.0001 0.0001 0.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0002 0.0013 0.0001 0.0101 0.0001 0.0000 0.0000 0.0000 0.0000 83. H 0.0001 0.0003 0.0011 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0005 0.0093 0.0005 0.0121 0.0001 0.0000 0.0000 0.0000 0.0000 85. H 0.0002 0.0005 0.0006 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0002 0.0015 0.0001 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0001 0.0002 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0035 0.0004 0.0003 0.0085 0.0030 0.0037 0.0011 0.0004 0.0000 89. C 0.0012 0.0003 0.0000 0.0013 0.0006 0.0005 0.0001 0.0002 0.0000 90. C 0.0001 0.0000 0.0000 0.0004 0.0002 0.0001 0.0004 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0012 0.0001 0.0000 0.0012 0.0002 0.0001 0.0003 0.0002 0.0000 93. C 0.0002 0.0001 0.0000 0.0004 0.0002 0.0000 0.0007 0.0006 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0013 0.0002 0.0000 0.0020 0.0010 0.0007 0.0005 0.0014 0.0000 96. C 0.0005 0.0001 0.0000 0.0006 0.0003 0.0005 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0001 0.0000 0.0000 0.0001 0.0018 0.0008 0.0002 0.0000 0.0001 103. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0005 0.0016 0.0002 0.0000 0.0001 106. C 0.0007 0.0006 0.0000 0.0011 0.0001 0.0000 0.0002 0.0003 0.0000 107. H 0.0001 0.0003 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 108. C 0.0006 0.0008 0.0000 0.0003 0.0002 0.0000 0.0010 0.0004 0.0004 109. H 0.0002 0.0000 0.0000 0.0001 0.0005 0.0000 0.0008 0.0003 0.0001 110. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0001 111. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 112. C 0.0002 0.0001 0.0000 0.0002 0.0001 0.0000 0.0001 0.0001 0.0000 113. H 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.9267 0.0037 0.0042 0.0092 0.0006 0.0004 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 73 74 75 76 77 78 79 80 81 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0008 0.0006 0.0005 0.0000 0.0001 0.0079 0.0112 0.0019 0.0001 2. P 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0008 0.0001 0.0000 3. P 0.0006 0.0016 0.0002 0.0002 0.0006 0.0067 0.0068 0.0009 0.0001 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0004 0.0001 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0010 0.0003 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0004 0.0005 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0005 0.0000 37. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0001 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0002 0.0001 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0012 0.0002 0.0010 0.0004 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0006 0.0008 0.0005 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0001 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0002 0.0116 0.0003 0.0013 0.0002 0.0110 0.0025 0.0109 0.0001 61. C 0.0015 0.0121 0.0012 0.0104 0.0010 0.0094 0.0004 0.0003 0.0001 62. C 0.0004 0.0083 0.0005 0.0014 0.0002 0.0009 0.0002 0.0028 0.0000 63. H 0.0008 0.0007 0.0008 0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 64. C 0.0001 0.0008 0.0003 0.0003 0.0000 0.0096 0.0002 0.0006 0.0001 65. C 0.0000 0.0037 0.0000 0.0009 0.0000 0.0105 0.0073 0.0068 0.0001 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0013 0.0010 0.0000 67. C 0.0001 0.0004 0.0001 0.0004 0.0000 0.9907 0.0023 0.0108 0.0012 68. C 0.0032 1.0011 0.0034 0.0024 0.0023 0.0003 0.0001 0.0003 0.0000 69. H 0.0132 0.0038 0.0132 0.0019 0.0014 0.0001 0.0000 0.0000 0.0000 70. C 0.9442 0.0104 0.0013 0.0014 0.0112 0.0001 0.0000 0.0000 0.0000 71. H 0.0006 0.0106 0.0001 0.0002 0.0012 0.0000 0.0000 0.0000 0.0000 72. H 0.0004 0.0020 0.0001 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0010 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 74. C 0.0010 0.0000 0.9442 0.9432 0.9434 0.0002 0.0000 0.0000 0.0000 75. H 0.0004 0.9442 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.9432 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 77. H 0.0001 0.9434 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.8890 1.0036 0.0022 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.8890 0.0000 0.0038 0.0011 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 1.0036 0.0038 0.0000 0.9421 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0011 0.9421 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.0022 0.9402 0.0005 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.0130 0.9434 0.0004 84. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0031 0.0103 0.0111 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.0140 0.0017 0.0002 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0019 0.0013 0.0002 87. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0012 0.0107 0.0012 88. C 0.0001 0.0005 0.0002 0.0001 0.0001 0.0025 0.0011 0.0004 0.0000 89. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0010 0.0002 0.0000 0.0000 90. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 0.0000 93. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0001 0.0002 0.0001 0.0000 0.0000 0.0011 0.0002 0.0001 0.0000 96. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0001 0.0005 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0008 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 108. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0004 0.0001 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 Atom 82 83 84 85 86 87 88 89 90 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 0.0004 0.0118 0.0014 0.0009 0.0069 0.0846 0.0241 0.0053 2. P 0.0000 0.0002 0.0032 0.0006 0.0001 0.0014 0.0020 0.0013 0.0013 3. P 0.0002 0.0006 0.0010 0.0004 0.0005 0.0007 0.9140 0.0275 0.0186 4. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0002 0.0002 0.0000 5. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 12. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0010 0.0005 0.0004 23. H 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0004 0.0010 0.0004 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 0.0005 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0007 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 28. C 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 31. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 32. C 0.0001 0.0001 0.0001 0.0000 0.0000 0.0001 0.0027 0.0011 0.0001 33. C 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0011 0.0006 0.0000 34. C 0.0007 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0007 0.0001 0.0001 0.0000 0.0002 0.0000 0.0007 0.0008 0.0000 37. C 0.0001 0.0000 0.0002 0.0000 0.0003 0.0000 0.0004 0.0001 0.0001 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0001 0.0003 0.0001 0.0001 0.0001 0.0018 0.0013 0.0001 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0001 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 42. C 0.0000 0.0001 0.0003 0.0002 0.0000 0.0000 0.0017 0.0001 0.0000 43. H 0.0001 0.0001 0.0003 0.0000 0.0000 0.0000 0.0016 0.0001 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0001 0.0000 51. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 52. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0005 0.0000 0.0003 0.0001 0.0006 0.0002 0.0001 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0004 0.0000 0.0003 0.0000 0.0002 0.0001 0.0000 60. C 0.0008 0.0002 0.0104 0.0002 0.0010 0.0003 0.0136 0.0067 0.0004 61. C 0.0004 0.0001 0.0005 0.0001 0.0003 0.0001 0.0066 0.0016 0.0002 62. C 0.0006 0.0000 0.0046 0.0000 0.0010 0.0000 0.0005 0.0003 0.0001 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0002 0.0001 0.0005 0.0002 0.0002 0.0001 0.0035 0.0012 0.0001 65. C 0.0013 0.0003 0.0093 0.0005 0.0015 0.0002 0.0004 0.0003 0.0000 66. H 0.0001 0.0011 0.0005 0.0006 0.0001 0.0000 0.0003 0.0000 0.0000 67. C 0.0101 0.0010 0.0121 0.0011 0.0105 0.0009 0.0085 0.0013 0.0004 68. C 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0030 0.0006 0.0002 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0005 0.0001 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0001 0.0004 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0002 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0001 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 78. C 0.0025 0.0032 0.9995 0.0033 0.0022 0.0018 0.0025 0.0010 0.0001 79. H 0.0022 0.0130 0.0031 0.0140 0.0019 0.0012 0.0011 0.0002 0.0000 80. C 0.9402 0.9434 0.0103 0.0017 0.0013 0.0107 0.0004 0.0000 0.0000 81. H 0.0005 0.0004 0.0111 0.0002 0.0002 0.0012 0.0000 0.0000 0.0000 82. H 0.0000 0.0004 0.0011 0.0001 0.0003 0.0002 0.0000 0.0000 0.0000 83. H 0.0004 0.0000 0.0016 0.0005 0.0001 0.0001 0.0002 0.0001 0.0000 84. C 0.0011 0.0016 0.0000 0.9389 0.9389 0.9339 0.0005 0.0003 0.0000 85. H 0.0001 0.0005 0.9389 0.0000 0.0004 0.0005 0.0002 0.0000 0.0000 86. H 0.0003 0.0001 0.9389 0.0004 0.0000 0.0005 0.0001 0.0000 0.0000 87. H 0.0002 0.0001 0.9339 0.0005 0.0005 0.0000 0.0001 0.0001 0.0000 88. C 0.0000 0.0002 0.0005 0.0002 0.0001 0.0001 0.0000 1.3266 0.0132 89. C 0.0000 0.0001 0.0003 0.0000 0.0000 0.0001 1.3266 0.0000 1.4181 90. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 1.4181 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 0.0048 0.9195 92. C 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0897 0.0137 1.4105 93. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0139 0.1018 0.0127 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.0004 0.0100 95. C 0.0000 0.0001 0.0002 0.0000 0.0000 0.0002 1.3306 0.0152 0.0951 96. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.9908 0.0110 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0021 0.0074 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.0103 0.0059 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0011 0.0001 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0102 0.0012 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0009 0.0003 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.0132 0.0108 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0013 0.0006 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0106 0.0015 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0007 0.0002 106. C 0.0000 0.0000 0.0014 0.0000 0.0001 0.0003 0.0115 0.0090 0.0010 107. H 0.0000 0.0000 0.0004 0.0000 0.0000 0.0008 0.0020 0.0003 0.0001 108. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0103 0.0005 0.0042 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0004 0.0008 111. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 112. C 0.0000 0.0000 0.0007 0.0000 0.0000 0.0006 0.0114 0.0004 0.0034 113. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 114. H 0.0000 0.0000 0.0003 0.0000 0.0000 0.0004 0.0009 0.0004 0.0008 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0091 0.0037 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 91 92 93 94 95 96 97 98 99 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0002 0.0140 0.0038 0.0001 0.0365 0.0019 0.0010 0.0008 0.0002 2. P 0.0000 0.0005 0.0014 0.0000 0.0030 0.0043 0.0038 0.0052 0.0032 3. P 0.0007 0.0134 0.0164 0.0019 0.0426 0.0118 0.0119 0.0017 0.0001 4. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0006 0.0007 0.0005 0.0006 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0001 0.0001 0.0000 0.0001 0.0001 0.0000 0.0003 0.0003 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 22. C 0.0000 0.0002 0.0002 0.0000 0.0003 0.0002 0.0000 0.0012 0.0008 23. H 0.0000 0.0001 0.0000 0.0000 0.0001 0.0002 0.0000 0.0002 0.0006 24. C 0.0001 0.0005 0.0002 0.0000 0.0001 0.0002 0.0000 0.0010 0.0008 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 0.0005 26. H 0.0000 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 27. H 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 28. C 0.0000 0.0001 0.0002 0.0000 0.0003 0.0000 0.0000 0.0003 0.0003 29. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 30. H 0.0000 0.0002 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0007 0.0004 0.0000 0.0018 0.0008 0.0004 0.0017 0.0016 33. C 0.0000 0.0008 0.0001 0.0000 0.0013 0.0001 0.0000 0.0001 0.0001 34. C 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0009 0.0000 0.0000 0.0012 0.0000 0.0000 0.0000 0.0000 37. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0012 0.0001 0.0000 0.0021 0.0001 0.0001 0.0001 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 0.0001 0.0001 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0003 0.0000 0.0000 42. C 0.0000 0.0000 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 52. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 60. C 0.0004 0.0014 0.0006 0.0001 0.0043 0.0030 0.0016 0.0003 0.0000 61. C 0.0000 0.0010 0.0004 0.0001 0.0015 0.0006 0.0000 0.0000 0.0000 62. C 0.0000 0.0001 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0012 0.0002 0.0000 0.0013 0.0005 0.0000 0.0000 0.0000 65. C 0.0000 0.0001 0.0001 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0001 0.0012 0.0004 0.0000 0.0020 0.0006 0.0001 0.0000 0.0000 68. C 0.0000 0.0002 0.0002 0.0000 0.0010 0.0003 0.0000 0.0001 0.0000 69. H 0.0000 0.0001 0.0000 0.0000 0.0007 0.0005 0.0001 0.0002 0.0000 70. C 0.0000 0.0003 0.0007 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0002 0.0006 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0001 0.0001 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0007 0.0001 0.0000 0.0011 0.0001 0.0000 0.0000 0.0000 79. H 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0001 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 88. C 0.0108 0.0897 0.0139 0.0103 1.3306 0.0122 0.0029 0.0104 0.0001 89. C 0.0048 0.0137 0.1018 0.0004 0.0152 0.9908 0.0021 0.0103 0.0011 90. C 0.9195 1.4105 0.0127 0.0100 0.0951 0.0110 0.0074 0.0059 0.0001 91. H 0.0000 0.0037 0.0096 0.0007 0.0004 0.0040 0.0013 0.0012 0.0000 92. C 0.0037 0.0000 1.4400 0.0039 0.0134 0.0099 0.0002 0.0007 0.0000 93. C 0.0096 1.4400 0.0000 0.9196 1.3863 0.0011 0.0004 0.0024 0.0000 94. H 0.0007 0.0039 0.9196 0.0000 0.0047 0.0005 0.0000 0.0000 0.0000 95. C 0.0004 0.0134 1.3863 0.0047 0.0000 0.0096 0.0004 0.0004 0.0001 96. C 0.0040 0.0099 0.0011 0.0005 0.0096 0.0000 0.8803 1.0060 0.0021 97. H 0.0013 0.0002 0.0004 0.0000 0.0004 0.8803 0.0000 0.0028 0.0010 98. C 0.0012 0.0007 0.0024 0.0000 0.0004 1.0060 0.0028 0.0000 0.9369 99. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0021 0.0010 0.9369 0.0000 100. H 0.0001 0.0002 0.0005 0.0000 0.0005 0.0026 0.0023 0.9399 0.0008 101. H 0.0012 0.0001 0.0000 0.0000 0.0000 0.0035 0.0130 0.9439 0.0006 102. C 0.0004 0.0007 0.0051 0.0000 0.0004 0.9969 0.0033 0.0100 0.0105 103. H 0.0004 0.0002 0.0000 0.0000 0.0001 0.0035 0.0129 0.0012 0.0001 104. H 0.0001 0.0002 0.0011 0.0000 0.0003 0.0024 0.0015 0.0018 0.0003 105. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0024 0.0016 0.0108 0.0012 106. C 0.0005 0.0098 0.0108 0.0039 0.9929 0.0003 0.0000 0.0003 0.0000 107. H 0.0000 0.0002 0.0071 0.0015 0.0021 0.0001 0.0000 0.0000 0.0000 108. C 0.0000 0.0007 0.0084 0.0006 0.0117 0.0001 0.0000 0.0000 0.0000 109. H 0.0000 0.0001 0.0001 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0002 0.0011 0.0001 0.0106 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0002 0.0005 0.0008 0.0014 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0008 0.0075 0.0009 0.0112 0.0002 0.0000 0.0000 0.0000 113. H 0.0000 0.0003 0.0004 0.0010 0.0009 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0003 0.0014 0.0001 0.0104 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0001 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0042 0.9256 0.0038 0.0042 0.0094 0.0006 0.0004 0.0001 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 100 101 102 103 104 105 106 107 108 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 0.0001 0.0014 0.0000 0.0001 0.0003 0.0082 0.0051 0.0052 2. P 0.0003 0.0007 0.0008 0.0002 0.0001 0.0001 0.0021 0.0006 0.0008 3. P 0.0004 0.0009 0.0013 0.0004 0.0003 0.0007 0.0038 0.0024 0.0008 4. C 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0002 0.0002 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 23. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0005 0.0002 0.0001 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 37. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0001 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 51. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0004 0.0003 0.0002 0.0000 0.0000 0.0030 0.0042 0.0014 61. C 0.0000 0.0001 0.0002 0.0000 0.0000 0.0002 0.0023 0.0008 0.0009 62. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0009 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0007 0.0001 0.0006 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0003 0.0008 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0011 0.0009 0.0003 68. C 0.0000 0.0000 0.0018 0.0001 0.0001 0.0005 0.0001 0.0000 0.0002 69. H 0.0000 0.0000 0.0008 0.0001 0.0000 0.0016 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0002 0.0000 0.0010 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0004 72. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 73. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 74. C 0.0000 0.0000 0.0005 0.0000 0.0000 0.0008 0.0001 0.0000 0.0001 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0003 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0004 0.0001 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0008 0.0001 88. C 0.0006 0.0002 0.0100 0.0002 0.0012 0.0002 0.0115 0.0020 0.0103 89. C 0.0102 0.0009 0.0132 0.0013 0.0106 0.0007 0.0090 0.0003 0.0005 90. C 0.0012 0.0003 0.0108 0.0006 0.0015 0.0002 0.0010 0.0001 0.0042 91. H 0.0001 0.0012 0.0004 0.0004 0.0001 0.0000 0.0005 0.0000 0.0000 92. C 0.0002 0.0001 0.0007 0.0002 0.0002 0.0001 0.0098 0.0002 0.0007 93. C 0.0005 0.0000 0.0051 0.0000 0.0011 0.0000 0.0108 0.0071 0.0084 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 0.0015 0.0006 95. C 0.0005 0.0000 0.0004 0.0001 0.0003 0.0000 0.9929 0.0021 0.0117 96. C 0.0026 0.0035 0.9969 0.0035 0.0024 0.0024 0.0003 0.0001 0.0001 97. H 0.0023 0.0130 0.0033 0.0129 0.0015 0.0016 0.0000 0.0000 0.0000 98. C 0.9399 0.9439 0.0100 0.0012 0.0018 0.0108 0.0003 0.0000 0.0000 99. H 0.0008 0.0006 0.0105 0.0001 0.0003 0.0012 0.0000 0.0000 0.0000 100. H 0.0000 0.0004 0.0014 0.0000 0.0004 0.0002 0.0000 0.0000 0.0000 101. H 0.0004 0.0000 0.0017 0.0005 0.0001 0.0002 0.0000 0.0000 0.0000 102. C 0.0014 0.0017 0.0000 0.9453 0.9423 0.9417 0.0001 0.0000 0.0000 103. H 0.0000 0.0005 0.9453 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 104. H 0.0004 0.0001 0.9423 0.0004 0.0000 0.0005 0.0000 0.0000 0.0000 105. H 0.0002 0.0002 0.9417 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.8889 0.9961 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8889 0.0000 0.0043 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9961 0.0043 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0013 0.9345 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0015 0.9417 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0127 0.9451 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0010 0.0028 0.0102 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0131 0.0017 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.0020 0.0013 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0010 0.0103 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0004 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 109 110 111 112 113 114 115 116 117 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0002 0.0001 0.0005 0.0124 0.0008 0.0001 0.0109 0.0000 0.0001 2. P 0.0001 0.0000 0.0003 0.0024 0.0001 0.0000 0.0004 0.0009 0.0000 3. P 0.0001 0.0003 0.0006 0.0021 0.0005 0.0002 0.0003 0.0000 0.0009 4. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 5. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0093 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9267 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 11. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0092 0.0000 12. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0006 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0006 0.0000 23. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0004 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0002 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0003 0.0001 0.0001 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 61. C 0.0023 0.0000 0.0001 0.0004 0.0001 0.0001 0.0001 0.0000 0.0000 62. C 0.0011 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0002 0.0001 0.0001 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 65. C 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0001 0.0000 0.0000 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 68. C 0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0008 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0003 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0000 0.0001 0.0007 0.0001 0.0003 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0006 0.0000 0.0004 0.0000 0.0000 0.0000 88. C 0.0001 0.0009 0.0002 0.0114 0.0002 0.0009 0.0003 0.0000 0.0003 89. C 0.0000 0.0004 0.0001 0.0004 0.0001 0.0004 0.0000 0.0000 0.0091 90. C 0.0000 0.0008 0.0000 0.0034 0.0000 0.0008 0.0000 0.0000 0.0037 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 92. C 0.0001 0.0002 0.0002 0.0008 0.0003 0.0003 0.0000 0.0000 0.9256 93. C 0.0001 0.0011 0.0005 0.0075 0.0004 0.0014 0.0001 0.0000 0.0038 94. H 0.0000 0.0001 0.0008 0.0009 0.0010 0.0001 0.0000 0.0000 0.0042 95. C 0.0006 0.0106 0.0014 0.0112 0.0009 0.0104 0.0010 0.0000 0.0094 96. C 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0006 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0022 0.0024 0.0030 1.0010 0.0034 0.0025 0.0018 0.0000 0.0006 107. H 0.0013 0.0015 0.0127 0.0028 0.0131 0.0020 0.0010 0.0000 0.0004 108. C 0.9345 0.9417 0.9451 0.0102 0.0017 0.0013 0.0103 0.0000 0.0000 109. H 0.0000 0.0007 0.0006 0.0102 0.0002 0.0002 0.0012 0.0000 0.0000 110. H 0.0007 0.0000 0.0004 0.0018 0.0001 0.0004 0.0004 0.0000 0.0000 111. H 0.0006 0.0004 0.0000 0.0013 0.0004 0.0000 0.0001 0.0000 0.0000 112. C 0.0102 0.0018 0.0013 0.0000 0.9424 0.9414 0.9315 0.0000 0.0000 113. H 0.0002 0.0001 0.0004 0.9424 0.0000 0.0004 0.0005 0.0000 0.0000 114. H 0.0002 0.0004 0.0000 0.9414 0.0004 0.0000 0.0005 0.0000 0.0000 115. H 0.0012 0.0004 0.0001 0.9315 0.0005 0.0005 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 118 119 ---- ------ ------ 1. Sn 0.0000 0.0001 2. P 0.0000 0.0009 3. P 0.0009 0.0000 4. C 0.0000 0.0000 5. C 0.0000 0.0000 6. C 0.0000 0.0000 7. H 0.0000 0.0000 8. C 0.0000 0.0000 9. C 0.0000 0.0000 10. H 0.0000 0.0000 11. C 0.0000 0.0000 12. C 0.0000 0.0000 13. H 0.0000 0.0000 14. C 0.0000 0.0000 15. H 0.0000 0.0000 16. H 0.0000 0.0000 17. H 0.0000 0.0000 18. C 0.0000 0.0000 19. H 0.0000 0.0000 20. H 0.0000 0.0000 21. H 0.0000 0.0000 22. C 0.0000 0.0000 23. H 0.0000 0.0000 24. C 0.0000 0.0000 25. H 0.0000 0.0000 26. H 0.0000 0.0000 27. H 0.0000 0.0000 28. C 0.0000 0.0000 29. H 0.0000 0.0000 30. H 0.0000 0.0000 31. H 0.0000 0.0000 32. C 0.0000 0.0003 33. C 0.0000 0.0091 34. C 0.0000 0.0037 35. H 0.0000 0.0042 36. C 0.0000 0.9256 37. C 0.0000 0.0038 38. H 0.0000 0.0042 39. C 0.0000 0.0094 40. C 0.0000 0.0006 41. H 0.0000 0.0004 42. C 0.0000 0.0001 43. H 0.0000 0.0000 44. H 0.0000 0.0000 45. H 0.0000 0.0000 46. C 0.0000 0.0000 47. H 0.0000 0.0000 48. H 0.0000 0.0000 49. H 0.0000 0.0000 50. C 0.0000 0.0006 51. H 0.0000 0.0004 52. C 0.0000 0.0000 53. H 0.0000 0.0000 54. H 0.0000 0.0000 55. H 0.0000 0.0000 56. C 0.0000 0.0000 57. H 0.0000 0.0000 58. H 0.0000 0.0000 59. H 0.0000 0.0000 60. C 0.0003 0.0000 61. C 0.0093 0.0000 62. C 0.0038 0.0000 63. H 0.0041 0.0000 64. C 0.9267 0.0000 65. C 0.0037 0.0000 66. H 0.0042 0.0000 67. C 0.0092 0.0000 68. C 0.0006 0.0000 69. H 0.0004 0.0000 70. C 0.0000 0.0000 71. H 0.0000 0.0000 72. H 0.0000 0.0000 73. H 0.0000 0.0000 74. C 0.0000 0.0000 75. H 0.0000 0.0000 76. H 0.0000 0.0000 77. H 0.0000 0.0000 78. C 0.0006 0.0000 79. H 0.0004 0.0000 80. C 0.0001 0.0002 81. H 0.0000 0.0000 82. H 0.0000 0.0001 83. H 0.0000 0.0000 84. C 0.0000 0.0000 85. H 0.0000 0.0000 86. H 0.0000 0.0000 87. H 0.0000 0.0000 88. C 0.0000 0.0000 89. C 0.0000 0.0000 90. C 0.0000 0.0000 91. H 0.0000 0.0000 92. C 0.0000 0.0000 93. C 0.0000 0.0000 94. H 0.0000 0.0000 95. C 0.0000 0.0000 96. C 0.0000 0.0000 97. H 0.0000 0.0000 98. C 0.0000 0.0000 99. H 0.0000 0.0000 100. H 0.0000 0.0000 101. H 0.0000 0.0000 102. C 0.0000 0.0000 103. H 0.0000 0.0000 104. H 0.0000 0.0000 105. H 0.0000 0.0000 106. C 0.0000 0.0000 107. H 0.0000 0.0000 108. C 0.0000 0.0000 109. H 0.0000 0.0000 110. H 0.0000 0.0000 111. H 0.0000 0.0000 112. C 0.0000 0.0000 113. H 0.0000 0.0000 114. H 0.0000 0.0000 115. H 0.0000 0.0000 116. H 0.0000 0.0000 117. H 0.0000 0.0000 118. H 0.0000 0.0000 119. H 0.0000 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Sn 1.9865 2. P 2.9434 3. P 2.9434 4. C 3.9396 5. C 4.0137 6. C 3.9636 7. H 0.9666 8. C 3.9667 9. C 3.9648 10. H 0.9672 11. C 4.0119 12. C 3.9740 13. H 0.9708 14. C 3.8988 15. H 0.9612 16. H 0.9658 17. H 0.9686 18. C 3.9027 19. H 0.9681 20. H 0.9661 21. H 0.9634 22. C 3.9753 23. H 0.9683 24. C 3.8993 25. H 0.9622 26. H 0.9634 27. H 0.9681 28. C 3.9010 29. H 0.9658 30. H 0.9637 31. H 0.9642 32. C 3.9354 33. C 4.0175 34. C 3.9632 35. H 0.9649 36. C 3.9664 37. C 3.9636 38. H 0.9659 39. C 4.0172 40. C 3.9684 41. H 0.9546 42. C 3.9006 43. H 0.9647 44. H 0.9627 45. H 0.9694 46. C 3.9029 47. H 0.9689 48. H 0.9658 49. H 0.9654 50. C 3.9700 51. H 0.9587 52. C 3.8969 53. H 0.9587 54. H 0.9650 55. H 0.9690 56. C 3.9023 57. H 0.9674 58. H 0.9646 59. H 0.9621 60. C 3.9396 61. C 4.0137 62. C 3.9636 63. H 0.9666 64. C 3.9667 65. C 3.9648 66. H 0.9672 67. C 4.0119 68. C 3.9740 69. H 0.9708 70. C 3.8988 71. H 0.9612 72. H 0.9658 73. H 0.9686 74. C 3.9027 75. H 0.9681 76. H 0.9661 77. H 0.9634 78. C 3.9753 79. H 0.9683 80. C 3.8993 81. H 0.9622 82. H 0.9634 83. H 0.9681 84. C 3.9010 85. H 0.9658 86. H 0.9637 87. H 0.9642 88. C 3.9354 89. C 4.0175 90. C 3.9632 91. H 0.9649 92. C 3.9664 93. C 3.9636 94. H 0.9659 95. C 4.0172 96. C 3.9684 97. H 0.9546 98. C 3.9006 99. H 0.9646 100. H 0.9627 101. H 0.9694 102. C 3.9029 103. H 0.9689 104. H 0.9658 105. H 0.9654 106. C 3.9700 107. H 0.9587 108. C 3.8969 109. H 0.9587 110. H 0.9650 111. H 0.9690 112. C 3.9023 113. H 0.9674 114. H 0.9646 115. H 0.9621 116. H 0.9648 117. H 0.9642 118. H 0.9648 119. H 0.9642 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.5759 0.5759 -0.0033 0.0049 -0.0002 0.0000 -0.0001 0.0010 2. P 0.5759 0.0000 0.0249 0.7986 -0.0056 0.0157 0.0002 0.0013 0.0145 3. P 0.5759 0.0249 0.0000 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 4. C -0.0033 0.7986 0.0027 0.0000 1.1178 0.0234 0.0025 -0.0424 0.0225 5. C 0.0049 -0.0056 0.0000 1.1178 0.0000 1.1403 0.0257 0.0260 -0.0466 6. C -0.0002 0.0157 0.0000 0.0234 1.1403 0.0000 0.8055 1.1366 0.0151 7. H 0.0000 0.0002 0.0000 0.0025 0.0257 0.8055 0.0000 0.0221 0.0028 8. C -0.0001 0.0013 0.0000 -0.0424 0.0260 1.1366 0.0221 0.0000 1.1356 9. C 0.0010 0.0145 0.0000 0.0225 -0.0466 0.0151 0.0028 1.1356 0.0000 10. H 0.0001 0.0002 0.0000 0.0025 0.0009 0.0028 0.0001 0.0225 0.8065 11. C -0.0077 -0.0055 0.0002 1.1246 0.0294 -0.0455 0.0009 0.0249 1.1347 12. C 0.0031 -0.0087 0.0000 0.0119 0.8499 0.0094 0.0004 0.0090 0.0005 13. H 0.0049 0.0112 -0.0002 -0.0154 0.0062 0.0064 -0.0009 -0.0003 -0.0001 14. C 0.0002 -0.0015 0.0000 0.0028 0.0019 -0.0084 -0.0013 0.0000 0.0000 15. H 0.0000 0.0008 0.0000 0.0002 -0.0020 -0.0004 0.0002 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0002 0.0004 0.0002 0.0002 0.0000 0.0000 17. H 0.0000 0.0005 0.0000 0.0000 -0.0038 0.0012 -0.0031 0.0000 0.0000 18. C 0.0000 0.0003 0.0000 0.0006 0.0018 -0.0144 -0.0012 0.0000 0.0001 19. H 0.0000 0.0003 0.0000 -0.0001 -0.0033 0.0008 -0.0031 0.0000 0.0000 20. H 0.0000 -0.0002 0.0000 0.0002 0.0003 0.0002 0.0002 0.0000 0.0000 21. H -0.0001 0.0036 0.0000 -0.0002 -0.0029 -0.0011 0.0002 0.0000 0.0000 22. C 0.0181 -0.0106 0.0006 0.0133 0.0096 0.0004 0.0000 0.0090 0.0092 23. H 0.0365 0.0056 -0.0024 -0.0131 0.0003 0.0000 0.0000 -0.0003 0.0065 24. C 0.0013 -0.0001 0.0000 0.0030 -0.0002 0.0000 0.0000 0.0001 -0.0153 25. H 0.0000 0.0003 0.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 -0.0012 26. H 0.0005 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 27. H 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 28. C 0.0258 -0.0007 0.0003 0.0010 -0.0003 0.0000 0.0000 -0.0001 -0.0089 29. H -0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 30. H 0.0046 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 31. H 0.0323 0.0029 -0.0004 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0005 32. C 0.1263 0.8178 -0.0048 -0.0367 -0.0112 0.0000 0.0000 0.0000 -0.0001 33. C 0.0238 -0.0084 -0.0043 0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 34. C -0.0004 0.0156 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C -0.0048 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. C 0.0060 0.0149 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 38. H 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0567 -0.0117 -0.0014 -0.0105 -0.0025 -0.0001 0.0000 0.0000 0.0000 40. C 0.0006 -0.0025 -0.0099 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 41. H 0.0067 0.0508 0.0221 -0.0015 0.0001 0.0000 0.0000 0.0000 0.0000 42. C -0.0013 0.0007 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. H -0.0012 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H -0.0002 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0001 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0010 -0.0021 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H -0.0003 0.0067 0.0001 -0.0001 -0.0007 0.0000 0.0000 0.0000 0.0000 50. C 0.0271 -0.0131 0.0000 -0.0088 -0.0072 0.0000 0.0000 0.0005 -0.0004 51. H 0.0260 -0.0027 0.0003 0.0006 -0.0049 -0.0003 0.0000 -0.0001 -0.0020 52. C 0.0045 -0.0009 0.0000 -0.0047 -0.0021 -0.0022 -0.0002 -0.0007 0.0005 53. H 0.0000 0.0015 0.0000 0.0029 0.0131 0.0074 -0.0001 0.0015 0.0005 54. H 0.0001 0.0000 0.0000 0.0001 -0.0001 -0.0003 0.0000 -0.0005 -0.0005 55. H 0.0003 0.0002 0.0000 0.0000 -0.0002 -0.0001 0.0000 0.0000 0.0000 56. C 0.0124 0.0023 0.0004 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 57. H -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0356 0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C -0.0033 0.0027 0.7986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. C 0.0049 0.0000 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. C -0.0002 0.0000 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C -0.0001 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0010 0.0000 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C -0.0077 0.0002 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0031 0.0000 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0049 -0.0002 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0002 0.0000 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H -0.0001 0.0000 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0182 0.0006 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0365 -0.0024 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0013 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0258 0.0003 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H -0.0003 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0323 -0.0004 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.1263 -0.0048 0.8178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. C 0.0238 -0.0043 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. C -0.0004 -0.0006 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. H 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C -0.0048 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0060 0.0001 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0567 -0.0014 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. C 0.0006 -0.0099 -0.0025 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 97. H 0.0067 0.0221 0.0508 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 98. C -0.0013 -0.0011 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 99. H -0.0012 -0.0001 -0.0001 -0.0020 -0.0001 0.0000 0.0000 0.0000 0.0000 100. H -0.0002 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0001 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0010 0.0008 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H -0.0003 0.0001 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0271 0.0000 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0260 0.0003 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. C 0.0045 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0124 0.0004 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0356 -0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0002 0.0000 -0.0001 0.0071 0.0024 -0.0042 0.7855 0.0022 117. H 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 -0.0077 0.0031 0.0049 0.0002 0.0000 0.0000 0.0000 0.0000 2. P 0.0002 -0.0055 -0.0087 0.0112 -0.0015 0.0008 0.0000 0.0005 0.0003 3. P 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0025 1.1246 0.0119 -0.0154 0.0028 0.0002 0.0002 0.0000 0.0006 5. C 0.0009 0.0294 0.8499 0.0062 0.0019 -0.0020 0.0004 -0.0038 0.0018 6. C 0.0028 -0.0455 0.0094 0.0064 -0.0084 -0.0004 0.0002 0.0012 -0.0144 7. H 0.0001 0.0009 0.0004 -0.0009 -0.0013 0.0002 0.0002 -0.0031 -0.0012 8. C 0.0225 0.0249 0.0090 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.8065 1.1347 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 10. H 0.0000 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0256 0.0000 0.0096 0.0003 -0.0003 0.0000 0.0000 0.0000 -0.0002 12. C 0.0000 0.0096 0.0000 0.7710 0.8462 0.0199 0.0186 0.0153 0.8424 13. H 0.0000 0.0003 0.7710 0.0000 -0.0072 -0.0047 -0.0028 0.0019 -0.0082 14. C 0.0000 -0.0003 0.8462 -0.0072 0.0000 0.8006 0.7998 0.8000 -0.0078 15. H 0.0000 0.0000 0.0199 -0.0047 0.8006 0.0000 0.0121 0.0122 0.0016 16. H 0.0000 0.0000 0.0186 -0.0028 0.7998 0.0121 0.0000 0.0098 -0.0032 17. H 0.0000 0.0000 0.0153 0.0019 0.8000 0.0122 0.0098 0.0000 -0.0025 18. C 0.0000 -0.0002 0.8424 -0.0082 -0.0078 0.0016 -0.0032 -0.0025 0.0000 19. H 0.0000 0.0000 0.0156 0.0018 -0.0026 0.0001 0.0000 -0.0019 0.8000 20. H 0.0000 0.0000 0.0191 -0.0041 -0.0039 0.0002 -0.0041 0.0001 0.7995 21. H 0.0000 0.0000 0.0183 -0.0038 0.0007 0.0001 0.0001 0.0001 0.8005 22. C 0.0005 0.8493 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H -0.0008 0.0041 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 24. C -0.0003 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0002 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H -0.0026 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C -0.0012 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H -0.0029 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0001 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0002 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0008 -0.0129 -0.0127 -0.0038 0.0050 -0.0002 0.0000 0.0002 33. C 0.0000 0.0000 -0.0009 -0.0047 0.0000 0.0013 -0.0002 0.0000 0.0000 34. C 0.0000 0.0000 -0.0001 -0.0007 0.0005 0.0005 -0.0002 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0001 0.0000 0.0002 0.0008 -0.0001 0.0000 0.0000 37. C 0.0000 0.0000 0.0000 -0.0002 0.0001 0.0046 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 39. C 0.0000 0.0008 -0.0046 -0.0021 0.0002 0.0108 -0.0001 -0.0002 0.0001 40. C 0.0000 0.0000 0.0008 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 41. H 0.0000 0.0001 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 -0.0011 0.0004 0.0004 0.0000 -0.0003 0.0000 0.0007 47. H 0.0000 0.0000 -0.0001 -0.0004 -0.0001 0.0000 -0.0001 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0027 0.0055 -0.0002 0.0000 -0.0006 0.0000 -0.0001 50. C 0.0000 -0.0032 0.0002 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 51. H 0.0000 -0.0048 -0.0001 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 52. C 0.0000 0.0001 0.0001 0.0000 0.0015 0.0041 -0.0001 -0.0008 0.0000 53. H 0.0000 0.0007 0.0031 -0.0002 0.0062 0.0050 -0.0001 -0.0006 0.0000 54. H 0.0000 -0.0002 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0004 0.0000 0.0000 0.0000 56. C 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. H 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 98. C 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. H 0.0000 -0.0009 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H -0.0042 0.0069 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.0000 -0.0001 0.0181 0.0365 0.0013 0.0000 0.0005 0.0003 2. P 0.0003 -0.0002 0.0036 -0.0106 0.0056 -0.0001 0.0003 0.0000 0.0002 3. P 0.0000 0.0000 0.0000 0.0006 -0.0024 0.0000 0.0000 0.0000 0.0000 4. C -0.0001 0.0002 -0.0002 0.0133 -0.0131 0.0030 -0.0002 0.0002 0.0000 5. C -0.0033 0.0003 -0.0029 0.0096 0.0003 -0.0002 0.0001 0.0000 0.0000 6. C 0.0008 0.0002 -0.0011 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 7. H -0.0031 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0090 -0.0003 0.0001 0.0000 0.0000 0.0001 9. C 0.0000 0.0000 0.0000 0.0092 0.0065 -0.0153 -0.0012 0.0002 0.0000 10. H 0.0000 0.0000 0.0000 0.0005 -0.0008 -0.0003 0.0002 0.0002 -0.0026 11. C 0.0000 0.0000 0.0000 0.8493 0.0041 -0.0020 -0.0023 0.0005 -0.0025 12. C 0.0156 0.0191 0.0183 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 13. H 0.0018 -0.0041 -0.0038 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 14. C -0.0026 -0.0039 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 -0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H -0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.8000 0.7995 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0098 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0098 0.0000 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0100 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.7708 0.8447 0.0182 0.0201 0.0156 23. H 0.0000 0.0000 0.0000 0.7708 0.0000 -0.0076 -0.0040 -0.0038 0.0020 24. C 0.0000 0.0000 0.0000 0.8447 -0.0076 0.0000 0.7996 0.7988 0.7998 25. H 0.0000 0.0000 0.0000 0.0182 -0.0040 0.7996 0.0000 0.0105 0.0096 26. H 0.0000 0.0000 0.0000 0.0201 -0.0038 0.7988 0.0105 0.0000 0.0093 27. H 0.0000 0.0000 0.0000 0.0156 0.0020 0.7998 0.0096 0.0093 0.0000 28. C 0.0000 0.0000 0.0000 0.8448 -0.0028 -0.0073 0.0010 -0.0028 -0.0028 29. H 0.0000 0.0000 0.0000 0.0166 0.0015 -0.0035 0.0001 0.0001 -0.0025 30. H 0.0000 0.0000 0.0000 0.0181 -0.0027 -0.0029 0.0001 -0.0035 0.0001 31. H 0.0000 0.0000 0.0000 0.0171 -0.0045 0.0025 0.0001 0.0002 0.0002 32. C 0.0000 0.0000 0.0000 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0001 0.0000 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0000 0.0000 0.0000 -0.0001 -0.0013 0.0001 0.0000 0.0002 0.0000 89. C 0.0000 0.0000 0.0000 -0.0008 -0.0001 -0.0005 0.0000 0.0001 0.0000 90. C 0.0000 0.0000 0.0000 -0.0009 -0.0015 0.0002 -0.0004 0.0003 0.0000 91. H 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0007 -0.0001 -0.0003 0.0000 92. C 0.0000 0.0000 0.0000 0.0001 -0.0005 0.0004 -0.0001 0.0002 0.0000 93. C 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0001 0.0000 96. C 0.0000 0.0000 0.0000 0.0005 -0.0012 0.0000 0.0002 0.0001 0.0000 97. H 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 -0.0001 -0.0003 -0.0009 -0.0002 -0.0002 -0.0002 0.0000 99. H 0.0000 0.0000 0.0000 -0.0045 -0.0006 0.0007 0.0034 -0.0008 -0.0001 100. H 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0008 -0.0012 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0005 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0258 -0.0003 0.0046 0.0323 0.1263 0.0238 -0.0004 0.0001 -0.0048 2. P -0.0007 0.0005 0.0000 0.0029 0.8178 -0.0084 0.0156 0.0001 0.0017 3. P 0.0003 0.0000 0.0000 -0.0004 -0.0048 -0.0043 -0.0006 0.0000 0.0000 4. C 0.0010 0.0000 0.0002 -0.0005 -0.0367 0.0016 -0.0001 0.0000 0.0000 5. C -0.0003 0.0000 0.0000 0.0000 -0.0112 0.0002 0.0000 0.0000 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C -0.0089 0.0005 0.0002 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 10. H -0.0012 -0.0029 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0019 -0.0038 0.0006 -0.0026 0.0008 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 -0.0129 -0.0009 -0.0001 0.0000 0.0001 13. H 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0047 -0.0007 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0005 0.0000 0.0002 15. H 0.0000 0.0000 0.0000 0.0000 0.0050 0.0013 0.0005 0.0000 0.0008 16. H 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0002 0.0000 -0.0001 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.8448 0.0166 0.0181 0.0171 0.0006 0.0000 0.0000 0.0000 0.0000 23. H -0.0028 0.0015 -0.0027 -0.0045 0.0005 0.0000 0.0000 0.0000 0.0000 24. C -0.0073 -0.0035 -0.0029 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0010 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 26. H -0.0028 0.0001 -0.0035 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 27. H -0.0028 -0.0025 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.7976 0.7971 0.7956 0.0001 0.0000 0.0000 0.0000 0.0000 29. H 0.7976 0.0000 0.0091 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.7971 0.0091 0.0000 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.7956 0.0108 0.0100 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 32. C 0.0001 0.0000 0.0000 -0.0001 0.0000 1.1057 0.0228 0.0026 -0.0393 33. C 0.0000 0.0000 0.0000 0.0000 1.1057 0.0000 1.1475 0.0270 0.0294 34. C 0.0000 0.0000 0.0000 0.0000 0.0228 1.1475 0.0000 0.8050 1.1286 35. H 0.0000 0.0000 0.0000 0.0000 0.0026 0.0270 0.8050 0.0000 0.0218 36. C 0.0000 0.0000 0.0000 0.0000 -0.0393 0.0294 1.1286 0.0218 0.0000 37. C 0.0000 0.0000 0.0000 0.0000 0.0223 -0.0450 0.0157 0.0028 1.1438 38. H 0.0000 0.0000 0.0000 0.0000 0.0025 0.0008 0.0029 0.0001 0.0223 39. C 0.0001 0.0000 0.0000 -0.0007 1.1176 0.0204 -0.0433 0.0008 0.0295 40. C 0.0000 0.0000 0.0000 0.0000 0.0122 0.8533 0.0092 -0.0001 0.0091 41. H 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0152 0.0031 -0.0005 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0022 -0.0150 0.0005 0.0002 43. H 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0071 -0.0008 0.0006 -0.0001 44. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0004 0.0002 0.0002 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0002 -0.0022 0.0001 46. C 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0042 -0.0090 -0.0010 -0.0003 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0011 -0.0025 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0003 0.0001 0.0001 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0032 -0.0006 0.0001 0.0000 50. C -0.0006 0.0000 0.0000 0.0012 0.0152 0.0097 0.0005 0.0000 0.0092 51. H 0.0015 -0.0003 0.0000 0.0043 -0.0086 0.0007 0.0000 0.0000 -0.0002 52. C 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0003 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 54. H -0.0001 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0013 -0.0001 0.0000 0.0015 0.0028 -0.0002 0.0000 0.0000 0.0001 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H -0.0013 -0.0001 0.0000 -0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 59. H -0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0001 60. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0008 -0.0009 0.0002 0.0001 79. H 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0001 -0.0015 0.0000 -0.0005 80. C 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0005 0.0002 -0.0007 0.0004 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 -0.0001 82. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0003 -0.0003 0.0002 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0002 0.0000 0.0001 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 -0.0005 87. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 88. C 0.0002 0.0000 0.0001 0.0001 -0.0002 0.0001 0.0000 0.0000 0.0000 89. C 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 90. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0001 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0002 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0002 0.0000 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 96. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0000 0.0000 0.0000 98. C 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 99. H 0.0006 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0003 0.0000 -0.0010 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H -0.0012 0.0000 -0.0021 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0071 0.0019 -0.0043 0.7850 Atom 37 38 39 40 41 42 43 44 45 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0060 0.0003 0.0567 0.0006 0.0067 -0.0013 -0.0012 -0.0002 0.0001 2. P 0.0149 0.0001 -0.0117 -0.0025 0.0508 0.0007 -0.0001 0.0000 0.0003 3. P 0.0001 0.0000 -0.0014 -0.0099 0.0221 -0.0011 -0.0001 0.0013 0.0001 4. C 0.0000 0.0000 -0.0105 0.0008 -0.0015 0.0000 0.0000 0.0000 0.0000 5. C -0.0002 0.0000 -0.0025 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 6. C 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0008 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 -0.0046 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 13. H -0.0002 0.0000 -0.0021 -0.0030 -0.0006 0.0002 0.0000 0.0000 0.0000 14. C 0.0001 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0046 -0.0001 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0223 0.0025 1.1176 0.0122 -0.0009 0.0042 0.0001 0.0002 0.0000 33. C -0.0450 0.0008 0.0204 0.8533 0.0152 -0.0022 -0.0071 0.0004 -0.0021 34. C 0.0157 0.0029 -0.0433 0.0092 0.0031 -0.0150 -0.0008 0.0002 0.0002 35. H 0.0028 0.0001 0.0008 -0.0001 -0.0005 0.0005 0.0006 0.0002 -0.0022 36. C 1.1438 0.0223 0.0295 0.0091 0.0000 0.0002 -0.0001 0.0000 0.0001 37. C 0.0000 0.8051 1.1322 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.8051 0.0000 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 1.1322 0.0266 0.0000 0.0098 0.0002 -0.0002 0.0000 0.0000 0.0000 40. C 0.0004 0.0000 0.0098 0.0000 0.7913 0.8473 0.0031 0.0198 0.0148 41. H 0.0000 0.0000 0.0002 0.7913 0.0000 0.0129 -0.0017 -0.0019 -0.0011 42. C 0.0000 0.0000 -0.0002 0.8473 0.0129 0.0000 0.7821 0.7988 0.8003 43. H 0.0000 0.0000 0.0000 0.0031 -0.0017 0.7821 0.0000 0.0066 0.0055 44. H 0.0000 0.0000 0.0000 0.0198 -0.0019 0.7988 0.0066 0.0000 0.0093 45. H 0.0000 0.0000 0.0000 0.0148 -0.0011 0.8003 0.0055 0.0093 0.0000 46. C 0.0000 0.0000 -0.0002 0.8381 0.0127 -0.0055 0.0067 -0.0037 -0.0022 47. H 0.0000 0.0000 0.0000 0.0153 -0.0012 -0.0030 0.0002 0.0002 -0.0025 48. H 0.0000 0.0000 0.0000 0.0183 -0.0017 -0.0033 0.0003 -0.0042 0.0000 49. H 0.0000 0.0000 0.0000 0.0189 -0.0002 0.0012 0.0000 0.0002 0.0001 50. C 0.0099 0.0002 0.8604 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 51. H 0.0070 -0.0009 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. C -0.0096 -0.0014 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H -0.0003 0.0003 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0002 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0015 -0.0030 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C -0.0144 -0.0005 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. H 0.0003 -0.0026 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0002 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H -0.0009 0.0002 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0000 0.0000 0.0003 -0.0007 0.0002 -0.0020 0.0000 0.0000 61. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0011 -0.0009 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 78. C 0.0001 0.0000 0.0000 0.0005 -0.0001 -0.0003 -0.0045 0.0000 0.0000 79. H 0.0000 0.0000 0.0006 -0.0012 -0.0003 -0.0009 -0.0006 0.0000 -0.0002 80. C -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0007 0.0000 -0.0008 81. H 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0034 0.0001 -0.0012 82. H -0.0001 0.0000 0.0001 0.0001 0.0000 -0.0002 -0.0008 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 84. C 0.0002 -0.0001 0.0002 0.0000 0.0000 0.0001 0.0006 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H -0.0008 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0000 0.0000 0.0000 0.0001 -0.0008 0.0002 0.0008 0.0000 0.0000 89. C 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 90. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. C 0.0000 0.0000 0.0000 -0.0001 -0.0009 0.0000 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 -0.0009 -0.0003 0.0000 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0025 -0.0043 0.0070 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 46 47 48 49 50 51 52 53 54 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0010 0.0000 0.0000 -0.0003 0.0271 0.0260 0.0045 0.0000 0.0001 2. P -0.0021 0.0007 -0.0003 0.0067 -0.0131 -0.0027 -0.0009 0.0015 0.0000 3. P 0.0008 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 4. C 0.0001 0.0000 0.0000 -0.0001 -0.0088 0.0006 -0.0047 0.0029 0.0001 5. C 0.0001 0.0000 0.0000 -0.0007 -0.0072 -0.0049 -0.0021 0.0131 -0.0001 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0022 0.0074 -0.0003 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0001 -0.0007 0.0015 -0.0005 9. C 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0020 0.0005 0.0005 -0.0005 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.0048 0.0001 0.0007 -0.0002 12. C -0.0011 -0.0001 0.0000 0.0027 0.0002 -0.0001 0.0001 0.0031 0.0000 13. H 0.0004 -0.0004 -0.0003 0.0055 0.0000 -0.0002 0.0000 -0.0002 0.0000 14. C 0.0004 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0015 0.0062 -0.0001 15. H 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0001 0.0041 0.0050 -0.0001 16. H -0.0003 -0.0001 0.0000 -0.0006 0.0000 0.0000 -0.0001 -0.0001 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0006 0.0000 18. C 0.0007 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H -0.0006 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 21. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0014 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0015 0.0000 0.0000 -0.0001 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0012 0.0043 0.0000 0.0000 -0.0001 32. C -0.0017 0.0000 0.0002 0.0007 0.0152 -0.0086 0.0021 0.0003 0.0002 33. C 0.0042 -0.0043 0.0003 -0.0032 0.0097 0.0007 -0.0003 0.0000 0.0000 34. C -0.0090 0.0011 0.0001 -0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 35. H -0.0010 -0.0025 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 36. C -0.0003 0.0000 0.0000 0.0000 0.0092 -0.0002 0.0000 0.0000 0.0000 37. C 0.0000 0.0000 0.0000 0.0000 0.0099 0.0070 -0.0096 -0.0003 0.0002 38. H 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0009 -0.0014 0.0003 0.0002 39. C -0.0002 0.0000 0.0000 0.0000 0.8604 0.0105 0.0024 -0.0018 0.0004 40. C 0.8381 0.0153 0.0183 0.0189 -0.0001 0.0000 0.0000 0.0000 0.0000 41. H 0.0127 -0.0012 -0.0017 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 42. C -0.0055 -0.0030 -0.0033 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0067 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H -0.0037 0.0002 -0.0042 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 45. H -0.0022 -0.0025 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.8018 0.8004 0.7999 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.8018 0.0000 0.0097 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.8004 0.0097 0.0000 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.7999 0.0108 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.7745 0.8395 0.0193 0.0190 51. H 0.0000 0.0000 0.0000 0.0000 0.7745 0.0000 -0.0055 -0.0042 -0.0024 52. C 0.0000 0.0000 0.0000 0.0000 0.8395 -0.0055 0.0000 0.8005 0.7995 53. H 0.0000 0.0000 0.0000 0.0000 0.0193 -0.0042 0.8005 0.0000 0.0126 54. H 0.0000 0.0000 0.0000 0.0000 0.0190 -0.0024 0.7995 0.0126 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0153 0.0019 0.8007 0.0117 0.0097 56. C 0.0000 0.0000 0.0000 0.0000 0.8430 -0.0028 -0.0041 0.0021 -0.0030 57. H 0.0000 0.0000 0.0000 0.0000 0.0153 0.0018 -0.0029 0.0002 -0.0001 58. H 0.0000 0.0000 0.0000 0.0000 0.0193 -0.0026 -0.0043 0.0002 -0.0044 59. H 0.0000 0.0000 0.0000 0.0000 0.0168 -0.0036 0.0023 0.0001 0.0001 60. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 89. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 Atom 55 56 57 58 59 60 61 62 63 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0003 0.0124 -0.0001 0.0002 0.0356 -0.0033 0.0049 -0.0002 0.0000 2. P 0.0002 0.0023 0.0002 0.0002 0.0004 0.0027 0.0000 0.0000 0.0000 3. P 0.0000 0.0004 0.0000 0.0000 -0.0002 0.7986 -0.0056 0.0157 0.0002 4. C 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0013 0.0000 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0015 0.0000 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0028 0.0000 0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 37. C 0.0015 -0.0144 0.0003 0.0002 -0.0009 0.0000 0.0000 0.0000 0.0000 38. H -0.0030 -0.0005 -0.0026 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 39. C -0.0038 0.0007 -0.0027 0.0003 -0.0026 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.0001 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0153 0.8430 0.0153 0.0193 0.0168 0.0000 0.0000 0.0000 0.0000 51. H 0.0019 -0.0028 0.0018 -0.0026 -0.0036 0.0000 0.0000 0.0000 0.0000 52. C 0.8007 -0.0041 -0.0029 -0.0043 0.0023 0.0000 0.0000 0.0000 0.0000 53. H 0.0117 0.0021 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 54. H 0.0097 -0.0030 -0.0001 -0.0044 0.0001 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 -0.0029 -0.0021 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 56. C -0.0029 0.0000 0.7992 0.7989 0.7947 0.0000 0.0000 0.0000 0.0000 57. H -0.0021 0.7992 0.0000 0.0099 0.0105 0.0000 0.0000 0.0000 0.0000 58. H 0.0001 0.7989 0.0099 0.0000 0.0099 0.0000 0.0000 0.0000 0.0000 59. H 0.0002 0.7947 0.0105 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1178 0.0234 0.0025 61. C 0.0000 0.0000 0.0000 0.0000 0.0000 1.1178 0.0000 1.1403 0.0257 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0234 1.1403 0.0000 0.8055 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.0257 0.8055 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0424 0.0260 1.1366 0.0221 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 -0.0466 0.0151 0.0028 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.0009 0.0028 0.0001 67. C 0.0000 0.0000 0.0000 0.0000 0.0000 1.1246 0.0294 -0.0455 0.0009 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.8499 0.0094 0.0004 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0062 0.0064 -0.0009 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.0019 -0.0084 -0.0013 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0020 -0.0004 0.0002 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0004 0.0002 0.0002 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0012 -0.0031 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0018 -0.0144 -0.0012 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0033 0.0008 -0.0031 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0003 0.0002 0.0002 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0029 -0.0011 0.0002 78. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.0096 0.0004 0.0000 79. H 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0131 0.0003 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 -0.0002 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0003 0.0000 0.0000 -0.0012 0.0010 -0.0003 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 -0.0010 -0.0001 0.0000 -0.0021 0.0002 0.0000 0.0000 0.0000 87. H 0.0000 -0.0003 0.0000 0.0000 -0.0007 -0.0005 0.0000 0.0000 0.0000 88. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0112 0.0000 0.0000 89. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0002 0.0000 0.0000 90. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.0025 -0.0001 0.0000 96. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0001 0.0000 0.0000 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0007 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0072 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0049 -0.0003 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0021 -0.0022 -0.0002 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0131 0.0074 -0.0001 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0003 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0004 0.0002 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0071 0.0024 -0.0042 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 64 65 66 67 68 69 70 71 72 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0001 0.0010 0.0001 -0.0077 0.0031 0.0049 0.0002 0.0000 0.0000 2. P 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 3. P 0.0013 0.0145 0.0002 -0.0055 -0.0087 0.0112 -0.0015 0.0008 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 -0.0009 0.0000 -0.0001 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C -0.0424 0.0225 0.0025 1.1246 0.0119 -0.0154 0.0028 0.0002 0.0002 61. C 0.0260 -0.0466 0.0009 0.0294 0.8499 0.0062 0.0019 -0.0020 0.0004 62. C 1.1366 0.0151 0.0028 -0.0455 0.0094 0.0064 -0.0084 -0.0004 0.0002 63. H 0.0221 0.0028 0.0001 0.0009 0.0004 -0.0009 -0.0013 0.0002 0.0002 64. C 0.0000 1.1356 0.0225 0.0249 0.0090 -0.0003 0.0000 0.0000 0.0000 65. C 1.1356 0.0000 0.8065 1.1347 0.0005 -0.0001 0.0000 0.0000 0.0000 66. H 0.0225 0.8065 0.0000 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0249 1.1347 0.0256 0.0000 0.0096 0.0003 -0.0003 0.0000 0.0000 68. C 0.0090 0.0005 0.0000 0.0096 0.0000 0.7710 0.8462 0.0199 0.0186 69. H -0.0003 -0.0001 0.0000 0.0003 0.7710 0.0000 -0.0072 -0.0047 -0.0028 70. C 0.0000 0.0000 0.0000 -0.0003 0.8462 -0.0072 0.0000 0.8006 0.7998 71. H 0.0000 0.0000 0.0000 0.0000 0.0199 -0.0047 0.8006 0.0000 0.0121 72. H 0.0000 0.0000 0.0000 0.0000 0.0186 -0.0028 0.7998 0.0121 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 0.0153 0.0019 0.8000 0.0122 0.0098 74. C 0.0000 0.0001 0.0000 -0.0002 0.8424 -0.0082 -0.0078 0.0016 -0.0032 75. H 0.0000 0.0000 0.0000 0.0000 0.0156 0.0018 -0.0026 0.0001 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0191 -0.0041 -0.0039 0.0002 -0.0041 77. H 0.0000 0.0000 0.0000 0.0000 0.0183 -0.0038 0.0007 0.0001 0.0001 78. C 0.0090 0.0092 0.0005 0.8493 -0.0001 0.0000 0.0000 0.0000 0.0000 79. H -0.0003 0.0065 -0.0008 0.0041 -0.0001 -0.0001 0.0000 0.0000 0.0000 80. C 0.0001 -0.0153 -0.0003 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 -0.0012 0.0002 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0002 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0001 0.0000 -0.0026 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 84. C -0.0001 -0.0089 -0.0012 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0005 -0.0029 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0002 0.0001 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 -0.0005 0.0002 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 88. C 0.0000 -0.0001 0.0000 0.0008 -0.0129 -0.0127 -0.0038 0.0050 -0.0002 89. C 0.0000 0.0000 0.0000 0.0000 -0.0009 -0.0047 0.0000 0.0013 -0.0002 90. C 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0007 0.0005 0.0005 -0.0002 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0008 -0.0001 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 0.0046 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0000 95. C 0.0000 0.0000 0.0000 0.0008 -0.0046 -0.0021 0.0002 0.0108 -0.0001 96. C 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0030 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0006 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0004 0.0004 0.0000 -0.0003 103. H 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0004 -0.0001 0.0000 -0.0001 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0027 0.0055 -0.0002 0.0000 -0.0006 106. C 0.0005 -0.0004 0.0000 -0.0032 0.0002 0.0000 0.0000 0.0021 0.0000 107. H -0.0001 -0.0020 0.0000 -0.0048 -0.0001 -0.0002 0.0000 -0.0001 0.0000 108. C -0.0007 0.0005 0.0000 0.0001 0.0001 0.0000 0.0015 0.0041 -0.0001 109. H 0.0015 0.0005 0.0000 0.0007 0.0031 -0.0002 0.0062 0.0050 -0.0001 110. H -0.0005 -0.0005 0.0000 -0.0002 0.0000 0.0000 -0.0001 -0.0001 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0004 0.0000 112. C 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.7855 0.0022 -0.0042 0.0069 -0.0004 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 73 74 75 76 77 78 79 80 81 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0182 0.0365 0.0013 0.0000 2. P 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0024 0.0000 0.0000 3. P 0.0005 0.0003 0.0003 -0.0002 0.0036 -0.0106 0.0057 -0.0001 0.0003 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0013 0.0001 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0001 -0.0005 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 -0.0015 0.0002 -0.0004 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0007 -0.0001 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0005 0.0004 -0.0001 37. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0012 0.0000 0.0002 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 -0.0009 -0.0002 -0.0002 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0006 0.0007 0.0034 44. H 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0008 -0.0012 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0006 -0.0001 0.0002 -0.0002 0.0133 -0.0131 0.0030 -0.0002 61. C -0.0038 0.0018 -0.0033 0.0003 -0.0029 0.0096 0.0003 -0.0002 0.0001 62. C 0.0012 -0.0144 0.0008 0.0002 -0.0011 0.0004 0.0000 0.0000 0.0000 63. H -0.0031 -0.0012 -0.0031 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 -0.0003 0.0001 0.0000 65. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0092 0.0065 -0.0153 -0.0012 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0008 -0.0003 0.0002 67. C 0.0000 -0.0002 0.0000 0.0000 0.0000 0.8493 0.0041 -0.0020 -0.0023 68. C 0.0153 0.8424 0.0156 0.0191 0.0183 -0.0001 -0.0001 0.0000 0.0000 69. H 0.0019 -0.0082 0.0018 -0.0041 -0.0038 0.0000 -0.0001 0.0000 0.0000 70. C 0.8000 -0.0078 -0.0026 -0.0039 0.0007 0.0000 0.0000 0.0000 0.0000 71. H 0.0122 0.0016 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 72. H 0.0098 -0.0032 0.0000 -0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 -0.0025 -0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 74. C -0.0025 0.0000 0.8000 0.7995 0.8005 0.0000 0.0000 0.0000 0.0000 75. H -0.0019 0.8000 0.0000 0.0098 0.0100 0.0000 0.0000 0.0000 0.0000 76. H 0.0001 0.7995 0.0098 0.0000 0.0099 0.0000 0.0000 0.0000 0.0000 77. H 0.0001 0.8005 0.0100 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7708 0.8447 0.0182 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.7708 0.0000 -0.0076 -0.0040 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.8447 -0.0076 0.0000 0.7996 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 -0.0040 0.7996 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0038 0.7988 0.0105 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.0020 0.7998 0.0096 84. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.8448 -0.0028 -0.0073 0.0010 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0015 -0.0035 0.0001 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 -0.0027 -0.0029 0.0001 87. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0045 0.0025 0.0001 88. C 0.0000 0.0002 0.0000 0.0000 0.0000 0.0006 0.0005 0.0000 0.0000 89. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C -0.0002 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 96. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0007 0.0000 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 -0.0001 0.0000 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0001 0.0000 108. C -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 Atom 82 83 84 85 86 87 88 89 90 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0005 0.0003 0.0258 -0.0003 0.0046 0.0323 0.1263 0.0238 -0.0004 2. P 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0004 -0.0048 -0.0043 -0.0006 3. P 0.0000 0.0002 -0.0007 0.0005 0.0000 0.0029 0.8178 -0.0084 0.0156 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0008 -0.0009 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0001 -0.0015 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0005 0.0002 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0003 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0002 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 32. C 0.0002 0.0000 0.0002 0.0000 0.0001 0.0001 -0.0002 0.0001 0.0000 33. C 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 34. C 0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0002 0.0000 0.0001 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 37. C -0.0001 0.0000 0.0002 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 39. C 0.0001 0.0000 0.0002 0.0000 -0.0003 0.0001 0.0000 0.0000 0.0000 40. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0000 42. C -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 43. H -0.0008 -0.0001 0.0006 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0003 0.0000 -0.0010 -0.0003 0.0000 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 -0.0012 0.0000 -0.0021 -0.0007 0.0000 0.0000 0.0000 60. C 0.0002 0.0000 0.0010 0.0000 0.0002 -0.0005 -0.0367 0.0016 -0.0001 61. C 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0112 0.0002 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0002 0.0000 -0.0089 0.0005 0.0002 -0.0005 -0.0001 0.0000 0.0000 66. H 0.0002 -0.0026 -0.0012 -0.0029 0.0001 0.0002 0.0000 0.0000 0.0000 67. C 0.0005 -0.0025 0.0019 -0.0038 0.0006 -0.0026 0.0008 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0129 -0.0009 -0.0001 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0047 -0.0007 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0005 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.0013 0.0005 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0002 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0201 0.0156 0.8448 0.0166 0.0181 0.0171 0.0006 0.0000 0.0000 79. H -0.0038 0.0020 -0.0028 0.0015 -0.0027 -0.0045 0.0005 0.0000 0.0000 80. C 0.7988 0.7998 -0.0073 -0.0035 -0.0029 0.0025 0.0000 0.0000 0.0000 81. H 0.0105 0.0096 0.0010 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 82. H 0.0000 0.0093 -0.0028 0.0001 -0.0035 0.0002 0.0000 0.0000 0.0000 83. H 0.0093 0.0000 -0.0028 -0.0025 0.0001 0.0002 0.0000 0.0000 0.0000 84. C -0.0028 -0.0028 0.0000 0.7976 0.7971 0.7956 0.0001 0.0000 0.0000 85. H 0.0001 -0.0025 0.7976 0.0000 0.0091 0.0108 0.0000 0.0000 0.0000 86. H -0.0035 0.0001 0.7971 0.0091 0.0000 0.0100 0.0000 0.0000 0.0000 87. H 0.0002 0.0002 0.7956 0.0108 0.0100 0.0000 -0.0001 0.0000 0.0000 88. C 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.1057 0.0228 89. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1057 0.0000 1.1475 90. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 1.1475 0.0000 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0270 0.8050 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0393 0.0294 1.1286 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0223 -0.0450 0.0157 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.0008 0.0029 95. C 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0007 1.1176 0.0204 -0.0433 96. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.8533 0.0092 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0152 0.0031 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0022 -0.0150 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0071 -0.0008 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0004 0.0002 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0002 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0042 -0.0090 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0011 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0003 0.0001 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0032 -0.0006 106. C 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0012 0.0152 0.0097 0.0005 107. H 0.0000 0.0000 0.0015 -0.0003 0.0000 0.0043 -0.0086 0.0007 0.0000 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0003 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 110. H 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0013 -0.0001 0.0000 0.0015 0.0028 -0.0002 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 -0.0013 -0.0001 0.0000 -0.0024 0.0002 0.0000 0.0000 115. H 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0071 0.0019 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 91 92 93 94 95 96 97 98 99 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 -0.0048 0.0060 0.0003 0.0567 0.0006 0.0067 -0.0013 -0.0012 2. P 0.0000 0.0000 0.0001 0.0000 -0.0014 -0.0099 0.0221 -0.0011 -0.0001 3. P 0.0001 0.0017 0.0149 0.0001 -0.0117 -0.0025 0.0508 0.0007 -0.0001 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0007 0.0002 -0.0020 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0011 -0.0009 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 22. C 0.0002 0.0001 0.0001 0.0000 0.0000 0.0005 -0.0001 -0.0003 -0.0045 23. H 0.0000 -0.0005 0.0000 0.0000 0.0006 -0.0012 -0.0003 -0.0009 -0.0006 24. C -0.0007 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0007 25. H -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0034 26. H -0.0003 0.0002 -0.0001 0.0000 0.0001 0.0001 0.0000 -0.0002 -0.0008 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28. C 0.0000 0.0001 0.0002 -0.0001 0.0002 0.0000 0.0000 0.0001 0.0006 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 -0.0005 -0.0008 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0008 0.0002 0.0008 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0009 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 -0.0003 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0008 -0.0015 0.0000 0.0000 61. C 0.0000 0.0000 -0.0002 0.0000 -0.0025 0.0000 0.0001 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0001 0.0000 0.0000 68. C 0.0000 0.0001 0.0000 0.0000 -0.0046 0.0008 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 -0.0002 0.0000 -0.0021 -0.0030 -0.0006 0.0002 0.0000 70. C 0.0000 0.0002 0.0001 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 71. H 0.0000 0.0008 0.0046 -0.0001 0.0108 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 73. H 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 88. C 0.0026 -0.0393 0.0223 0.0025 1.1176 0.0122 -0.0009 0.0042 0.0001 89. C 0.0270 0.0294 -0.0450 0.0008 0.0204 0.8533 0.0152 -0.0022 -0.0071 90. C 0.8050 1.1286 0.0157 0.0029 -0.0433 0.0092 0.0031 -0.0150 -0.0008 91. H 0.0000 0.0218 0.0028 0.0001 0.0008 -0.0001 -0.0005 0.0005 0.0006 92. C 0.0218 0.0000 1.1438 0.0223 0.0295 0.0091 0.0000 0.0002 -0.0001 93. C 0.0028 1.1438 0.0000 0.8051 1.1322 0.0004 0.0000 0.0000 0.0000 94. H 0.0001 0.0223 0.8051 0.0000 0.0266 0.0000 0.0000 0.0000 0.0000 95. C 0.0008 0.0295 1.1322 0.0266 0.0000 0.0098 0.0002 -0.0002 0.0000 96. C -0.0001 0.0091 0.0004 0.0000 0.0098 0.0000 0.7913 0.8473 0.0031 97. H -0.0005 0.0000 0.0000 0.0000 0.0002 0.7913 0.0000 0.0129 -0.0017 98. C 0.0005 0.0002 0.0000 0.0000 -0.0002 0.8473 0.0129 0.0000 0.7821 99. H 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0031 -0.0017 0.7821 0.0000 100. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0198 -0.0019 0.7988 0.0066 101. H -0.0022 0.0001 0.0000 0.0000 0.0000 0.0148 -0.0011 0.8003 0.0055 102. C -0.0010 -0.0003 0.0000 0.0000 -0.0002 0.8381 0.0127 -0.0055 0.0067 103. H -0.0025 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0012 -0.0030 0.0002 104. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0183 -0.0017 -0.0033 0.0003 105. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0189 -0.0002 0.0012 0.0000 106. C 0.0000 0.0092 0.0099 0.0002 0.8604 -0.0001 0.0000 0.0000 0.0000 107. H 0.0000 -0.0002 0.0070 -0.0009 0.0105 0.0000 0.0000 0.0000 0.0000 108. C 0.0000 0.0000 -0.0096 -0.0014 0.0024 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 -0.0003 0.0003 -0.0018 0.0000 0.0000 0.0000 0.0000 110. H 0.0000 0.0000 0.0002 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0015 -0.0030 -0.0038 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0001 -0.0144 -0.0005 0.0007 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0003 -0.0026 -0.0027 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0002 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 -0.0001 -0.0009 0.0002 -0.0026 0.0000 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H -0.0043 0.7850 0.0025 -0.0043 0.0070 -0.0004 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 100 101 102 103 104 105 106 107 108 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0002 0.0001 0.0010 0.0000 0.0000 -0.0003 0.0271 0.0260 0.0045 2. P 0.0013 0.0001 0.0008 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 3. P 0.0000 0.0003 -0.0021 0.0007 -0.0003 0.0067 -0.0131 -0.0027 -0.0009 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 24. C 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0001 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. C 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.0088 0.0006 -0.0047 61. C 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0007 -0.0072 -0.0049 -0.0021 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0022 63. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0001 -0.0007 65. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0020 0.0005 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.0048 0.0001 68. C 0.0000 0.0000 -0.0011 -0.0001 0.0000 0.0027 0.0002 -0.0001 0.0001 69. H 0.0000 0.0000 0.0004 -0.0004 -0.0003 0.0055 0.0000 -0.0002 0.0000 70. C 0.0000 0.0000 0.0004 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0015 71. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0001 0.0041 72. H 0.0000 0.0000 -0.0003 -0.0001 0.0000 -0.0006 0.0000 0.0000 -0.0001 73. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 74. C 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0014 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0015 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0043 0.0000 88. C 0.0002 0.0000 -0.0017 0.0000 0.0002 0.0007 0.0152 -0.0086 0.0021 89. C 0.0004 -0.0021 0.0042 -0.0043 0.0003 -0.0032 0.0097 0.0007 -0.0003 90. C 0.0002 0.0002 -0.0090 0.0011 0.0001 -0.0006 0.0005 0.0000 0.0000 91. H 0.0002 -0.0022 -0.0010 -0.0025 0.0001 0.0001 0.0000 0.0000 0.0000 92. C 0.0000 0.0001 -0.0003 0.0000 0.0000 0.0000 0.0092 -0.0002 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.0070 -0.0096 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0009 -0.0014 95. C 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.8604 0.0105 0.0024 96. C 0.0198 0.0148 0.8381 0.0153 0.0183 0.0189 -0.0001 0.0000 0.0000 97. H -0.0019 -0.0011 0.0127 -0.0012 -0.0017 -0.0002 0.0000 0.0000 0.0000 98. C 0.7988 0.8003 -0.0055 -0.0030 -0.0033 0.0012 0.0000 0.0000 0.0000 99. H 0.0066 0.0055 0.0067 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0093 -0.0037 0.0002 -0.0042 0.0002 0.0000 0.0000 0.0000 101. H 0.0093 0.0000 -0.0022 -0.0025 0.0000 0.0001 0.0000 0.0000 0.0000 102. C -0.0037 -0.0022 0.0000 0.8018 0.8004 0.7999 0.0000 0.0000 0.0000 103. H 0.0002 -0.0025 0.8018 0.0000 0.0097 0.0108 0.0000 0.0000 0.0000 104. H -0.0042 0.0000 0.8004 0.0097 0.0000 0.0102 0.0000 0.0000 0.0000 105. H 0.0002 0.0001 0.7999 0.0108 0.0102 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7745 0.8395 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7745 0.0000 -0.0055 108. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8395 -0.0055 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 -0.0042 0.8005 110. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 -0.0024 0.7995 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0019 0.8007 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8430 -0.0028 -0.0041 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 0.0018 -0.0029 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 -0.0026 -0.0043 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 -0.0036 0.0023 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 109 110 111 112 113 114 115 116 117 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.0001 0.0003 0.0124 -0.0001 0.0002 0.0356 0.0000 0.0001 2. P 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0002 0.0002 0.0000 3. P 0.0015 0.0000 0.0002 0.0023 0.0002 0.0002 0.0004 0.0000 0.0002 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7855 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 23. H 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0012 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 -0.0010 -0.0001 0.0000 -0.0021 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0007 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 53. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 57. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 60. C 0.0029 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 61. C 0.0131 -0.0001 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 62. C 0.0074 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0015 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. C 0.0005 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. C 0.0007 -0.0002 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 68. C 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0062 -0.0001 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. H 0.0050 -0.0001 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. H -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. C 0.0000 -0.0001 0.0000 0.0013 0.0000 -0.0013 -0.0001 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. H 0.0000 -0.0001 0.0000 0.0015 0.0000 -0.0024 0.0000 0.0000 0.0000 88. C 0.0003 0.0002 0.0000 0.0028 0.0000 0.0002 -0.0005 0.0000 -0.0001 89. C 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0071 90. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 91. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 92. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.7850 93. C -0.0003 0.0002 0.0015 -0.0144 0.0003 0.0002 -0.0009 0.0000 0.0025 94. H 0.0003 0.0002 -0.0030 -0.0005 -0.0026 0.0002 0.0002 0.0000 -0.0043 95. C -0.0018 0.0004 -0.0038 0.0007 -0.0027 0.0003 -0.0026 0.0000 0.0070 96. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 97. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0193 0.0190 0.0154 0.8430 0.0153 0.0193 0.0168 0.0000 -0.0004 107. H -0.0042 -0.0024 0.0019 -0.0028 0.0018 -0.0026 -0.0036 0.0000 0.0000 108. C 0.8005 0.7995 0.8007 -0.0041 -0.0029 -0.0043 0.0023 0.0000 0.0000 109. H 0.0000 0.0126 0.0117 0.0021 0.0002 0.0002 0.0001 0.0000 0.0000 110. H 0.0126 0.0000 0.0097 -0.0030 -0.0001 -0.0044 0.0001 0.0000 0.0000 111. H 0.0117 0.0097 0.0000 -0.0029 -0.0021 0.0001 0.0002 0.0000 0.0000 112. C 0.0021 -0.0030 -0.0029 0.0000 0.7992 0.7989 0.7947 0.0000 0.0000 113. H 0.0002 -0.0001 -0.0021 0.7992 0.0000 0.0099 0.0105 0.0000 0.0000 114. H 0.0002 -0.0044 0.0001 0.7989 0.0099 0.0000 0.0099 0.0000 0.0000 115. H 0.0001 0.0001 0.0002 0.7947 0.0105 0.0099 0.0000 0.0000 0.0000 116. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 118 119 ---- ------ ------ 1. Sn 0.0000 0.0001 2. P 0.0000 0.0002 3. P 0.0002 0.0000 4. C 0.0000 0.0000 5. C 0.0000 0.0000 6. C 0.0000 0.0000 7. H 0.0000 0.0000 8. C 0.0000 0.0000 9. C 0.0000 0.0000 10. H 0.0000 0.0000 11. C 0.0000 0.0000 12. C 0.0000 0.0000 13. H 0.0000 0.0000 14. C 0.0000 0.0000 15. H 0.0000 0.0000 16. H 0.0000 0.0000 17. H 0.0000 0.0000 18. C 0.0000 0.0000 19. H 0.0000 0.0000 20. H 0.0000 0.0000 21. H 0.0000 0.0000 22. C 0.0000 0.0000 23. H 0.0000 0.0000 24. C 0.0000 0.0000 25. H 0.0000 0.0000 26. H 0.0000 0.0000 27. H 0.0000 0.0000 28. C 0.0000 0.0000 29. H 0.0000 0.0000 30. H 0.0000 0.0000 31. H 0.0000 0.0000 32. C 0.0000 -0.0001 33. C 0.0000 0.0071 34. C 0.0000 0.0019 35. H 0.0000 -0.0043 36. C 0.0000 0.7850 37. C 0.0000 0.0025 38. H 0.0000 -0.0043 39. C 0.0000 0.0070 40. C 0.0000 -0.0004 41. H 0.0000 0.0000 42. C 0.0000 0.0000 43. H 0.0000 0.0000 44. H 0.0000 0.0000 45. H 0.0000 0.0000 46. C 0.0000 0.0000 47. H 0.0000 0.0000 48. H 0.0000 0.0000 49. H 0.0000 0.0000 50. C 0.0000 -0.0004 51. H 0.0000 0.0000 52. C 0.0000 0.0000 53. H 0.0000 0.0000 54. H 0.0000 0.0000 55. H 0.0000 0.0000 56. C 0.0000 0.0000 57. H 0.0000 0.0000 58. H 0.0000 0.0000 59. H 0.0000 0.0000 60. C -0.0001 0.0000 61. C 0.0071 0.0000 62. C 0.0024 0.0000 63. H -0.0042 0.0000 64. C 0.7855 0.0000 65. C 0.0022 0.0000 66. H -0.0042 0.0000 67. C 0.0069 0.0000 68. C -0.0004 0.0000 69. H 0.0000 0.0000 70. C 0.0000 0.0000 71. H 0.0000 0.0000 72. H 0.0000 0.0000 73. H 0.0000 0.0000 74. C 0.0000 0.0000 75. H 0.0000 0.0000 76. H 0.0000 0.0000 77. H 0.0000 0.0000 78. C -0.0003 0.0000 79. H 0.0000 0.0000 80. C 0.0000 0.0005 81. H 0.0000 0.0000 82. H 0.0000 0.0005 83. H 0.0000 0.0000 84. C 0.0000 0.0000 85. H 0.0000 0.0000 86. H 0.0000 0.0000 87. H 0.0000 0.0000 88. C 0.0000 0.0000 89. C 0.0000 0.0000 90. C 0.0000 0.0000 91. H 0.0000 0.0000 92. C 0.0000 0.0000 93. C 0.0000 0.0000 94. H 0.0000 0.0000 95. C 0.0000 0.0000 96. C 0.0000 0.0000 97. H 0.0000 0.0000 98. C 0.0000 0.0000 99. H 0.0000 0.0000 100. H 0.0000 0.0000 101. H 0.0000 0.0000 102. C 0.0000 0.0000 103. H 0.0000 0.0000 104. H 0.0000 0.0000 105. H 0.0000 0.0000 106. C 0.0000 0.0000 107. H 0.0000 0.0000 108. C 0.0001 0.0000 109. H 0.0000 0.0000 110. H 0.0000 0.0000 111. H 0.0000 0.0000 112. C 0.0000 0.0000 113. H 0.0000 0.0000 114. H 0.0000 0.0000 115. H 0.0000 0.0000 116. H 0.0000 0.0000 117. H 0.0000 0.0000 118. H 0.0000 0.0000 119. H 0.0000 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Sn 2.0343 2. P 2.3012 3. P 2.3012 4. C 2.9946 5. C 3.1424 6. C 3.0945 7. H 0.8470 8. C 3.1302 9. C 3.0775 10. H 0.8503 11. C 3.1358 12. C 3.4379 13. H 0.7369 14. C 3.2232 15. H 0.8743 16. H 0.8292 17. H 0.8280 18. C 3.2100 19. H 0.8274 20. H 0.8243 21. H 0.8352 22. C 3.4601 23. H 0.7796 24. C 3.2102 25. H 0.8338 26. H 0.8305 27. H 0.8264 28. C 3.2400 29. H 0.8236 30. H 0.8263 31. H 0.8662 32. C 3.1286 33. C 3.1645 34. C 3.0824 35. H 0.8504 36. C 3.1367 37. C 3.0983 38. H 0.8490 39. C 3.1997 40. C 3.4463 41. H 0.9008 42. C 3.2164 43. H 0.7903 44. H 0.8269 45. H 0.8185 46. C 3.2395 47. H 0.8256 48. H 0.8296 49. H 0.8489 50. C 3.4657 51. H 0.7813 52. C 3.2176 53. H 0.8818 54. H 0.8305 55. H 0.8283 56. C 3.2313 57. H 0.8267 58. H 0.8244 59. H 0.8585 60. C 2.9946 61. C 3.1424 62. C 3.0945 63. H 0.8470 64. C 3.1302 65. C 3.0775 66. H 0.8503 67. C 3.1358 68. C 3.4379 69. H 0.7369 70. C 3.2232 71. H 0.8744 72. H 0.8292 73. H 0.8280 74. C 3.2100 75. H 0.8274 76. H 0.8243 77. H 0.8352 78. C 3.4601 79. H 0.7796 80. C 3.2102 81. H 0.8339 82. H 0.8305 83. H 0.8264 84. C 3.2400 85. H 0.8236 86. H 0.8263 87. H 0.8662 88. C 3.1286 89. C 3.1645 90. C 3.0824 91. H 0.8504 92. C 3.1367 93. C 3.0983 94. H 0.8490 95. C 3.1997 96. C 3.4463 97. H 0.9007 98. C 3.2164 99. H 0.7904 100. H 0.8269 101. H 0.8185 102. C 3.2395 103. H 0.8256 104. H 0.8296 105. H 0.8489 106. C 3.4657 107. H 0.7813 108. C 3.2177 109. H 0.8818 110. H 0.8305 111. H 0.8283 112. C 3.2313 113. H 0.8267 114. H 0.8244 115. H 0.8585 116. H 0.7953 117. H 0.7953 118. H 0.7953 119. H 0.7953 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 -0.9062 0.4069 0.0048 0.0865 0.0319 0.0288 -0.1007 -0.0050 2. P -0.9062 0.0000 -0.1212 0.2054 -0.0229 -0.0951 -0.0085 0.1267 -0.1248 3. P 0.4069 -0.1212 0.0000 0.0088 -0.0009 -0.0019 0.0019 0.0049 0.0044 4. C 0.0048 0.2054 0.0088 0.0000 1.0298 0.0478 0.0930 -0.5102 -0.0505 5. C 0.0865 -0.0229 -0.0009 1.0298 0.0000 0.8923 0.0788 0.1483 -0.4723 6. C 0.0319 -0.0951 -0.0019 0.0478 0.8923 0.0000 1.1831 1.6576 0.0863 7. H 0.0288 -0.0085 0.0019 0.0930 0.0788 1.1831 0.0000 0.0086 0.0852 8. C -0.1007 0.1267 0.0049 -0.5102 0.1483 1.6576 0.0086 0.0000 1.2024 9. C -0.0050 -0.1248 0.0044 -0.0505 -0.4723 0.0863 0.0852 1.2024 0.0000 10. H -0.0021 -0.0176 -0.0011 0.0516 -0.0004 0.0464 -0.0108 -0.0351 0.6891 11. C 0.0755 0.0248 -0.0044 1.5945 0.0185 -0.5008 0.0124 -0.0154 0.8926 12. C -0.0928 0.0489 0.0013 0.0232 0.8769 -0.0076 0.0053 -0.0064 0.0315 13. H 0.1494 0.0609 0.0087 -0.0491 -0.0014 -0.0411 0.0037 0.0080 0.0087 14. C 0.0408 0.0417 0.0046 0.1758 0.0149 0.0455 -0.0085 0.0276 -0.0807 15. H -0.0120 0.0102 0.0021 0.0221 0.0304 0.0209 0.0067 -0.0073 -0.0074 16. H -0.0072 0.0056 0.0013 -0.0406 0.0397 -0.0200 0.0006 -0.0071 0.0286 17. H 0.0379 -0.0013 0.0006 0.0191 0.0092 -0.0149 -0.0026 0.0137 -0.0069 18. C 0.0471 -0.0196 -0.0065 0.0127 -0.1108 0.0643 -0.0292 -0.0222 -0.0865 19. H 0.0272 0.0040 0.0012 -0.0099 -0.0086 0.0010 0.0007 -0.0183 0.0023 20. H 0.0002 -0.0099 0.0006 0.0259 -0.0154 0.0443 0.0009 0.0237 -0.0264 21. H -0.0146 0.0288 -0.0025 -0.0086 0.0094 -0.0107 0.0039 0.0050 0.0070 22. C -0.0862 0.0180 0.0063 0.0611 -0.0495 0.0176 0.0147 -0.0484 -0.0203 23. H 0.0609 0.0654 0.0000 -0.0198 -0.0252 0.0198 0.0025 0.0330 -0.0660 24. C 0.0191 0.0122 -0.0088 0.0170 0.0005 -0.0423 0.0040 -0.0167 0.0645 25. H 0.0089 0.0053 0.0019 -0.0052 0.0107 0.0055 -0.0004 -0.0002 -0.0096 26. H 0.0152 -0.0155 0.0018 0.0207 -0.0122 -0.0242 -0.0019 0.0138 0.0404 27. H 0.0012 0.0075 -0.0026 -0.0061 0.0080 0.0037 0.0031 -0.0100 -0.0038 28. C -0.0144 -0.0053 -0.0177 0.2653 -0.0033 -0.1278 0.0018 0.0042 0.1459 29. H 0.0073 -0.0025 0.0090 0.0167 -0.0147 -0.0059 0.0006 0.0185 -0.0148 30. H 0.0105 -0.0055 -0.0009 -0.0429 0.0062 0.0306 0.0005 -0.0097 -0.0319 31. H 0.0757 -0.0144 0.0198 0.0365 0.0002 -0.0116 -0.0007 -0.0084 0.0162 32. C -0.1985 -0.4279 0.0198 -0.1312 0.0346 0.0276 -0.0034 -0.0904 -0.0007 33. C 0.3720 -0.2914 0.0334 0.0220 0.0479 0.0057 0.0023 -0.0489 0.0011 34. C -0.0197 -0.1655 -0.0242 0.0158 0.0232 0.0000 0.0030 -0.0287 0.0023 35. H 0.0165 -0.0008 -0.0027 -0.0030 -0.0043 -0.0005 -0.0004 0.0059 0.0001 36. C -0.3008 0.1883 -0.0087 -0.0327 -0.0463 -0.0142 -0.0065 0.0806 -0.0022 37. C 0.0660 -0.1656 0.0050 0.0206 0.0462 -0.0077 -0.0017 -0.0416 0.0001 38. H 0.0027 0.0322 0.0018 0.0031 -0.0072 0.0009 0.0002 0.0092 -0.0004 39. C 0.2872 -0.1256 -0.0019 0.0302 -0.0536 0.0248 0.0081 -0.0424 -0.0021 40. C -0.0209 -0.0979 -0.0868 -0.0215 0.0267 0.0016 -0.0024 -0.0295 -0.0027 41. H 0.0067 -0.0010 0.0761 0.0134 0.0008 0.0028 0.0013 -0.0082 0.0028 42. C 0.0145 0.0410 0.0791 0.0224 -0.0076 -0.0007 0.0007 0.0102 -0.0004 43. H 0.0074 0.0096 -0.0275 0.0032 -0.0002 -0.0007 0.0008 0.0023 0.0006 44. H -0.0135 0.0215 0.0138 0.0011 -0.0050 -0.0001 -0.0001 0.0065 -0.0003 45. H 0.0106 -0.0326 0.0354 -0.0063 0.0073 0.0008 -0.0008 -0.0090 0.0004 46. C 0.0740 -0.0549 -0.0075 0.0098 0.0103 0.0097 -0.0013 -0.0176 -0.0015 47. H -0.0086 -0.0139 -0.0148 -0.0042 0.0011 0.0010 -0.0007 -0.0029 -0.0004 48. H 0.0151 0.0016 0.0046 0.0035 0.0014 0.0002 0.0011 -0.0005 -0.0004 49. H -0.0032 0.0218 0.0103 0.0030 -0.0020 -0.0060 -0.0001 0.0014 0.0028 50. C -0.0477 0.0511 -0.0159 -0.0573 -0.0377 -0.0119 0.0065 -0.0246 0.0349 51. H 0.0167 0.0230 0.0146 -0.0737 0.0308 0.0131 0.0004 -0.0085 0.0157 52. C 0.0439 -0.0266 -0.0084 0.0666 0.0103 0.0470 -0.0036 0.0438 -0.0633 53. H 0.0101 0.0074 0.0045 0.0139 -0.0508 -0.0406 0.0015 0.0056 -0.0003 54. H 0.0191 -0.0119 0.0020 -0.0041 0.0087 0.0054 0.0011 -0.0036 0.0078 55. H -0.0092 0.0094 -0.0025 -0.0070 0.0096 -0.0049 0.0001 -0.0113 0.0052 56. C 0.0999 -0.0399 0.0090 0.0185 -0.0310 0.0074 -0.0024 0.0462 -0.0053 57. H 0.0204 0.0077 0.0066 0.0022 0.0109 0.0009 -0.0003 -0.0115 0.0038 58. H 0.0022 0.0091 0.0043 -0.0024 -0.0104 0.0020 -0.0004 0.0113 -0.0008 59. H -0.0415 0.0035 0.0304 -0.0009 -0.0090 0.0003 0.0012 0.0000 -0.0006 60. C 0.0888 0.0077 -1.4250 0.0225 -0.0066 0.0033 0.0073 -0.0041 0.0091 61. C -0.0061 -0.0050 -0.2115 -0.0043 0.0008 0.0010 -0.0009 0.0008 -0.0009 62. C 0.0150 -0.0025 -0.2541 0.0080 -0.0021 0.0011 0.0021 -0.0017 0.0020 63. H 0.0025 -0.0009 0.0258 -0.0020 0.0004 -0.0001 -0.0005 0.0003 -0.0006 64. C 0.0080 0.0025 0.0007 0.0011 -0.0008 -0.0003 0.0003 0.0008 0.0005 65. C -0.0309 0.0022 -0.2615 0.0018 -0.0004 0.0013 0.0007 -0.0009 0.0006 66. H -0.0040 -0.0027 0.0233 -0.0007 0.0009 -0.0001 -0.0001 -0.0004 -0.0001 67. C -0.0027 0.0144 -0.1436 -0.0007 -0.0008 -0.0012 0.0003 0.0021 0.0005 68. C -0.0079 -0.0213 -0.1383 -0.0061 0.0019 0.0027 -0.0006 -0.0032 -0.0006 69. H -0.0029 0.0055 0.0438 -0.0011 -0.0013 0.0012 -0.0007 0.0020 -0.0014 70. C 0.0077 -0.0012 -0.0041 -0.0004 -0.0001 -0.0006 0.0000 -0.0001 0.0000 71. H 0.0077 0.0001 0.0008 0.0009 -0.0002 -0.0001 0.0001 0.0001 0.0004 72. H 0.0006 0.0010 0.0262 0.0000 -0.0003 -0.0001 0.0000 0.0003 0.0000 73. H -0.0052 -0.0029 -0.0325 -0.0010 0.0001 0.0006 -0.0001 -0.0003 -0.0004 74. C -0.0020 0.0020 0.0100 0.0015 0.0007 -0.0003 0.0000 0.0006 0.0001 75. H 0.0038 -0.0019 -0.0094 -0.0007 -0.0001 0.0002 -0.0001 -0.0003 0.0000 76. H 0.0002 -0.0002 -0.0033 -0.0003 0.0000 0.0001 0.0000 0.0002 -0.0002 77. H 0.0023 0.0013 0.0096 0.0022 0.0007 -0.0003 0.0001 0.0003 0.0002 78. C -0.1466 -0.0369 -0.1765 -0.0044 0.0064 0.0036 0.0025 -0.0095 0.0048 79. H -0.0891 0.0328 -0.0209 -0.0038 -0.0016 -0.0002 -0.0008 0.0065 -0.0044 80. C 0.0138 0.0102 0.0380 -0.0002 -0.0018 -0.0016 -0.0003 0.0029 -0.0003 81. H 0.0026 0.0061 -0.0013 -0.0002 -0.0010 -0.0004 -0.0001 0.0013 -0.0001 82. H -0.0047 0.0041 -0.0063 -0.0007 0.0000 -0.0003 -0.0002 0.0011 -0.0003 83. H -0.0187 -0.0055 -0.0140 0.0002 0.0011 0.0006 0.0004 -0.0017 0.0005 84. C -0.2291 -0.0050 -0.0238 -0.0100 0.0049 0.0040 0.0016 0.0018 -0.0013 85. H 0.0273 0.0205 -0.0353 0.0022 -0.0038 -0.0014 -0.0004 0.0035 0.0003 86. H -0.0311 -0.0010 0.0293 -0.0022 0.0016 -0.0004 -0.0002 -0.0003 0.0000 87. H -0.1309 0.0273 -0.0043 -0.0049 0.0021 -0.0010 -0.0004 0.0002 0.0012 88. C 0.0981 -0.0397 0.1901 0.0023 0.0009 -0.0003 -0.0003 -0.0030 0.0020 89. C 0.0690 -0.0022 0.0189 0.0074 -0.0008 -0.0021 0.0013 -0.0030 0.0033 90. C -0.0052 0.0135 0.0331 -0.0036 -0.0005 0.0036 0.0001 0.0026 -0.0050 91. H -0.0006 -0.0004 -0.0040 -0.0020 0.0005 0.0011 0.0000 0.0000 -0.0017 92. C -0.0240 -0.0007 -0.0376 0.0004 -0.0018 -0.0013 -0.0001 -0.0003 0.0031 93. C 0.0001 -0.0092 0.0109 -0.0006 0.0005 -0.0001 0.0003 -0.0018 0.0001 94. H -0.0016 -0.0023 -0.0072 0.0002 0.0002 -0.0007 0.0000 -0.0002 0.0008 95. C 0.0543 -0.0199 0.2898 0.0005 0.0005 -0.0020 0.0002 -0.0019 0.0039 96. C -0.0017 0.0233 -0.1211 0.0051 0.0044 -0.0041 -0.0001 -0.0005 0.0059 97. H 0.0088 0.0218 0.2329 0.0096 -0.0017 0.0008 0.0010 -0.0034 0.0007 98. C 0.0389 -0.0499 0.0322 0.0019 0.0066 -0.0034 0.0005 -0.0171 0.0055 99. H -0.0262 0.0080 0.0063 0.0041 -0.0076 -0.0035 0.0009 -0.0011 -0.0032 100. H 0.0011 0.0318 0.0099 -0.0029 -0.0052 -0.0010 0.0001 0.0006 0.0008 101. H -0.0053 0.0027 0.0059 0.0043 0.0029 -0.0021 -0.0003 -0.0016 0.0000 102. C 0.0014 0.0035 0.0395 -0.0010 -0.0020 0.0005 0.0003 -0.0005 -0.0009 103. H -0.0002 -0.0096 0.0256 -0.0044 0.0021 0.0013 -0.0003 -0.0027 -0.0001 104. H -0.0055 0.0043 0.0002 0.0003 -0.0016 0.0004 0.0001 0.0020 -0.0001 105. H 0.0114 0.0050 0.0320 0.0038 0.0005 -0.0010 0.0002 -0.0007 0.0022 106. C -0.0322 -0.0101 0.0265 -0.0133 0.0030 0.0017 -0.0002 -0.0020 0.0000 107. H -0.0594 -0.0019 0.0172 0.0001 0.0004 0.0014 0.0008 0.0032 0.0013 108. C 0.0226 0.0433 0.0191 0.0036 -0.0040 -0.0025 -0.0008 0.0075 0.0010 109. H 0.0033 0.0082 -0.0135 -0.0006 -0.0011 -0.0001 -0.0002 0.0016 0.0000 110. H -0.0061 0.0010 -0.0134 -0.0009 -0.0004 0.0000 -0.0001 0.0003 -0.0001 111. H -0.0178 -0.0101 0.0191 -0.0002 0.0018 0.0005 0.0004 -0.0024 0.0005 112. C -0.0845 -0.0637 -0.0099 -0.0025 0.0127 0.0015 0.0019 -0.0131 -0.0003 113. H 0.0057 0.0136 0.0059 0.0014 -0.0022 -0.0013 -0.0003 0.0024 0.0007 114. H -0.0102 0.0056 -0.0001 -0.0017 -0.0002 0.0005 -0.0001 0.0008 -0.0006 115. H -0.0343 0.0156 0.0210 0.0029 0.0009 -0.0020 0.0001 0.0017 0.0012 116. H 0.0014 0.0374 -0.0004 0.0142 0.1297 0.0234 -0.0598 1.3155 0.0213 117. H 0.0003 -0.0036 0.0248 0.0005 -0.0004 -0.0013 0.0000 -0.0013 0.0026 118. H -0.0031 -0.0012 -0.0304 0.0007 0.0000 0.0003 0.0003 -0.0005 0.0002 119. H -0.0066 -0.0136 -0.0037 -0.0036 0.0052 -0.0016 0.0000 -0.0057 0.0038 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0021 0.0755 -0.0928 0.1494 0.0408 -0.0120 -0.0072 0.0379 0.0471 2. P -0.0176 0.0248 0.0489 0.0609 0.0417 0.0102 0.0056 -0.0013 -0.0196 3. P -0.0011 -0.0044 0.0013 0.0087 0.0046 0.0021 0.0013 0.0006 -0.0065 4. C 0.0516 1.5945 0.0232 -0.0491 0.1758 0.0221 -0.0406 0.0191 0.0127 5. C -0.0004 0.0185 0.8769 -0.0014 0.0149 0.0304 0.0397 0.0092 -0.1108 6. C 0.0464 -0.5008 -0.0076 -0.0411 0.0455 0.0209 -0.0200 -0.0149 0.0643 7. H -0.0108 0.0124 0.0053 0.0037 -0.0085 0.0067 0.0006 -0.0026 -0.0292 8. C -0.0351 -0.0154 -0.0064 0.0080 0.0276 -0.0073 -0.0071 0.0137 -0.0222 9. C 0.6891 0.8926 0.0315 0.0087 -0.0807 -0.0074 0.0286 -0.0069 -0.0865 10. H 0.0000 0.0383 0.0081 0.0038 0.0032 -0.0016 0.0005 0.0011 0.0049 11. C 0.0383 0.0000 -0.0298 -0.0071 -0.0167 -0.0019 0.0037 -0.0123 0.0274 12. C 0.0081 -0.0298 0.0000 -0.3921 0.2209 -0.0490 -0.0061 0.0202 -1.4120 13. H 0.0038 -0.0071 -0.3921 0.0000 0.0959 -0.0545 -0.0407 0.1070 0.0422 14. C 0.0032 -0.0167 0.2209 0.0959 0.0000 -0.8466 0.5819 1.2411 0.0553 15. H -0.0016 -0.0019 -0.0490 -0.0545 -0.8466 0.0000 0.0192 0.0163 -0.0662 16. H 0.0005 0.0037 -0.0061 -0.0407 0.5819 0.0192 0.0000 0.0313 0.0192 17. H 0.0011 -0.0123 0.0202 0.1070 1.2411 0.0163 0.0313 0.0000 0.0068 18. C 0.0049 0.0274 -1.4120 0.0422 0.0553 -0.0662 0.0192 0.0068 0.0000 19. H 0.0028 0.0171 0.0243 0.1010 -0.0195 0.0091 -0.0023 0.0020 1.3673 20. H -0.0014 -0.0079 0.0237 -0.0486 -0.0172 0.0140 -0.0097 0.0007 0.4072 21. H -0.0010 0.0023 0.0272 -0.0431 0.0976 -0.0163 0.0162 0.0105 0.9703 22. C -0.0274 0.4556 0.0092 -0.0094 0.0121 0.0013 -0.0042 0.0022 -0.0162 23. H 0.0051 -0.0036 -0.0007 -0.0017 0.0005 0.0017 -0.0025 0.0003 -0.0057 24. C -0.0063 -0.0189 0.0040 -0.0013 -0.0014 0.0011 -0.0003 -0.0015 -0.0025 25. H 0.0023 0.0036 0.0015 0.0011 0.0009 0.0001 0.0000 0.0005 0.0015 26. H 0.0041 -0.0212 -0.0030 -0.0016 0.0006 -0.0002 0.0000 0.0002 -0.0023 27. H 0.0050 -0.0091 0.0002 -0.0005 0.0008 0.0004 -0.0003 -0.0005 0.0005 28. C 0.0060 -0.0600 -0.0015 0.0070 -0.0085 -0.0032 0.0044 -0.0031 0.0095 29. H -0.0034 0.0184 0.0017 0.0027 -0.0023 -0.0011 0.0011 -0.0001 -0.0019 30. H -0.0010 0.0119 -0.0025 -0.0023 0.0051 0.0005 -0.0013 0.0012 -0.0013 31. H 0.0061 0.0246 -0.0011 0.0014 0.0000 0.0001 0.0006 -0.0001 0.0024 32. C 0.0145 0.1695 -0.1493 -0.0525 0.0584 0.0021 0.0043 -0.0019 0.0325 33. C 0.0005 0.0278 -0.0303 -0.0559 -0.0005 -0.0004 -0.0010 0.0008 -0.0113 34. C 0.0036 0.0340 0.0159 -0.0253 -0.0229 0.0053 -0.0085 -0.0031 -0.0026 35. H -0.0012 -0.0083 -0.0012 0.0014 -0.0025 -0.0002 -0.0012 0.0007 -0.0010 36. C -0.0022 -0.0485 0.0024 0.0134 0.0027 0.0075 0.0004 -0.0026 0.0176 37. C 0.0002 0.0387 -0.0017 -0.0010 0.0565 0.0227 0.0039 0.0023 0.0103 38. H -0.0002 -0.0052 -0.0051 0.0032 0.0051 -0.0025 0.0017 0.0019 0.0019 39. C 0.0044 0.0535 -0.0348 -0.0400 0.0072 0.0574 -0.0018 -0.0079 -0.0084 40. C -0.0030 0.0267 -0.0049 -0.0528 0.0094 -0.0006 0.0016 -0.0020 0.0207 41. H 0.0018 0.0048 0.0048 -0.0088 0.0010 0.0006 -0.0004 -0.0003 0.0016 42. C 0.0022 -0.0087 0.0029 0.0253 -0.0064 0.0007 -0.0018 -0.0003 -0.0169 43. H 0.0002 -0.0010 -0.0013 -0.0041 0.0015 -0.0006 0.0006 0.0006 0.0047 44. H 0.0001 -0.0046 0.0017 0.0030 0.0000 0.0000 0.0003 -0.0005 -0.0009 45. H -0.0007 0.0063 -0.0001 -0.0019 0.0004 0.0006 -0.0007 0.0001 0.0004 46. C 0.0007 0.0092 0.0327 0.0011 -0.0130 0.0031 -0.0054 -0.0089 -0.0539 47. H -0.0003 0.0015 -0.0018 -0.0112 0.0012 -0.0007 -0.0030 0.0013 0.0094 48. H 0.0003 -0.0004 -0.0053 -0.0110 -0.0007 -0.0002 0.0003 0.0003 0.0048 49. H 0.0006 -0.0009 -0.0011 0.0339 -0.0088 0.0008 -0.0055 0.0002 -0.0266 50. C -0.0012 0.0202 0.0137 -0.0020 0.0210 -0.0035 -0.0071 0.0033 0.0043 51. H 0.0025 -0.0345 0.0083 -0.0046 0.0056 0.0031 -0.0004 -0.0003 0.0010 52. C -0.0011 -0.0346 0.0137 0.0002 0.0398 -0.0116 0.0354 -0.0230 0.0034 53. H 0.0002 0.0065 0.0098 0.0002 -0.0093 0.0274 0.0010 0.0024 -0.0039 54. H -0.0007 0.0033 0.0024 -0.0013 -0.0164 0.0034 -0.0037 -0.0009 -0.0028 55. H 0.0006 -0.0009 -0.0035 0.0001 0.0183 0.0003 0.0001 0.0010 0.0063 56. C -0.0003 -0.0217 0.0084 -0.0087 -0.0066 0.0025 0.0089 -0.0088 -0.0133 57. H 0.0004 0.0069 -0.0004 -0.0008 0.0023 0.0014 0.0004 -0.0010 0.0018 58. H -0.0013 -0.0049 0.0009 0.0016 0.0007 -0.0018 0.0016 -0.0005 -0.0005 59. H 0.0007 0.0017 0.0023 -0.0001 0.0005 0.0023 -0.0014 0.0014 -0.0010 60. C 0.0027 -0.0090 -0.0021 0.0137 -0.0012 -0.0005 0.0006 0.0010 0.0003 61. C 0.0002 0.0002 0.0000 -0.0013 0.0001 0.0003 0.0000 0.0002 0.0001 62. C 0.0005 -0.0006 -0.0011 0.0030 -0.0004 -0.0001 0.0001 0.0001 0.0010 63. H -0.0001 0.0003 0.0002 -0.0006 0.0000 0.0001 0.0000 -0.0001 -0.0003 64. C 0.0000 -0.0015 -0.0002 0.0004 0.0002 0.0003 0.0001 -0.0001 -0.0001 65. C 0.0006 0.0001 0.0010 0.0012 0.0000 -0.0006 0.0000 0.0005 -0.0003 66. H -0.0001 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 67. C 0.0004 -0.0061 0.0009 -0.0013 0.0001 0.0009 0.0004 -0.0008 -0.0016 68. C -0.0001 0.0020 -0.0019 -0.0013 -0.0007 -0.0002 -0.0009 0.0007 0.0024 69. H -0.0001 0.0012 -0.0004 -0.0025 0.0009 -0.0002 -0.0001 0.0001 0.0009 70. C 0.0000 0.0002 -0.0002 -0.0003 -0.0002 0.0003 0.0001 -0.0003 -0.0005 71. H 0.0000 -0.0001 0.0000 -0.0003 0.0003 -0.0001 0.0001 -0.0001 0.0002 72. H -0.0001 -0.0003 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001 -0.0001 73. H 0.0001 0.0005 -0.0002 0.0001 0.0000 -0.0001 -0.0001 0.0002 0.0003 74. C 0.0001 0.0001 -0.0003 0.0009 0.0001 0.0000 0.0001 -0.0002 -0.0002 75. H 0.0000 0.0003 -0.0001 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.0002 76. H 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 77. H 0.0001 -0.0002 0.0003 0.0017 0.0001 -0.0001 0.0000 0.0001 -0.0004 78. C 0.0020 -0.0056 0.0053 0.0012 0.0010 -0.0034 0.0003 0.0021 -0.0030 79. H -0.0004 -0.0012 0.0003 0.0013 -0.0027 0.0009 -0.0001 -0.0001 0.0002 80. C -0.0004 -0.0010 -0.0001 -0.0004 -0.0003 0.0002 0.0003 -0.0007 -0.0008 81. H 0.0001 -0.0007 0.0005 -0.0008 -0.0004 0.0004 0.0000 -0.0003 -0.0010 82. H 0.0000 -0.0006 0.0006 -0.0006 0.0007 -0.0008 -0.0003 0.0001 0.0002 83. H 0.0002 0.0005 -0.0006 0.0014 0.0009 -0.0003 0.0002 0.0005 0.0006 84. C 0.0006 -0.0016 -0.0041 0.0022 0.0015 -0.0023 0.0000 0.0023 0.0057 85. H 0.0000 -0.0014 0.0018 -0.0016 -0.0009 0.0009 0.0001 -0.0008 -0.0020 86. H 0.0001 -0.0005 0.0001 -0.0002 0.0018 -0.0014 0.0002 0.0002 0.0005 87. H 0.0010 -0.0034 0.0025 -0.0022 -0.0013 0.0005 0.0003 -0.0004 -0.0006 88. C -0.0010 0.0007 -0.0022 -0.0002 0.0001 0.0011 0.0002 0.0001 0.0002 89. C -0.0002 0.0008 -0.0034 -0.0004 -0.0017 0.0003 -0.0005 -0.0009 0.0010 90. C -0.0009 -0.0050 0.0009 0.0004 0.0004 -0.0001 0.0004 -0.0002 -0.0014 91. H -0.0005 0.0000 -0.0002 0.0002 0.0002 0.0000 0.0001 0.0001 -0.0001 92. C 0.0001 0.0034 -0.0005 0.0007 0.0013 -0.0005 0.0001 0.0004 -0.0001 93. C -0.0003 0.0018 -0.0018 -0.0004 0.0007 0.0003 0.0001 0.0005 0.0007 94. H 0.0000 0.0010 -0.0004 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 95. C -0.0007 -0.0022 -0.0045 -0.0011 0.0003 0.0019 0.0005 -0.0008 0.0005 96. C 0.0008 0.0066 -0.0053 0.0021 0.0033 -0.0001 0.0011 -0.0006 0.0032 97. H 0.0008 0.0003 -0.0010 0.0001 0.0010 0.0005 -0.0002 0.0003 0.0010 98. C -0.0007 0.0077 -0.0035 -0.0018 0.0020 -0.0004 -0.0006 0.0011 0.0031 99. H 0.0011 0.0086 -0.0028 -0.0022 -0.0022 0.0000 0.0001 -0.0011 -0.0009 100. H 0.0000 -0.0034 -0.0023 -0.0012 -0.0022 0.0010 -0.0003 -0.0012 -0.0051 101. H 0.0003 0.0006 0.0045 -0.0015 0.0008 0.0001 0.0001 0.0002 0.0012 102. C -0.0002 -0.0050 0.0012 0.0005 -0.0004 -0.0001 0.0003 0.0001 -0.0019 103. H -0.0005 0.0012 -0.0010 -0.0006 -0.0002 0.0000 -0.0003 0.0002 0.0005 104. H 0.0002 -0.0022 0.0007 0.0001 0.0002 0.0000 0.0001 0.0001 -0.0003 105. H 0.0002 0.0018 -0.0009 0.0007 0.0002 0.0001 0.0000 -0.0002 0.0007 106. C 0.0001 -0.0077 -0.0044 -0.0038 0.0017 0.0023 0.0000 0.0002 0.0009 107. H 0.0003 0.0033 -0.0022 0.0001 0.0007 0.0000 -0.0005 0.0010 0.0025 108. C 0.0004 -0.0037 0.0047 -0.0025 -0.0018 0.0005 0.0005 -0.0019 -0.0028 109. H 0.0002 -0.0016 0.0005 -0.0011 0.0001 0.0003 0.0002 -0.0003 -0.0006 110. H -0.0001 0.0001 0.0001 -0.0007 0.0002 -0.0001 0.0000 0.0001 0.0000 111. H 0.0000 0.0013 -0.0016 0.0012 -0.0003 0.0000 -0.0002 0.0003 0.0011 112. C -0.0009 0.0064 -0.0107 0.0035 -0.0017 0.0005 -0.0016 0.0015 0.0047 113. H 0.0002 0.0004 0.0017 -0.0003 0.0003 0.0001 0.0003 -0.0004 -0.0010 114. H 0.0002 -0.0021 0.0000 -0.0014 0.0001 0.0004 0.0001 -0.0001 -0.0002 115. H 0.0001 0.0013 0.0000 -0.0019 0.0010 -0.0001 0.0007 -0.0007 -0.0014 116. H -0.0622 0.1236 -0.0022 0.0214 -0.0034 0.0012 -0.0051 0.0022 0.0029 117. H 0.0000 0.0016 -0.0002 -0.0001 -0.0003 0.0000 -0.0002 0.0000 0.0002 118. H 0.0001 0.0001 0.0001 0.0005 0.0000 -0.0002 0.0000 0.0001 0.0000 119. H 0.0004 0.0057 -0.0002 -0.0003 -0.0024 0.0016 0.0005 -0.0006 0.0007 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0272 0.0002 -0.0146 -0.0862 0.0609 0.0191 0.0089 0.0152 0.0012 2. P 0.0040 -0.0099 0.0288 0.0180 0.0654 0.0122 0.0053 -0.0155 0.0075 3. P 0.0012 0.0006 -0.0025 0.0063 0.0000 -0.0088 0.0019 0.0018 -0.0026 4. C -0.0099 0.0259 -0.0086 0.0611 -0.0198 0.0170 -0.0052 0.0207 -0.0061 5. C -0.0086 -0.0154 0.0094 -0.0495 -0.0252 0.0005 0.0107 -0.0122 0.0080 6. C 0.0010 0.0443 -0.0107 0.0176 0.0198 -0.0423 0.0055 -0.0242 0.0037 7. H 0.0007 0.0009 0.0039 0.0147 0.0025 0.0040 -0.0004 -0.0019 0.0031 8. C -0.0183 0.0237 0.0050 -0.0484 0.0330 -0.0167 -0.0002 0.0138 -0.0100 9. C 0.0023 -0.0264 0.0070 -0.0203 -0.0660 0.0645 -0.0096 0.0404 -0.0038 10. H 0.0028 -0.0014 -0.0010 -0.0274 0.0051 -0.0063 0.0023 0.0041 0.0050 11. C 0.0171 -0.0079 0.0023 0.4556 -0.0036 -0.0189 0.0036 -0.0212 -0.0091 12. C 0.0243 0.0237 0.0272 0.0092 -0.0007 0.0040 0.0015 -0.0030 0.0002 13. H 0.1010 -0.0486 -0.0431 -0.0094 -0.0017 -0.0013 0.0011 -0.0016 -0.0005 14. C -0.0195 -0.0172 0.0976 0.0121 0.0005 -0.0014 0.0009 0.0006 0.0008 15. H 0.0091 0.0140 -0.0163 0.0013 0.0017 0.0011 0.0001 -0.0002 0.0004 16. H -0.0023 -0.0097 0.0162 -0.0042 -0.0025 -0.0003 0.0000 0.0000 -0.0003 17. H 0.0020 0.0007 0.0105 0.0022 0.0003 -0.0015 0.0005 0.0002 -0.0005 18. C 1.3673 0.4072 0.9703 -0.0162 -0.0057 -0.0025 0.0015 -0.0023 0.0005 19. H 0.0000 0.0287 0.0337 0.0002 -0.0001 0.0001 -0.0004 0.0015 -0.0005 20. H 0.0287 0.0000 0.0246 -0.0079 -0.0012 -0.0008 0.0013 -0.0025 0.0010 21. H 0.0337 0.0246 0.0000 0.0047 0.0016 0.0001 -0.0009 0.0008 0.0005 22. C 0.0002 -0.0079 0.0047 0.0000 -0.1666 -0.6992 0.0341 0.0005 -0.0016 23. H -0.0001 -0.0012 0.0016 -0.1666 0.0000 -0.0041 -0.0408 -0.0462 0.0991 24. C 0.0001 -0.0008 0.0001 -0.6992 -0.0041 0.0000 1.5756 -0.1423 1.0406 25. H -0.0004 0.0013 -0.0009 0.0341 -0.0408 1.5756 0.0000 0.0244 0.0374 26. H 0.0015 -0.0025 0.0008 0.0005 -0.0462 -0.1423 0.0244 0.0000 0.0223 27. H -0.0005 0.0010 0.0005 -0.0016 0.0991 1.0406 0.0374 0.0223 0.0000 28. C 0.0039 -0.0003 -0.0005 -0.6594 0.0694 0.1703 0.1487 -0.0191 -0.0490 29. H 0.0002 -0.0004 0.0003 0.0260 0.1056 0.0121 0.0147 -0.0015 -0.0011 30. H -0.0007 0.0004 0.0001 -0.0249 -0.0459 0.0235 0.0156 -0.0082 -0.0029 31. H 0.0005 0.0000 0.0002 -0.0216 -0.0466 -0.0746 -0.0231 0.0166 0.0136 32. C -0.0047 0.0102 0.0077 0.0157 0.0722 0.0105 -0.0042 0.0034 0.0140 33. C -0.0080 0.0014 -0.0013 0.0065 -0.0160 -0.0059 0.0038 0.0049 -0.0110 34. C -0.0040 0.0030 -0.0016 0.0058 -0.0097 0.0029 -0.0020 0.0008 0.0023 35. H 0.0003 -0.0004 0.0000 -0.0012 0.0009 -0.0008 0.0004 0.0000 -0.0007 36. C 0.0090 -0.0068 0.0021 -0.0147 0.0160 0.0082 -0.0024 -0.0075 0.0120 37. C -0.0020 -0.0009 0.0020 -0.0036 -0.0129 -0.0029 0.0001 -0.0001 -0.0009 38. H 0.0007 -0.0005 0.0007 0.0002 0.0006 0.0003 0.0005 -0.0002 -0.0005 39. C -0.0107 0.0061 0.0070 0.0246 -0.0093 -0.0099 0.0007 0.0078 -0.0104 40. C -0.0045 0.0093 0.0037 -0.0043 -0.0027 0.0006 -0.0002 0.0008 0.0009 41. H -0.0003 0.0004 -0.0007 0.0042 -0.0006 -0.0019 -0.0004 0.0010 0.0001 42. C 0.0012 -0.0061 -0.0007 0.0051 0.0005 0.0000 0.0005 0.0003 -0.0008 43. H -0.0006 0.0014 0.0014 0.0027 0.0011 -0.0012 -0.0001 0.0001 -0.0005 44. H 0.0005 -0.0006 0.0000 0.0002 0.0020 0.0005 -0.0001 -0.0003 0.0005 45. H 0.0003 -0.0005 -0.0006 -0.0018 -0.0008 -0.0005 -0.0001 0.0001 0.0001 46. C -0.0056 -0.0139 -0.0023 0.0016 -0.0032 -0.0009 0.0004 0.0015 -0.0021 47. H 0.0001 -0.0006 0.0010 -0.0018 0.0006 0.0005 0.0000 -0.0001 0.0005 48. H 0.0007 0.0001 -0.0007 0.0011 -0.0008 0.0000 0.0004 0.0004 -0.0008 49. H 0.0019 -0.0126 0.0002 0.0010 0.0008 -0.0002 -0.0004 0.0002 0.0003 50. C 0.0010 -0.0008 0.0001 0.0008 0.0056 0.0080 0.0006 -0.0013 -0.0001 51. H -0.0030 0.0014 0.0009 0.0156 -0.0021 -0.0144 -0.0022 0.0005 -0.0032 52. C 0.0027 -0.0033 -0.0024 -0.0007 -0.0051 -0.0026 0.0012 -0.0028 0.0008 53. H 0.0024 -0.0023 0.0017 0.0001 -0.0010 -0.0010 0.0001 0.0001 0.0000 54. H -0.0004 0.0018 -0.0009 0.0003 -0.0019 -0.0004 -0.0002 0.0004 -0.0008 55. H -0.0003 -0.0007 0.0020 0.0006 -0.0006 0.0002 0.0000 -0.0006 0.0001 56. C -0.0029 -0.0022 0.0020 0.0130 -0.0047 -0.0121 -0.0001 -0.0019 -0.0030 57. H -0.0002 0.0010 -0.0001 0.0022 -0.0034 -0.0065 -0.0019 0.0006 -0.0006 58. H 0.0007 -0.0011 0.0002 0.0016 0.0001 0.0055 0.0017 -0.0011 0.0002 59. H -0.0005 0.0000 0.0004 0.0018 0.0068 0.0052 0.0004 -0.0009 0.0001 60. C 0.0024 0.0010 -0.0037 -0.0024 0.0020 -0.0042 0.0010 0.0042 -0.0056 61. C -0.0003 -0.0001 0.0007 -0.0032 -0.0041 0.0021 -0.0002 -0.0005 0.0013 62. C 0.0007 0.0003 -0.0006 0.0026 0.0036 -0.0018 0.0002 0.0009 -0.0012 63. H -0.0001 0.0000 0.0000 -0.0006 -0.0007 0.0005 -0.0001 -0.0003 0.0004 64. C 0.0001 0.0000 -0.0001 -0.0001 -0.0014 -0.0004 0.0004 0.0003 -0.0006 65. C -0.0001 0.0001 0.0000 -0.0006 0.0054 -0.0006 -0.0004 0.0004 0.0003 66. H 0.0000 0.0000 0.0000 -0.0009 -0.0004 0.0000 0.0001 0.0000 0.0001 67. C 0.0001 0.0001 -0.0005 -0.0061 -0.0052 0.0022 0.0011 0.0001 -0.0001 68. C 0.0003 -0.0003 0.0007 0.0020 -0.0011 -0.0025 -0.0019 0.0013 0.0011 69. H -0.0005 -0.0001 0.0017 0.0023 0.0018 0.0006 -0.0007 -0.0006 0.0012 70. C 0.0002 0.0002 -0.0006 -0.0007 0.0016 0.0005 0.0006 -0.0003 -0.0004 71. H -0.0001 0.0001 0.0002 0.0012 0.0008 0.0005 0.0002 -0.0009 -0.0001 72. H 0.0000 0.0000 0.0001 0.0005 -0.0002 -0.0003 0.0002 -0.0002 0.0000 73. H 0.0001 0.0000 0.0000 -0.0005 -0.0002 0.0000 -0.0003 0.0003 0.0004 74. C 0.0000 -0.0001 -0.0001 -0.0001 -0.0024 0.0003 0.0005 0.0003 -0.0003 75. H 0.0000 0.0000 0.0002 0.0007 0.0009 0.0001 -0.0001 0.0000 0.0001 76. H 0.0000 0.0000 0.0000 -0.0001 -0.0004 0.0000 0.0000 -0.0001 0.0001 77. H -0.0001 0.0000 -0.0004 -0.0002 0.0006 -0.0004 0.0001 0.0003 -0.0002 78. C -0.0015 0.0007 0.0001 -0.0309 0.0054 0.0032 0.0020 0.0035 0.0003 79. H 0.0008 -0.0005 0.0006 0.0072 0.0046 0.0004 -0.0012 -0.0004 0.0042 80. C 0.0000 -0.0001 0.0001 0.0006 -0.0049 -0.0005 0.0001 -0.0002 -0.0004 81. H -0.0001 0.0000 0.0001 -0.0016 -0.0014 0.0002 0.0001 -0.0002 0.0001 82. H -0.0001 -0.0001 0.0004 -0.0005 -0.0004 0.0006 0.0001 -0.0003 0.0004 83. H 0.0001 0.0001 -0.0001 -0.0005 0.0045 0.0000 0.0001 0.0004 0.0001 84. C 0.0015 -0.0003 -0.0003 -0.0161 -0.0206 0.0021 -0.0003 0.0009 0.0046 85. H -0.0005 -0.0001 0.0005 0.0031 0.0030 0.0013 0.0006 -0.0004 -0.0003 86. H 0.0000 0.0000 0.0001 -0.0069 -0.0005 0.0004 -0.0001 0.0000 0.0004 87. H -0.0005 0.0005 -0.0003 -0.0083 0.0049 0.0013 0.0003 -0.0001 0.0021 88. C -0.0001 0.0001 0.0006 0.0177 -0.0392 -0.0088 -0.0022 0.0008 -0.0036 89. C 0.0005 0.0001 -0.0017 0.0038 -0.0163 0.0026 0.0028 0.0030 -0.0035 90. C -0.0004 0.0004 -0.0006 0.0189 0.0051 -0.0049 0.0027 0.0043 0.0012 91. H -0.0001 0.0001 0.0000 0.0028 0.0004 0.0025 0.0001 -0.0004 0.0023 92. C 0.0001 -0.0005 0.0001 -0.0030 -0.0079 -0.0001 -0.0027 0.0167 -0.0017 93. C 0.0004 0.0000 -0.0002 -0.0023 -0.0066 0.0076 0.0002 0.0005 0.0016 94. H 0.0001 0.0000 0.0000 -0.0010 0.0010 0.0012 0.0007 0.0004 0.0000 95. C 0.0006 0.0001 -0.0010 0.0171 -0.0180 -0.0042 0.0018 0.0019 -0.0053 96. C -0.0007 -0.0001 0.0030 -0.0108 -0.0134 0.0373 0.0076 0.0006 -0.0062 97. H 0.0000 0.0004 0.0010 0.0032 -0.0053 -0.0022 -0.0008 -0.0001 -0.0013 98. C 0.0004 -0.0005 -0.0026 0.0123 -0.0139 0.0147 0.0170 -0.0061 -0.0086 99. H 0.0007 0.0003 -0.0015 -0.0417 -0.0018 0.0349 0.0295 -0.0111 0.0003 100. H 0.0019 0.0011 -0.0087 -0.0005 0.0010 0.0086 0.0008 0.0016 -0.0012 101. H -0.0011 -0.0002 0.0030 0.0032 -0.0043 -0.0071 -0.0033 -0.0001 0.0008 102. C 0.0000 0.0003 -0.0013 0.0013 0.0039 -0.0123 -0.0017 0.0006 0.0001 103. H 0.0001 0.0001 -0.0001 0.0013 -0.0007 -0.0015 -0.0002 0.0001 0.0002 104. H -0.0001 -0.0002 0.0002 -0.0001 0.0000 -0.0036 -0.0012 0.0008 0.0003 105. H 0.0000 0.0001 0.0004 0.0019 -0.0020 0.0081 0.0018 -0.0005 -0.0012 106. C -0.0001 0.0001 0.0009 0.0000 0.0057 0.0006 -0.0007 0.0020 0.0024 107. H 0.0003 -0.0006 0.0012 0.0042 -0.0046 -0.0032 -0.0004 -0.0012 0.0003 108. C -0.0012 0.0000 0.0006 0.0049 0.0018 -0.0001 0.0015 0.0006 -0.0027 109. H -0.0002 0.0000 0.0001 0.0013 0.0010 -0.0003 -0.0002 0.0002 0.0000 110. H 0.0000 -0.0001 0.0002 -0.0017 -0.0001 0.0007 -0.0002 -0.0003 0.0006 111. H 0.0004 0.0001 -0.0004 0.0002 -0.0005 -0.0005 0.0002 0.0000 -0.0002 112. C 0.0020 -0.0001 -0.0020 -0.0032 -0.0105 0.0026 0.0014 0.0009 -0.0001 113. H -0.0003 0.0001 0.0001 0.0017 0.0045 -0.0005 0.0001 -0.0007 0.0002 114. H -0.0001 0.0000 0.0003 -0.0003 0.0009 0.0010 -0.0001 0.0002 0.0000 115. H -0.0004 0.0003 -0.0002 0.0044 -0.0027 -0.0010 0.0003 0.0010 -0.0001 116. H 0.0027 -0.0041 0.0010 -0.0250 0.0220 0.0055 0.0012 -0.0043 0.0030 117. H 0.0001 -0.0002 0.0001 -0.0003 -0.0019 -0.0102 -0.0027 0.0120 -0.0022 118. H 0.0000 0.0000 -0.0001 0.0004 0.0016 -0.0004 -0.0001 0.0001 0.0000 119. H -0.0001 0.0004 -0.0001 0.0000 0.0005 0.0002 -0.0003 -0.0001 0.0004 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0144 0.0073 0.0105 0.0757 -0.1985 0.3720 -0.0197 0.0165 -0.3008 2. P -0.0053 -0.0025 -0.0055 -0.0144 -0.4279 -0.2914 -0.1655 -0.0008 0.1883 3. P -0.0177 0.0090 -0.0009 0.0198 0.0198 0.0334 -0.0242 -0.0027 -0.0087 4. C 0.2653 0.0167 -0.0429 0.0365 -0.1312 0.0220 0.0158 -0.0030 -0.0327 5. C -0.0033 -0.0147 0.0062 0.0002 0.0346 0.0479 0.0232 -0.0043 -0.0463 6. C -0.1278 -0.0059 0.0306 -0.0116 0.0276 0.0057 0.0000 -0.0005 -0.0142 7. H 0.0018 0.0006 0.0005 -0.0007 -0.0034 0.0023 0.0030 -0.0004 -0.0065 8. C 0.0042 0.0185 -0.0097 -0.0084 -0.0904 -0.0489 -0.0287 0.0059 0.0806 9. C 0.1459 -0.0148 -0.0319 0.0162 -0.0007 0.0011 0.0023 0.0001 -0.0022 10. H 0.0060 -0.0034 -0.0010 0.0061 0.0145 0.0005 0.0036 -0.0012 -0.0022 11. C -0.0600 0.0184 0.0119 0.0246 0.1695 0.0278 0.0340 -0.0083 -0.0485 12. C -0.0015 0.0017 -0.0025 -0.0011 -0.1493 -0.0303 0.0159 -0.0012 0.0024 13. H 0.0070 0.0027 -0.0023 0.0014 -0.0525 -0.0559 -0.0253 0.0014 0.0134 14. C -0.0085 -0.0023 0.0051 0.0000 0.0584 -0.0005 -0.0229 -0.0025 0.0027 15. H -0.0032 -0.0011 0.0005 0.0001 0.0021 -0.0004 0.0053 -0.0002 0.0075 16. H 0.0044 0.0011 -0.0013 0.0006 0.0043 -0.0010 -0.0085 -0.0012 0.0004 17. H -0.0031 -0.0001 0.0012 -0.0001 -0.0019 0.0008 -0.0031 0.0007 -0.0026 18. C 0.0095 -0.0019 -0.0013 0.0024 0.0325 -0.0113 -0.0026 -0.0010 0.0176 19. H 0.0039 0.0002 -0.0007 0.0005 -0.0047 -0.0080 -0.0040 0.0003 0.0090 20. H -0.0003 -0.0004 0.0004 0.0000 0.0102 0.0014 0.0030 -0.0004 -0.0068 21. H -0.0005 0.0003 0.0001 0.0002 0.0077 -0.0013 -0.0016 0.0000 0.0021 22. C -0.6594 0.0260 -0.0249 -0.0216 0.0157 0.0065 0.0058 -0.0012 -0.0147 23. H 0.0694 0.1056 -0.0459 -0.0466 0.0722 -0.0160 -0.0097 0.0009 0.0160 24. C 0.1703 0.0121 0.0235 -0.0746 0.0105 -0.0059 0.0029 -0.0008 0.0082 25. H 0.1487 0.0147 0.0156 -0.0231 -0.0042 0.0038 -0.0020 0.0004 -0.0024 26. H -0.0191 -0.0015 -0.0082 0.0166 0.0034 0.0049 0.0008 0.0000 -0.0075 27. H -0.0490 -0.0011 -0.0029 0.0136 0.0140 -0.0110 0.0023 -0.0007 0.0120 28. C 0.0000 1.0615 -0.1409 -0.5748 0.0244 0.0245 -0.0027 -0.0014 -0.0260 29. H 1.0615 0.0000 0.0224 0.0282 0.0200 0.0041 -0.0027 -0.0002 -0.0014 30. H -0.1409 0.0224 0.0000 0.0056 -0.0097 -0.0003 0.0002 0.0004 -0.0003 31. H -0.5748 0.0282 0.0056 0.0000 -0.0041 -0.0009 0.0015 0.0005 0.0000 32. C 0.0244 0.0200 -0.0097 -0.0041 0.0000 1.4715 0.0469 0.0306 -0.5368 33. C 0.0245 0.0041 -0.0003 -0.0009 1.4715 0.0000 0.6435 -0.0215 -0.0281 34. C -0.0027 -0.0027 0.0002 0.0015 0.0469 0.6435 0.0000 0.1167 1.2750 35. H -0.0014 -0.0002 0.0004 0.0005 0.0306 -0.0215 0.1167 0.0000 0.1076 36. C -0.0260 -0.0014 -0.0003 0.0000 -0.5368 -0.0281 1.2750 0.1076 0.0000 37. C 0.0219 0.0026 0.0018 0.0010 -0.0334 -0.4828 -0.0141 0.0045 1.4688 38. H 0.0007 -0.0004 0.0013 -0.0006 0.0198 -0.0005 0.0022 -0.0086 0.1106 39. C 0.0082 -0.0001 0.0019 -0.0075 1.3920 0.1065 -0.4758 -0.0027 -0.0483 40. C -0.0014 0.0018 -0.0016 0.0010 -0.0548 0.5364 -0.0312 -0.0010 -0.0479 41. H 0.0018 0.0005 0.0011 0.0037 -0.0054 0.0060 0.1124 0.0130 -0.0093 42. C 0.0052 0.0000 0.0003 -0.0024 0.1163 0.0976 0.1617 0.0126 0.0048 43. H 0.0053 0.0021 -0.0015 -0.0033 0.0116 -0.0060 -0.0063 0.0045 -0.0016 44. H -0.0025 -0.0005 0.0002 0.0001 -0.0190 0.0889 -0.0139 0.0055 -0.0087 45. H 0.0005 0.0005 -0.0006 0.0004 0.0039 -0.0010 0.0071 0.0065 0.0098 46. C 0.0054 -0.0001 0.0005 0.0022 0.0752 -0.0981 0.0691 -0.0054 0.0344 47. H 0.0013 0.0007 0.0000 0.0006 -0.0213 -0.0237 0.0144 -0.0037 -0.0209 48. H 0.0006 0.0000 0.0002 0.0002 0.0459 0.0340 0.0407 -0.0014 0.0261 49. H -0.0004 0.0000 -0.0001 0.0008 -0.0272 -0.0144 -0.0109 0.0054 0.0114 50. C 0.0565 0.0069 0.0080 -0.0229 -0.0765 0.0006 0.0292 0.0101 0.0042 51. H -0.0296 -0.0049 -0.0011 0.0229 -0.0280 0.0088 -0.0167 -0.0003 -0.0143 52. C -0.0206 -0.0037 0.0015 -0.0002 0.0411 0.0019 -0.0210 -0.0024 0.0215 53. H -0.0021 -0.0003 -0.0003 0.0004 -0.0107 -0.0019 0.0031 -0.0011 0.0066 54. H -0.0039 -0.0027 0.0008 -0.0044 0.0398 0.0055 -0.0243 -0.0003 0.0232 55. H 0.0084 0.0016 0.0013 0.0008 -0.0213 0.0097 0.0047 0.0011 -0.0184 56. C -0.0276 -0.0014 -0.0028 0.0123 0.1776 -0.0191 -0.1303 -0.0004 0.0031 57. H -0.0030 -0.0012 -0.0007 0.0024 0.0102 -0.0165 -0.0094 0.0008 0.0234 58. H 0.0032 -0.0007 0.0009 -0.0027 -0.0269 0.0207 0.0282 -0.0006 -0.0112 59. H 0.0113 0.0031 -0.0026 -0.0067 0.0114 -0.0117 -0.0093 -0.0008 -0.0037 60. C 0.0114 0.0001 0.0042 0.0179 -0.0335 0.0326 -0.0016 0.0022 -0.0216 61. C -0.0027 -0.0027 0.0012 0.0039 0.0006 -0.0011 0.0061 -0.0004 -0.0017 62. C 0.0034 0.0007 0.0010 0.0017 -0.0098 0.0042 -0.0012 0.0010 -0.0029 63. H -0.0013 -0.0004 -0.0001 -0.0003 0.0016 -0.0021 0.0011 0.0000 0.0007 64. C 0.0027 0.0011 0.0003 0.0013 -0.0030 0.0018 -0.0053 -0.0001 -0.0020 65. C -0.0038 -0.0008 0.0012 0.0027 0.0063 0.0072 0.0079 0.0006 -0.0042 66. H 0.0004 0.0000 0.0002 0.0008 0.0024 0.0018 0.0010 -0.0005 0.0014 67. C 0.0104 0.0015 0.0006 0.0070 0.0058 0.0099 -0.0023 -0.0012 0.0024 68. C -0.0083 -0.0057 0.0020 0.0009 -0.0050 -0.0054 0.0151 0.0001 -0.0052 69. H -0.0052 -0.0011 -0.0004 -0.0016 0.0056 -0.0046 0.0014 0.0002 -0.0008 70. C 0.0030 0.0014 -0.0002 0.0001 0.0012 0.0000 -0.0006 0.0001 0.0017 71. H 0.0016 0.0008 -0.0016 0.0004 0.0015 -0.0002 -0.0005 0.0000 0.0015 72. H 0.0002 0.0002 0.0002 0.0001 0.0002 0.0007 -0.0010 0.0000 -0.0001 73. H -0.0023 -0.0009 0.0003 -0.0002 -0.0009 0.0004 0.0020 0.0001 -0.0026 74. C 0.0017 0.0008 -0.0002 0.0006 -0.0011 -0.0007 -0.0011 0.0000 0.0018 75. H -0.0011 -0.0004 0.0000 -0.0004 0.0002 -0.0008 0.0016 0.0000 -0.0002 76. H 0.0005 0.0001 -0.0001 0.0003 0.0000 -0.0004 0.0002 0.0001 0.0009 77. H 0.0004 0.0003 0.0000 -0.0005 -0.0005 -0.0001 -0.0006 0.0000 0.0002 78. C 0.0094 -0.0077 0.0130 0.0267 0.0665 0.0404 0.0467 -0.0011 -0.0179 79. H -0.0120 0.0030 -0.0008 0.0042 0.0221 -0.0244 -0.0318 -0.0002 -0.0037 80. C 0.0050 0.0018 -0.0004 -0.0022 -0.0009 -0.0059 -0.0529 -0.0012 -0.0006 81. H -0.0005 0.0000 0.0000 0.0009 0.0021 -0.0009 -0.0012 -0.0002 0.0152 82. H -0.0011 -0.0005 0.0000 0.0003 -0.0040 0.0011 -0.0259 0.0002 -0.0237 83. H -0.0021 -0.0005 0.0003 0.0018 0.0048 -0.0022 -0.0008 0.0026 -0.0026 84. C 0.0094 -0.0025 0.0052 0.0079 -0.0044 0.0144 -0.0076 0.0022 -0.0144 85. H -0.0023 0.0022 -0.0006 -0.0009 0.0045 -0.0037 0.0028 -0.0010 0.0069 86. H 0.0009 -0.0008 0.0002 0.0019 0.0022 0.0020 -0.0010 0.0007 -0.0038 87. H 0.0057 -0.0020 0.0018 0.0029 0.0163 0.0015 -0.0025 0.0008 0.0041 88. C -0.0131 -0.0036 -0.0016 0.0018 -0.0034 -0.0072 0.0091 -0.0003 0.0068 89. C -0.0022 -0.0008 0.0011 0.0015 -0.0030 -0.0064 -0.0009 0.0000 0.0143 90. C -0.0011 -0.0027 -0.0001 0.0029 0.0048 0.0015 -0.0001 -0.0003 -0.0018 91. H -0.0011 -0.0007 -0.0002 0.0011 0.0017 0.0015 0.0008 -0.0001 -0.0017 92. C -0.0009 -0.0004 -0.0067 0.0018 -0.0017 0.0120 -0.0003 0.0006 -0.0179 93. C 0.0018 0.0021 -0.0006 0.0010 -0.0089 0.0055 0.0018 0.0005 -0.0062 94. H 0.0024 0.0013 -0.0039 0.0005 -0.0009 0.0012 0.0007 0.0000 -0.0008 95. C -0.0077 0.0061 -0.0055 -0.0049 -0.0098 -0.0100 0.0045 -0.0007 0.0231 96. C 0.0007 0.0017 0.0000 -0.0041 0.0050 -0.0002 0.0071 -0.0003 0.0013 97. H -0.0019 -0.0005 0.0007 0.0025 -0.0046 -0.0061 -0.0019 0.0002 0.0012 98. C 0.0005 -0.0051 -0.0002 -0.0033 -0.0231 0.0061 0.0027 0.0005 -0.0030 99. H 0.0457 0.0048 0.0037 -0.0001 0.0691 -0.0089 0.0088 -0.0019 0.0063 100. H -0.0030 0.0016 -0.0005 -0.0015 -0.0025 -0.0004 -0.0006 0.0000 0.0017 101. H -0.0098 0.0001 -0.0007 0.0008 -0.0087 -0.0008 -0.0025 0.0007 0.0011 102. C 0.0052 -0.0013 0.0006 0.0016 0.0054 0.0063 -0.0045 -0.0001 -0.0017 103. H 0.0022 0.0001 -0.0004 -0.0004 0.0096 0.0002 0.0003 -0.0004 0.0017 104. H 0.0000 -0.0008 0.0000 0.0009 0.0000 0.0021 -0.0011 0.0001 -0.0033 105. H -0.0024 0.0006 0.0002 -0.0004 -0.0046 0.0001 -0.0004 0.0001 0.0006 106. C -0.0098 -0.0025 0.0012 0.0051 -0.0039 0.0070 0.0082 0.0007 0.0011 107. H -0.0070 -0.0017 -0.0022 0.0041 -0.0039 0.0059 -0.0007 0.0005 -0.0090 108. C -0.0024 0.0046 -0.0033 -0.0041 0.0157 -0.0170 -0.0028 -0.0006 0.0194 109. H 0.0015 -0.0001 0.0011 0.0006 0.0016 -0.0003 -0.0005 0.0000 0.0015 110. H -0.0006 -0.0002 -0.0007 0.0001 0.0010 0.0021 0.0004 0.0001 -0.0031 111. H 0.0005 -0.0002 -0.0002 -0.0004 -0.0041 0.0000 0.0017 0.0001 0.0002 112. C -0.0272 -0.0001 -0.0083 -0.0149 -0.0279 -0.0005 0.0201 0.0007 -0.0013 113. H 0.0049 0.0008 -0.0025 0.0008 0.0056 0.0015 -0.0029 0.0000 -0.0007 114. H 0.0025 -0.0009 0.0031 0.0001 0.0033 0.0011 -0.0003 0.0002 0.0019 115. H -0.0207 0.0029 -0.0080 -0.0070 0.0135 -0.0001 0.0037 0.0004 0.0067 116. H -0.0008 0.0027 -0.0052 0.0018 -0.0011 -0.0040 -0.0040 0.0002 0.0064 117. H -0.0016 -0.0006 0.0025 -0.0009 0.0014 -0.0003 -0.0001 0.0000 0.0008 118. H -0.0005 0.0000 0.0003 -0.0001 0.0014 0.0025 0.0011 0.0002 -0.0012 119. H 0.0029 0.0006 0.0003 0.0002 -0.0109 -0.0532 0.0375 -0.0704 -0.4642 Atom 37 38 39 40 41 42 43 44 45 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0660 0.0027 0.2872 -0.0209 0.0067 0.0145 0.0074 -0.0135 0.0106 2. P -0.1656 0.0322 -0.1256 -0.0979 -0.0010 0.0410 0.0096 0.0215 -0.0326 3. P 0.0050 0.0018 -0.0019 -0.0868 0.0761 0.0791 -0.0275 0.0138 0.0354 4. C 0.0206 0.0031 0.0302 -0.0215 0.0134 0.0224 0.0032 0.0011 -0.0063 5. C 0.0462 -0.0072 -0.0536 0.0267 0.0008 -0.0076 -0.0002 -0.0050 0.0073 6. C -0.0077 0.0009 0.0248 0.0016 0.0028 -0.0007 -0.0007 -0.0001 0.0008 7. H -0.0017 0.0002 0.0081 -0.0024 0.0013 0.0007 0.0008 -0.0001 -0.0008 8. C -0.0416 0.0092 -0.0424 -0.0295 -0.0082 0.0102 0.0023 0.0065 -0.0090 9. C 0.0001 -0.0004 -0.0021 -0.0027 0.0028 -0.0004 0.0006 -0.0003 0.0004 10. H 0.0002 -0.0002 0.0044 -0.0030 0.0018 0.0022 0.0002 0.0001 -0.0007 11. C 0.0387 -0.0052 0.0535 0.0267 0.0048 -0.0087 -0.0010 -0.0046 0.0063 12. C -0.0017 -0.0051 -0.0348 -0.0049 0.0048 0.0029 -0.0013 0.0017 -0.0001 13. H -0.0010 0.0032 -0.0400 -0.0528 -0.0088 0.0253 -0.0041 0.0030 -0.0019 14. C 0.0565 0.0051 0.0072 0.0094 0.0010 -0.0064 0.0015 0.0000 0.0004 15. H 0.0227 -0.0025 0.0574 -0.0006 0.0006 0.0007 -0.0006 0.0000 0.0006 16. H 0.0039 0.0017 -0.0018 0.0016 -0.0004 -0.0018 0.0006 0.0003 -0.0007 17. H 0.0023 0.0019 -0.0079 -0.0020 -0.0003 -0.0003 0.0006 -0.0005 0.0001 18. C 0.0103 0.0019 -0.0084 0.0207 0.0016 -0.0169 0.0047 -0.0009 0.0004 19. H -0.0020 0.0007 -0.0107 -0.0045 -0.0003 0.0012 -0.0006 0.0005 0.0003 20. H -0.0009 -0.0005 0.0061 0.0093 0.0004 -0.0061 0.0014 -0.0006 -0.0005 21. H 0.0020 0.0007 0.0070 0.0037 -0.0007 -0.0007 0.0014 0.0000 -0.0006 22. C -0.0036 0.0002 0.0246 -0.0043 0.0042 0.0051 0.0027 0.0002 -0.0018 23. H -0.0129 0.0006 -0.0093 -0.0027 -0.0006 0.0005 0.0011 0.0020 -0.0008 24. C -0.0029 0.0003 -0.0099 0.0006 -0.0019 0.0000 -0.0012 0.0005 -0.0005 25. H 0.0001 0.0005 0.0007 -0.0002 -0.0004 0.0005 -0.0001 -0.0001 -0.0001 26. H -0.0001 -0.0002 0.0078 0.0008 0.0010 0.0003 0.0001 -0.0003 0.0001 27. H -0.0009 -0.0005 -0.0104 0.0009 0.0001 -0.0008 -0.0005 0.0005 0.0001 28. C 0.0219 0.0007 0.0082 -0.0014 0.0018 0.0052 0.0053 -0.0025 0.0005 29. H 0.0026 -0.0004 -0.0001 0.0018 0.0005 0.0000 0.0021 -0.0005 0.0005 30. H 0.0018 0.0013 0.0019 -0.0016 0.0011 0.0003 -0.0015 0.0002 -0.0006 31. H 0.0010 -0.0006 -0.0075 0.0010 0.0037 -0.0024 -0.0033 0.0001 0.0004 32. C -0.0334 0.0198 1.3920 -0.0548 -0.0054 0.1163 0.0116 -0.0190 0.0039 33. C -0.4828 -0.0005 0.1065 0.5364 0.0060 0.0976 -0.0060 0.0889 -0.0010 34. C -0.0141 0.0022 -0.4758 -0.0312 0.1124 0.1617 -0.0063 -0.0139 0.0071 35. H 0.0045 -0.0086 -0.0027 -0.0010 0.0130 0.0126 0.0045 0.0055 0.0065 36. C 1.4688 0.1106 -0.0483 -0.0479 -0.0093 0.0048 -0.0016 -0.0087 0.0098 37. C 0.0000 -0.0320 0.6613 0.0351 -0.0161 -0.0848 -0.0032 0.0241 -0.0039 38. H -0.0320 0.0000 -0.0102 0.0047 0.0013 0.0002 -0.0007 -0.0013 0.0013 39. C 0.6613 -0.0102 0.0000 -0.0161 0.0234 -0.0166 -0.0131 0.0208 -0.0054 40. C 0.0351 0.0047 -0.0161 0.0000 0.9936 -0.5747 0.0128 0.0097 -0.0217 41. H -0.0161 0.0013 0.0234 0.9936 0.0000 0.0338 -0.0285 -0.0377 0.0776 42. C -0.0848 0.0002 -0.0166 -0.5747 0.0338 0.0000 -0.5808 1.1018 -0.1242 43. H -0.0032 -0.0007 -0.0131 0.0128 -0.0285 -0.5808 0.0000 0.0071 -0.0100 44. H 0.0241 -0.0013 0.0208 0.0097 -0.0377 1.1018 0.0071 0.0000 0.0249 45. H -0.0039 0.0013 -0.0054 -0.0217 0.0776 -0.1242 -0.0100 0.0249 0.0000 46. C -0.0609 -0.0023 0.0084 -0.6437 -0.0926 0.1324 -0.0897 0.0125 0.0198 47. H 0.0069 0.0008 0.0157 -0.0123 0.0682 -0.0233 0.0073 0.0005 -0.0005 48. H -0.0278 -0.0002 0.0088 0.0380 -0.0282 -0.0343 0.0190 -0.0138 -0.0018 49. H 0.0055 -0.0003 -0.0127 0.0651 -0.0262 0.1285 -0.0308 0.0175 0.0143 50. C 0.0126 -0.0250 0.7752 0.0029 0.0044 0.0088 0.0021 -0.0007 -0.0001 51. H 0.1289 0.0133 -0.0104 0.0022 0.0026 0.0029 -0.0016 -0.0002 0.0012 52. C 0.0218 -0.0046 -0.0677 0.0063 0.0004 -0.0034 -0.0006 -0.0017 0.0006 53. H -0.0034 0.0056 -0.0189 0.0013 0.0005 -0.0012 -0.0005 0.0003 0.0000 54. H 0.0315 -0.0005 0.0423 0.0017 -0.0001 0.0007 0.0008 0.0000 0.0002 55. H 0.0205 0.0031 -0.0245 -0.0044 0.0005 0.0039 -0.0002 0.0000 -0.0006 56. C 0.2083 0.0228 0.0255 0.0032 0.0043 -0.0146 -0.0088 0.0068 -0.0014 57. H 0.0041 0.0037 0.0023 0.0014 -0.0001 -0.0026 -0.0004 0.0014 -0.0006 58. H -0.0230 0.0036 0.0764 0.0004 0.0001 0.0044 -0.0002 -0.0017 0.0012 59. H 0.0170 0.0038 -0.0180 -0.0030 0.0040 0.0017 0.0035 0.0010 -0.0001 60. C 0.0094 0.0019 0.0193 0.0392 -0.0068 0.0119 -0.0419 -0.0034 0.0042 61. C -0.0041 0.0003 0.0063 -0.0046 0.0062 0.0010 -0.0011 -0.0024 -0.0006 62. C 0.0021 0.0001 0.0022 0.0105 -0.0003 0.0018 -0.0032 -0.0013 0.0011 63. H -0.0009 0.0000 0.0003 -0.0014 0.0010 -0.0006 0.0008 -0.0003 -0.0003 64. C 0.0030 0.0000 -0.0020 -0.0008 0.0005 -0.0020 -0.0025 0.0007 -0.0006 65. C -0.0056 0.0007 0.0098 0.0057 -0.0006 0.0067 -0.0028 0.0012 0.0008 66. H 0.0003 0.0000 -0.0009 -0.0013 0.0006 0.0007 0.0008 0.0003 -0.0003 67. C 0.0056 0.0007 -0.0032 0.0087 0.0049 0.0052 -0.0352 0.0008 0.0035 68. C -0.0121 0.0002 0.0085 0.0039 0.0036 -0.0067 -0.0044 -0.0029 0.0007 69. H -0.0036 0.0003 0.0081 -0.0068 0.0002 -0.0002 -0.0021 -0.0018 -0.0005 70. C 0.0006 0.0001 -0.0028 0.0013 -0.0004 0.0009 0.0001 0.0015 -0.0004 71. H 0.0008 0.0001 0.0002 -0.0008 0.0006 0.0013 0.0001 0.0006 0.0000 72. H 0.0008 0.0001 -0.0004 -0.0005 -0.0004 -0.0016 -0.0001 -0.0002 0.0003 73. H -0.0020 0.0000 0.0039 0.0010 0.0005 -0.0018 -0.0011 -0.0005 -0.0002 74. C 0.0015 -0.0001 -0.0016 -0.0006 -0.0005 -0.0008 -0.0025 -0.0010 0.0018 75. H -0.0013 0.0001 0.0009 -0.0001 0.0000 0.0016 0.0007 0.0010 -0.0006 76. H 0.0001 0.0000 -0.0003 -0.0001 -0.0005 0.0014 0.0000 0.0007 0.0000 77. H 0.0004 -0.0001 -0.0011 0.0002 0.0017 -0.0073 -0.0012 -0.0067 0.0016 78. C -0.0287 -0.0006 0.0447 0.0202 0.0014 0.0398 -0.0305 0.0086 0.0092 79. H -0.0032 0.0005 0.0063 0.0182 -0.0047 -0.0093 0.0009 0.0004 -0.0053 80. C 0.0202 0.0004 -0.0099 0.0081 0.0027 -0.0071 0.0122 -0.0060 -0.0103 81. H -0.0021 0.0004 -0.0062 -0.0020 -0.0003 -0.0224 0.0296 -0.0019 -0.0036 82. H 0.0049 0.0014 -0.0037 -0.0002 -0.0006 0.0080 -0.0116 0.0015 -0.0008 83. H -0.0017 -0.0002 0.0130 0.0055 -0.0007 -0.0098 0.0001 -0.0026 0.0032 84. C -0.0003 -0.0008 0.0165 0.0009 0.0033 -0.0175 0.0111 -0.0029 -0.0031 85. H -0.0047 0.0007 -0.0091 -0.0009 0.0000 0.0076 0.0042 0.0025 0.0001 86. H 0.0058 -0.0025 0.0035 -0.0012 0.0002 -0.0022 0.0032 -0.0013 -0.0007 87. H 0.0033 0.0007 0.0113 0.0006 0.0028 0.0028 0.0006 -0.0011 0.0005 88. C -0.0021 0.0006 -0.0106 -0.0066 -0.0019 0.0051 -0.0108 0.0031 0.0037 89. C 0.0016 0.0001 -0.0143 0.0054 -0.0051 -0.0046 0.0063 -0.0008 -0.0007 90. C 0.0042 -0.0004 0.0001 0.0013 0.0015 0.0001 0.0021 -0.0003 0.0010 91. H 0.0000 -0.0001 0.0017 -0.0017 0.0002 0.0013 -0.0018 0.0000 0.0005 92. C -0.0044 0.0004 0.0184 0.0000 0.0001 0.0022 -0.0005 0.0001 -0.0002 93. C 0.0002 0.0004 0.0060 -0.0016 0.0006 0.0019 -0.0036 0.0004 0.0000 94. H -0.0003 0.0001 0.0017 -0.0028 0.0009 0.0025 -0.0017 0.0004 0.0013 95. C 0.0053 0.0011 -0.0171 -0.0132 0.0086 0.0074 -0.0104 0.0006 0.0071 96. C 0.0018 0.0001 0.0010 0.0096 -0.0003 -0.0010 0.0002 -0.0020 0.0032 97. H 0.0011 0.0012 0.0112 -0.0071 0.0051 -0.0077 -0.0002 -0.0025 -0.0009 98. C 0.0021 -0.0013 -0.0025 0.0044 0.0020 -0.0011 0.0005 -0.0007 0.0002 99. H 0.0118 -0.0018 -0.0082 0.0042 -0.0001 -0.0038 0.0007 -0.0006 0.0007 100. H 0.0005 -0.0001 0.0002 -0.0021 -0.0013 0.0014 -0.0012 0.0001 0.0007 101. H -0.0034 0.0015 0.0030 -0.0020 -0.0006 0.0003 0.0007 0.0000 -0.0024 102. C 0.0043 -0.0001 -0.0001 -0.0039 -0.0021 0.0015 -0.0010 -0.0006 0.0012 103. H 0.0032 -0.0007 -0.0040 0.0023 -0.0008 -0.0005 0.0004 0.0013 -0.0004 104. H -0.0006 0.0002 0.0034 -0.0034 -0.0009 -0.0006 -0.0014 -0.0019 0.0007 105. H -0.0013 0.0004 0.0005 -0.0015 -0.0001 -0.0017 -0.0007 -0.0017 0.0010 106. C 0.0022 0.0019 0.0169 -0.0036 0.0057 0.0065 -0.0102 0.0004 0.0039 107. H 0.0035 0.0004 -0.0018 -0.0019 0.0008 -0.0002 0.0058 0.0007 -0.0003 108. C 0.0035 -0.0002 -0.0174 -0.0004 0.0009 0.0004 0.0009 0.0008 -0.0001 109. H 0.0009 0.0001 0.0003 -0.0003 0.0008 0.0003 -0.0001 -0.0002 0.0000 110. H -0.0002 0.0001 0.0034 -0.0004 0.0007 -0.0003 -0.0014 0.0001 0.0001 111. H 0.0001 0.0001 -0.0003 -0.0002 0.0001 -0.0009 0.0013 -0.0002 0.0003 112. C -0.0062 0.0007 0.0032 0.0079 0.0048 -0.0059 -0.0035 0.0007 0.0011 113. H 0.0013 0.0001 -0.0002 -0.0009 -0.0006 0.0007 0.0008 -0.0003 0.0001 114. H 0.0016 0.0000 0.0011 -0.0004 0.0013 0.0000 0.0005 -0.0004 0.0001 115. H 0.0018 0.0003 0.0055 0.0029 0.0056 -0.0012 -0.0013 -0.0001 0.0004 116. H 0.0009 0.0002 -0.0061 0.0007 -0.0011 -0.0014 0.0002 -0.0001 0.0001 117. H 0.0005 -0.0001 -0.0013 0.0004 -0.0008 -0.0016 0.0017 -0.0003 -0.0004 118. H -0.0017 0.0001 0.0018 0.0012 -0.0006 0.0013 0.0001 0.0005 0.0003 119. H 0.0238 -0.0717 -0.0512 0.0107 0.0172 -0.0081 0.0002 -0.0045 0.0041 Atom 46 47 48 49 50 51 52 53 54 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0740 -0.0086 0.0151 -0.0032 -0.0477 0.0167 0.0439 0.0101 0.0191 2. P -0.0549 -0.0139 0.0016 0.0218 0.0511 0.0230 -0.0266 0.0074 -0.0119 3. P -0.0075 -0.0148 0.0046 0.0103 -0.0159 0.0146 -0.0084 0.0045 0.0020 4. C 0.0098 -0.0042 0.0035 0.0030 -0.0573 -0.0737 0.0666 0.0139 -0.0041 5. C 0.0103 0.0011 0.0014 -0.0020 -0.0377 0.0308 0.0103 -0.0508 0.0087 6. C 0.0097 0.0010 0.0002 -0.0060 -0.0119 0.0131 0.0470 -0.0406 0.0054 7. H -0.0013 -0.0007 0.0011 -0.0001 0.0065 0.0004 -0.0036 0.0015 0.0011 8. C -0.0176 -0.0029 -0.0005 0.0014 -0.0246 -0.0085 0.0438 0.0056 -0.0036 9. C -0.0015 -0.0004 -0.0004 0.0028 0.0349 0.0157 -0.0633 -0.0003 0.0078 10. H 0.0007 -0.0003 0.0003 0.0006 -0.0012 0.0025 -0.0011 0.0002 -0.0007 11. C 0.0092 0.0015 -0.0004 -0.0009 0.0202 -0.0345 -0.0346 0.0065 0.0033 12. C 0.0327 -0.0018 -0.0053 -0.0011 0.0137 0.0083 0.0137 0.0098 0.0024 13. H 0.0011 -0.0112 -0.0110 0.0339 -0.0020 -0.0046 0.0002 0.0002 -0.0013 14. C -0.0130 0.0012 -0.0007 -0.0088 0.0210 0.0056 0.0398 -0.0093 -0.0164 15. H 0.0031 -0.0007 -0.0002 0.0008 -0.0035 0.0031 -0.0116 0.0274 0.0034 16. H -0.0054 -0.0030 0.0003 -0.0055 -0.0071 -0.0004 0.0354 0.0010 -0.0037 17. H -0.0089 0.0013 0.0003 0.0002 0.0033 -0.0003 -0.0230 0.0024 -0.0009 18. C -0.0539 0.0094 0.0048 -0.0266 0.0043 0.0010 0.0034 -0.0039 -0.0028 19. H -0.0056 0.0001 0.0007 0.0019 0.0010 -0.0030 0.0027 0.0024 -0.0004 20. H -0.0139 -0.0006 0.0001 -0.0126 -0.0008 0.0014 -0.0033 -0.0023 0.0018 21. H -0.0023 0.0010 -0.0007 0.0002 0.0001 0.0009 -0.0024 0.0017 -0.0009 22. C 0.0016 -0.0018 0.0011 0.0010 0.0008 0.0156 -0.0007 0.0001 0.0003 23. H -0.0032 0.0006 -0.0008 0.0008 0.0056 -0.0021 -0.0051 -0.0010 -0.0019 24. C -0.0009 0.0005 0.0000 -0.0002 0.0080 -0.0144 -0.0026 -0.0010 -0.0004 25. H 0.0004 0.0000 0.0004 -0.0004 0.0006 -0.0022 0.0012 0.0001 -0.0002 26. H 0.0015 -0.0001 0.0004 0.0002 -0.0013 0.0005 -0.0028 0.0001 0.0004 27. H -0.0021 0.0005 -0.0008 0.0003 -0.0001 -0.0032 0.0008 0.0000 -0.0008 28. C 0.0054 0.0013 0.0006 -0.0004 0.0565 -0.0296 -0.0206 -0.0021 -0.0039 29. H -0.0001 0.0007 0.0000 0.0000 0.0069 -0.0049 -0.0037 -0.0003 -0.0027 30. H 0.0005 0.0000 0.0002 -0.0001 0.0080 -0.0011 0.0015 -0.0003 0.0008 31. H 0.0022 0.0006 0.0002 0.0008 -0.0229 0.0229 -0.0002 0.0004 -0.0044 32. C 0.0752 -0.0213 0.0459 -0.0272 -0.0765 -0.0280 0.0411 -0.0107 0.0398 33. C -0.0981 -0.0237 0.0340 -0.0144 0.0006 0.0088 0.0019 -0.0019 0.0055 34. C 0.0691 0.0144 0.0407 -0.0109 0.0292 -0.0167 -0.0210 0.0031 -0.0243 35. H -0.0054 -0.0037 -0.0014 0.0054 0.0101 -0.0003 -0.0024 -0.0011 -0.0003 36. C 0.0344 -0.0209 0.0261 0.0114 0.0042 -0.0143 0.0215 0.0066 0.0232 37. C -0.0609 0.0069 -0.0278 0.0055 0.0126 0.1289 0.0218 -0.0034 0.0315 38. H -0.0023 0.0008 -0.0002 -0.0003 -0.0250 0.0133 -0.0046 0.0056 -0.0005 39. C 0.0084 0.0157 0.0088 -0.0127 0.7752 -0.0104 -0.0677 -0.0189 0.0423 40. C -0.6437 -0.0123 0.0380 0.0651 0.0029 0.0022 0.0063 0.0013 0.0017 41. H -0.0926 0.0682 -0.0282 -0.0262 0.0044 0.0026 0.0004 0.0005 -0.0001 42. C 0.1324 -0.0233 -0.0343 0.1285 0.0088 0.0029 -0.0034 -0.0012 0.0007 43. H -0.0897 0.0073 0.0190 -0.0308 0.0021 -0.0016 -0.0006 -0.0005 0.0008 44. H 0.0125 0.0005 -0.0138 0.0175 -0.0007 -0.0002 -0.0017 0.0003 0.0000 45. H 0.0198 -0.0005 -0.0018 0.0143 -0.0001 0.0012 0.0006 0.0000 0.0002 46. C 0.0000 -0.1250 1.0255 1.5394 -0.0034 -0.0044 -0.0022 0.0007 -0.0030 47. H -0.1250 0.0000 0.0191 0.0302 -0.0007 0.0018 0.0014 -0.0004 0.0016 48. H 1.0255 0.0191 0.0000 0.0420 0.0003 -0.0018 -0.0022 0.0001 -0.0018 49. H 1.5394 0.0302 0.0420 0.0000 0.0020 0.0008 -0.0018 -0.0001 0.0001 50. C -0.0034 -0.0007 0.0003 0.0020 0.0000 1.1607 0.0015 0.0797 0.0045 51. H -0.0044 0.0018 -0.0018 0.0008 1.1607 0.0000 -0.1042 -0.0394 -0.0297 52. C -0.0022 0.0014 -0.0022 -0.0018 0.0015 -0.1042 0.0000 1.8007 0.6252 53. H 0.0007 -0.0004 0.0001 -0.0001 0.0797 -0.0394 1.8007 0.0000 0.0463 54. H -0.0030 0.0016 -0.0018 0.0001 0.0045 -0.0297 0.6252 0.0463 0.0000 55. H 0.0020 -0.0004 0.0015 -0.0001 -0.0240 0.0982 -0.3170 0.0310 0.0155 56. C 0.0006 0.0053 -0.0005 -0.0037 -1.2212 -0.0445 0.2268 0.1538 -0.0459 57. H -0.0024 0.0005 -0.0006 0.0001 -0.0227 0.1056 0.0208 0.0176 -0.0037 58. H 0.0003 -0.0005 0.0004 0.0003 -0.0230 -0.0423 0.0181 0.0191 -0.0136 59. H 0.0010 0.0004 0.0000 0.0010 -0.0234 -0.0397 -0.0502 -0.0237 0.0220 60. C 0.0131 0.0077 -0.0026 -0.0018 -0.0141 -0.0167 0.0082 0.0017 0.0018 61. C 0.0034 0.0005 0.0006 0.0007 0.0061 -0.0006 0.0029 -0.0003 -0.0002 62. C 0.0029 0.0024 -0.0005 -0.0010 -0.0036 -0.0017 0.0009 0.0005 0.0005 63. H -0.0006 -0.0003 0.0001 0.0002 0.0016 0.0009 0.0002 -0.0001 -0.0001 64. C -0.0018 -0.0001 0.0002 -0.0001 -0.0023 -0.0034 -0.0003 0.0005 0.0001 65. C 0.0025 0.0013 -0.0002 -0.0010 0.0019 0.0030 0.0016 -0.0003 0.0007 66. H 0.0003 -0.0004 0.0001 0.0002 -0.0003 0.0002 0.0001 0.0002 -0.0001 67. C 0.0011 -0.0010 -0.0007 0.0020 -0.0044 -0.0116 0.0029 0.0018 -0.0003 68. C 0.0032 0.0016 -0.0002 -0.0004 0.0135 0.0040 0.0028 -0.0018 -0.0001 69. H 0.0009 -0.0009 0.0003 0.0007 0.0077 0.0006 -0.0008 -0.0012 -0.0005 70. C -0.0005 0.0003 -0.0005 0.0000 -0.0012 -0.0024 0.0000 0.0002 0.0001 71. H 0.0004 0.0000 0.0002 0.0001 -0.0008 0.0000 0.0001 0.0003 -0.0001 72. H -0.0001 -0.0003 0.0001 0.0000 -0.0006 -0.0006 -0.0001 0.0001 0.0001 73. H 0.0006 0.0003 0.0000 -0.0002 0.0020 0.0011 0.0008 -0.0003 0.0001 74. C 0.0014 -0.0004 -0.0002 0.0006 -0.0020 -0.0009 -0.0003 0.0004 -0.0001 75. H -0.0002 0.0000 0.0001 -0.0001 0.0018 0.0004 0.0004 -0.0002 0.0000 76. H 0.0004 0.0000 -0.0002 0.0002 -0.0001 -0.0007 0.0001 0.0000 0.0000 77. H 0.0010 0.0001 -0.0001 0.0004 -0.0022 0.0012 -0.0007 0.0003 0.0001 78. C 0.0035 -0.0038 -0.0013 0.0011 -0.0048 -0.0110 0.0058 0.0003 0.0018 79. H -0.0130 -0.0010 -0.0008 -0.0017 -0.0060 -0.0041 -0.0004 0.0010 0.0000 80. C 0.0033 0.0001 -0.0022 0.0006 -0.0021 0.0016 0.0005 0.0001 0.0004 81. H 0.0037 0.0010 -0.0015 0.0007 0.0004 -0.0004 -0.0010 -0.0001 -0.0005 82. H 0.0012 0.0005 0.0006 -0.0009 0.0000 -0.0005 0.0001 -0.0001 0.0000 83. H -0.0044 -0.0008 0.0005 -0.0009 -0.0018 0.0001 0.0014 0.0001 0.0007 84. C 0.0056 0.0007 0.0009 0.0009 0.0025 -0.0049 0.0053 0.0004 -0.0014 85. H -0.0013 0.0001 -0.0009 0.0004 -0.0012 -0.0012 -0.0021 0.0000 -0.0001 86. H 0.0001 -0.0005 0.0002 0.0001 -0.0015 -0.0033 0.0023 0.0006 -0.0011 87. H -0.0016 -0.0001 0.0005 0.0004 0.0084 0.0036 0.0036 0.0005 -0.0004 88. C -0.0011 0.0007 -0.0006 0.0021 0.0020 0.0059 0.0019 0.0009 -0.0002 89. C -0.0026 0.0014 -0.0013 -0.0011 -0.0007 -0.0023 -0.0026 -0.0002 -0.0009 90. C -0.0017 0.0005 -0.0001 -0.0002 -0.0026 0.0016 -0.0006 0.0003 0.0001 91. H 0.0002 -0.0002 0.0001 0.0003 0.0000 0.0006 0.0004 0.0000 0.0001 92. C 0.0024 -0.0002 0.0011 0.0001 0.0001 0.0024 0.0016 -0.0002 0.0008 93. C 0.0012 -0.0004 0.0005 -0.0002 -0.0007 -0.0030 0.0020 0.0004 0.0004 94. H -0.0004 -0.0008 0.0003 0.0004 0.0000 0.0001 0.0002 0.0001 0.0001 95. C -0.0013 -0.0029 -0.0004 0.0021 -0.0014 0.0014 0.0019 0.0021 -0.0001 96. C -0.0053 0.0033 -0.0022 0.0006 0.0004 -0.0003 0.0003 0.0007 -0.0009 97. H 0.0025 -0.0002 -0.0017 0.0002 0.0040 0.0014 0.0021 0.0008 0.0004 98. C -0.0002 0.0012 -0.0015 -0.0034 0.0019 -0.0012 0.0025 -0.0001 0.0002 99. H -0.0030 0.0008 -0.0015 -0.0007 0.0022 0.0060 -0.0014 0.0000 -0.0012 100. H -0.0030 0.0010 -0.0016 -0.0021 0.0000 0.0002 -0.0006 -0.0001 0.0000 101. H 0.0009 -0.0006 0.0005 0.0005 0.0031 0.0001 0.0006 0.0001 0.0000 102. C -0.0003 -0.0006 -0.0008 0.0004 -0.0050 0.0008 0.0001 0.0005 0.0005 103. H 0.0005 0.0001 -0.0003 0.0001 -0.0012 0.0005 0.0001 0.0002 -0.0001 104. H -0.0010 -0.0001 -0.0009 0.0001 -0.0003 0.0002 -0.0001 -0.0001 0.0002 105. H 0.0004 0.0000 0.0000 0.0003 0.0009 -0.0004 -0.0002 0.0001 0.0000 106. C 0.0013 -0.0017 0.0007 0.0021 0.0047 -0.0068 0.0058 0.0019 0.0009 107. H -0.0005 0.0007 0.0000 -0.0001 0.0003 -0.0011 -0.0030 -0.0001 -0.0008 108. C -0.0035 0.0012 -0.0012 0.0003 -0.0011 0.0010 -0.0017 0.0004 -0.0011 109. H 0.0003 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0002 0.0000 110. H 0.0002 -0.0001 0.0003 -0.0001 0.0003 -0.0009 0.0010 0.0000 0.0001 111. H 0.0000 -0.0003 0.0001 0.0001 0.0004 0.0025 -0.0002 0.0000 0.0000 112. C 0.0035 -0.0014 0.0003 0.0018 0.0100 -0.0071 0.0067 -0.0003 -0.0002 113. H -0.0003 0.0003 0.0001 -0.0003 -0.0015 0.0032 -0.0019 0.0001 0.0002 114. H 0.0001 0.0002 -0.0001 0.0001 0.0005 -0.0014 0.0012 0.0003 0.0000 115. H -0.0002 0.0009 0.0002 0.0013 0.0058 -0.0031 0.0005 0.0000 -0.0005 116. H -0.0066 0.0007 0.0003 -0.0002 -0.0014 -0.0006 0.0093 0.0016 0.0043 117. H 0.0006 0.0001 -0.0001 -0.0001 0.0005 0.0014 -0.0005 -0.0001 0.0000 118. H 0.0002 0.0001 0.0000 -0.0002 -0.0002 0.0006 0.0001 0.0000 0.0001 119. H -0.0026 0.0035 -0.0048 0.0007 -0.0003 0.0223 0.0007 0.0002 -0.0046 Atom 55 56 57 58 59 60 61 62 63 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0092 0.0999 0.0204 0.0022 -0.0415 0.0888 -0.0061 0.0150 0.0025 2. P 0.0094 -0.0399 0.0077 0.0091 0.0035 0.0077 -0.0050 -0.0025 -0.0009 3. P -0.0025 0.0090 0.0066 0.0043 0.0304 -1.4250 -0.2115 -0.2541 0.0258 4. C -0.0070 0.0185 0.0022 -0.0024 -0.0009 0.0225 -0.0043 0.0080 -0.0020 5. C 0.0096 -0.0310 0.0109 -0.0104 -0.0090 -0.0066 0.0008 -0.0021 0.0004 6. C -0.0049 0.0074 0.0009 0.0020 0.0003 0.0033 0.0010 0.0011 -0.0001 7. H 0.0001 -0.0024 -0.0003 -0.0004 0.0012 0.0073 -0.0009 0.0021 -0.0005 8. C -0.0113 0.0462 -0.0115 0.0113 0.0000 -0.0041 0.0008 -0.0017 0.0003 9. C 0.0052 -0.0053 0.0038 -0.0008 -0.0006 0.0091 -0.0009 0.0020 -0.0006 10. H 0.0006 -0.0003 0.0004 -0.0013 0.0007 0.0027 0.0002 0.0005 -0.0001 11. C -0.0009 -0.0217 0.0069 -0.0049 0.0017 -0.0090 0.0002 -0.0006 0.0003 12. C -0.0035 0.0084 -0.0004 0.0009 0.0023 -0.0021 0.0000 -0.0011 0.0002 13. H 0.0001 -0.0087 -0.0008 0.0016 -0.0001 0.0137 -0.0013 0.0030 -0.0006 14. C 0.0183 -0.0066 0.0023 0.0007 0.0005 -0.0012 0.0001 -0.0004 0.0000 15. H 0.0003 0.0025 0.0014 -0.0018 0.0023 -0.0005 0.0003 -0.0001 0.0001 16. H 0.0001 0.0089 0.0004 0.0016 -0.0014 0.0006 0.0000 0.0001 0.0000 17. H 0.0010 -0.0088 -0.0010 -0.0005 0.0014 0.0010 0.0002 0.0001 -0.0001 18. C 0.0063 -0.0133 0.0018 -0.0005 -0.0010 0.0003 0.0001 0.0010 -0.0003 19. H -0.0003 -0.0029 -0.0002 0.0007 -0.0005 0.0024 -0.0003 0.0007 -0.0001 20. H -0.0007 -0.0022 0.0010 -0.0011 0.0000 0.0010 -0.0001 0.0003 0.0000 21. H 0.0020 0.0020 -0.0001 0.0002 0.0004 -0.0037 0.0007 -0.0006 0.0000 22. C 0.0006 0.0130 0.0022 0.0016 0.0018 -0.0024 -0.0032 0.0026 -0.0006 23. H -0.0006 -0.0047 -0.0034 0.0001 0.0068 0.0020 -0.0041 0.0036 -0.0007 24. C 0.0002 -0.0121 -0.0065 0.0055 0.0052 -0.0042 0.0021 -0.0018 0.0005 25. H 0.0000 -0.0001 -0.0019 0.0017 0.0004 0.0010 -0.0002 0.0002 -0.0001 26. H -0.0006 -0.0019 0.0006 -0.0011 -0.0009 0.0042 -0.0005 0.0009 -0.0003 27. H 0.0001 -0.0030 -0.0006 0.0002 0.0001 -0.0056 0.0013 -0.0012 0.0004 28. C 0.0084 -0.0276 -0.0030 0.0032 0.0113 0.0114 -0.0027 0.0034 -0.0013 29. H 0.0016 -0.0014 -0.0012 -0.0007 0.0031 0.0001 -0.0027 0.0007 -0.0004 30. H 0.0013 -0.0028 -0.0007 0.0009 -0.0026 0.0042 0.0012 0.0010 -0.0001 31. H 0.0008 0.0123 0.0024 -0.0027 -0.0067 0.0179 0.0039 0.0017 -0.0003 32. C -0.0213 0.1776 0.0102 -0.0269 0.0114 -0.0335 0.0006 -0.0098 0.0016 33. C 0.0097 -0.0191 -0.0165 0.0207 -0.0117 0.0326 -0.0011 0.0042 -0.0021 34. C 0.0047 -0.1303 -0.0094 0.0282 -0.0093 -0.0016 0.0061 -0.0012 0.0011 35. H 0.0011 -0.0004 0.0008 -0.0006 -0.0008 0.0022 -0.0004 0.0010 0.0000 36. C -0.0184 0.0031 0.0234 -0.0112 -0.0037 -0.0216 -0.0017 -0.0029 0.0007 37. C 0.0205 0.2083 0.0041 -0.0230 0.0170 0.0094 -0.0041 0.0021 -0.0009 38. H 0.0031 0.0228 0.0037 0.0036 0.0038 0.0019 0.0003 0.0001 0.0000 39. C -0.0245 0.0255 0.0023 0.0764 -0.0180 0.0193 0.0063 0.0022 0.0003 40. C -0.0044 0.0032 0.0014 0.0004 -0.0030 0.0392 -0.0046 0.0105 -0.0014 41. H 0.0005 0.0043 -0.0001 0.0001 0.0040 -0.0068 0.0062 -0.0003 0.0010 42. C 0.0039 -0.0146 -0.0026 0.0044 0.0017 0.0119 0.0010 0.0018 -0.0006 43. H -0.0002 -0.0088 -0.0004 -0.0002 0.0035 -0.0419 -0.0011 -0.0032 0.0008 44. H 0.0000 0.0068 0.0014 -0.0017 0.0010 -0.0034 -0.0024 -0.0013 -0.0003 45. H -0.0006 -0.0014 -0.0006 0.0012 -0.0001 0.0042 -0.0006 0.0011 -0.0003 46. C 0.0020 0.0006 -0.0024 0.0003 0.0010 0.0131 0.0034 0.0029 -0.0006 47. H -0.0004 0.0053 0.0005 -0.0005 0.0004 0.0077 0.0005 0.0024 -0.0003 48. H 0.0015 -0.0005 -0.0006 0.0004 0.0000 -0.0026 0.0006 -0.0005 0.0001 49. H -0.0001 -0.0037 0.0001 0.0003 0.0010 -0.0018 0.0007 -0.0010 0.0002 50. C -0.0240 -1.2212 -0.0227 -0.0230 -0.0234 -0.0141 0.0061 -0.0036 0.0016 51. H 0.0982 -0.0445 0.1056 -0.0423 -0.0397 -0.0167 -0.0006 -0.0017 0.0009 52. C -0.3170 0.2268 0.0208 0.0181 -0.0502 0.0082 0.0029 0.0009 0.0002 53. H 0.0310 0.1538 0.0176 0.0191 -0.0237 0.0017 -0.0003 0.0005 -0.0001 54. H 0.0155 -0.0459 -0.0037 -0.0136 0.0220 0.0018 -0.0002 0.0005 -0.0001 55. H 0.0000 -0.0312 -0.0020 -0.0001 0.0107 -0.0015 0.0019 -0.0010 0.0004 56. C -0.0312 0.0000 -0.3419 0.7584 -0.2904 0.0110 0.0007 0.0016 -0.0003 57. H -0.0020 -0.3419 0.0000 0.0199 0.0115 0.0007 -0.0020 0.0003 -0.0002 58. H -0.0001 0.7584 0.0199 0.0000 0.0221 0.0028 0.0006 0.0007 -0.0001 59. H 0.0107 -0.2904 0.0115 0.0221 0.0000 0.0093 0.0037 0.0011 -0.0003 60. C -0.0015 0.0110 0.0007 0.0028 0.0093 0.0000 1.0922 0.0569 0.0543 61. C 0.0019 0.0007 -0.0020 0.0006 0.0037 1.0922 0.0000 -1.1622 -0.0414 62. C -0.0010 0.0016 0.0003 0.0007 0.0011 0.0569 -1.1622 0.0000 0.2956 63. H 0.0004 -0.0003 -0.0002 -0.0001 -0.0003 0.0543 -0.0414 0.2956 0.0000 64. C -0.0008 -0.0010 0.0005 0.0006 0.0013 0.0469 -0.1110 -0.8335 0.1305 65. C 0.0005 0.0049 0.0005 -0.0001 0.0014 -0.2069 -0.0492 -0.0680 0.0077 66. H 0.0000 0.0008 0.0002 0.0004 -0.0005 -0.0167 0.0034 -0.0549 -0.0089 67. C -0.0002 0.0065 0.0001 0.0029 0.0065 -0.4308 -0.0331 0.0339 0.0163 68. C 0.0040 -0.0041 -0.0046 -0.0016 0.0012 -0.1409 -0.6962 -0.1204 0.0343 69. H 0.0012 -0.0066 -0.0004 -0.0015 -0.0019 -0.1229 0.0048 0.1396 0.0131 70. C -0.0002 0.0000 0.0001 0.0000 0.0009 0.0259 0.1675 0.1119 0.0056 71. H 0.0000 0.0014 0.0000 0.0003 0.0005 0.0005 -0.0144 0.0146 0.0069 72. H -0.0003 0.0005 0.0003 0.0001 0.0006 -0.0031 0.1232 0.0041 -0.0001 73. H 0.0005 -0.0001 -0.0005 -0.0002 -0.0006 0.0056 -0.0231 0.0080 0.0004 74. C -0.0003 0.0009 0.0008 0.0005 0.0009 0.0116 0.1409 0.0562 -0.0029 75. H 0.0004 -0.0004 -0.0004 -0.0002 -0.0003 -0.0078 -0.0249 0.0198 0.0012 76. H 0.0000 0.0000 0.0000 0.0000 0.0004 0.0181 0.1088 0.0164 0.0019 77. H -0.0003 0.0010 0.0003 0.0005 0.0007 -0.0060 -0.0375 0.0078 0.0035 78. C 0.0006 0.0148 -0.0036 0.0040 0.0020 -0.1258 0.0386 -0.0149 0.0094 79. H -0.0005 0.0037 0.0046 0.0015 -0.0042 -0.0607 -0.0007 -0.0006 -0.0001 80. C -0.0006 -0.0019 0.0009 -0.0005 0.0011 -0.0508 -0.0116 0.0124 -0.0024 81. H 0.0000 -0.0010 0.0001 0.0004 -0.0005 -0.0142 -0.0027 0.0003 -0.0004 82. H 0.0003 -0.0014 -0.0003 0.0001 0.0001 0.0206 0.0092 -0.0036 -0.0016 83. H -0.0002 0.0043 0.0002 -0.0001 -0.0004 -0.0152 0.0008 0.0004 0.0017 84. C 0.0009 0.0003 -0.0014 -0.0007 -0.0075 0.0185 -0.0086 -0.0136 -0.0009 85. H -0.0003 -0.0001 0.0008 -0.0009 0.0043 -0.0056 -0.0079 -0.0021 0.0003 86. H -0.0002 -0.0081 -0.0026 0.0011 -0.0065 -0.0065 0.0109 0.0089 0.0002 87. H 0.0001 0.0070 0.0010 0.0001 -0.0065 -0.0240 -0.0043 -0.0048 -0.0007 88. C 0.0029 0.0015 -0.0008 0.0009 0.0161 -0.0960 -0.0257 -0.0141 -0.0005 89. C 0.0002 -0.0091 -0.0005 -0.0003 0.0007 0.0067 0.0103 -0.0016 -0.0012 90. C -0.0006 0.0035 0.0011 0.0005 0.0001 -0.0136 -0.0007 -0.0014 -0.0004 91. H 0.0000 0.0012 0.0001 0.0001 0.0005 0.0191 0.0001 0.0010 -0.0003 92. C 0.0003 0.0060 0.0000 -0.0005 -0.0010 -0.0260 0.0075 -0.0048 0.0019 93. C 0.0002 0.0024 -0.0002 -0.0003 0.0027 0.0207 0.0004 -0.0010 0.0003 94. H 0.0000 0.0006 0.0001 0.0000 0.0006 0.0004 0.0008 -0.0010 0.0002 95. C 0.0011 0.0036 -0.0002 0.0015 0.0189 0.0200 -0.0157 -0.0020 0.0003 96. C 0.0001 -0.0032 0.0020 -0.0007 -0.0077 -0.0179 0.0017 -0.0065 0.0007 97. H 0.0003 0.0031 -0.0004 0.0012 0.0043 0.0023 0.0058 0.0037 0.0011 98. C -0.0004 -0.0039 -0.0016 -0.0009 0.0021 0.0334 0.0025 0.0045 -0.0005 99. H 0.0014 -0.0010 0.0009 0.0004 -0.0012 -0.0120 -0.0019 -0.0005 0.0008 100. H -0.0002 -0.0009 0.0000 0.0000 0.0000 0.0013 0.0007 -0.0014 0.0000 101. H 0.0003 -0.0009 -0.0002 -0.0001 0.0006 0.0222 0.0019 0.0036 -0.0008 102. C -0.0007 0.0049 0.0009 0.0006 0.0021 -0.0138 -0.0081 0.0126 0.0033 103. H -0.0003 0.0011 0.0004 0.0003 0.0007 0.0107 -0.0016 0.0040 -0.0003 104. H 0.0001 0.0009 0.0000 -0.0001 0.0008 -0.0096 -0.0018 0.0015 0.0013 105. H 0.0001 -0.0007 -0.0003 0.0001 0.0012 -0.0073 -0.0196 -0.0012 -0.0006 106. C 0.0021 0.0142 -0.0019 0.0020 0.0096 0.0387 0.0093 0.0015 -0.0005 107. H 0.0025 -0.0087 0.0034 -0.0012 -0.0036 -0.0229 0.0078 0.0029 0.0010 108. C -0.0005 -0.0050 0.0023 0.0009 0.0010 0.0023 -0.0213 0.0139 -0.0037 109. H 0.0000 0.0013 0.0000 0.0004 0.0003 -0.0043 -0.0223 0.0027 0.0004 110. H 0.0001 0.0012 0.0002 -0.0001 -0.0003 -0.0041 -0.0006 -0.0015 0.0019 111. H 0.0003 -0.0001 -0.0003 -0.0001 0.0002 -0.0045 0.0067 -0.0028 0.0019 112. C 0.0023 -0.0084 -0.0007 -0.0037 -0.0068 -0.0279 0.0067 -0.0077 0.0027 113. H -0.0003 0.0022 0.0002 0.0005 0.0022 -0.0073 0.0016 -0.0012 -0.0001 114. H -0.0001 0.0005 0.0006 -0.0001 -0.0020 0.0118 -0.0004 0.0015 -0.0007 115. H 0.0005 -0.0053 0.0019 -0.0024 -0.0061 -0.0056 0.0035 0.0016 0.0012 116. H -0.0025 -0.0004 -0.0005 -0.0001 -0.0001 -0.0037 0.0004 -0.0010 0.0002 117. H 0.0001 -0.0006 -0.0001 0.0000 0.0003 -0.0057 -0.0008 0.0001 0.0001 118. H -0.0001 0.0010 0.0001 0.0000 -0.0001 -0.0024 -0.0784 0.0446 -0.0706 119. H 0.0043 -0.0082 0.0038 -0.0040 0.0008 0.0018 0.0003 0.0001 0.0000 Atom 64 65 66 67 68 69 70 71 72 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0080 -0.0309 -0.0040 -0.0027 -0.0079 -0.0029 0.0077 0.0077 0.0006 2. P 0.0025 0.0022 -0.0027 0.0144 -0.0213 0.0055 -0.0012 0.0001 0.0010 3. P 0.0007 -0.2615 0.0233 -0.1436 -0.1383 0.0438 -0.0041 0.0008 0.0262 4. C 0.0011 0.0018 -0.0007 -0.0007 -0.0061 -0.0011 -0.0004 0.0009 0.0000 5. C -0.0008 -0.0004 0.0009 -0.0008 0.0019 -0.0013 -0.0001 -0.0002 -0.0003 6. C -0.0003 0.0013 -0.0001 -0.0012 0.0027 0.0012 -0.0006 -0.0001 -0.0001 7. H 0.0003 0.0007 -0.0001 0.0003 -0.0006 -0.0007 0.0000 0.0001 0.0000 8. C 0.0008 -0.0009 -0.0004 0.0021 -0.0032 0.0020 -0.0001 0.0001 0.0003 9. C 0.0005 0.0006 -0.0001 0.0005 -0.0006 -0.0014 0.0000 0.0004 0.0000 10. H 0.0000 0.0006 -0.0001 0.0004 -0.0001 -0.0001 0.0000 0.0000 -0.0001 11. C -0.0015 0.0001 0.0003 -0.0061 0.0020 0.0012 0.0002 -0.0001 -0.0003 12. C -0.0002 0.0010 0.0001 0.0009 -0.0019 -0.0004 -0.0002 0.0000 0.0000 13. H 0.0004 0.0012 0.0000 -0.0013 -0.0013 -0.0025 -0.0003 -0.0003 0.0000 14. C 0.0002 0.0000 0.0000 0.0001 -0.0007 0.0009 -0.0002 0.0003 0.0001 15. H 0.0003 -0.0006 0.0000 0.0009 -0.0002 -0.0002 0.0003 -0.0001 0.0001 16. H 0.0001 0.0000 0.0000 0.0004 -0.0009 -0.0001 0.0001 0.0001 0.0000 17. H -0.0001 0.0005 0.0000 -0.0008 0.0007 0.0001 -0.0003 -0.0001 -0.0001 18. C -0.0001 -0.0003 -0.0001 -0.0016 0.0024 0.0009 -0.0005 0.0002 -0.0001 19. H 0.0001 -0.0001 0.0000 0.0001 0.0003 -0.0005 0.0002 -0.0001 0.0000 20. H 0.0000 0.0001 0.0000 0.0001 -0.0003 -0.0001 0.0002 0.0001 0.0000 21. H -0.0001 0.0000 0.0000 -0.0005 0.0007 0.0017 -0.0006 0.0002 0.0001 22. C -0.0001 -0.0006 -0.0009 -0.0061 0.0020 0.0023 -0.0007 0.0012 0.0005 23. H -0.0014 0.0054 -0.0004 -0.0052 -0.0011 0.0018 0.0016 0.0008 -0.0002 24. C -0.0004 -0.0006 0.0000 0.0022 -0.0025 0.0006 0.0005 0.0005 -0.0003 25. H 0.0004 -0.0004 0.0001 0.0011 -0.0019 -0.0007 0.0006 0.0002 0.0002 26. H 0.0003 0.0004 0.0000 0.0001 0.0013 -0.0006 -0.0003 -0.0009 -0.0002 27. H -0.0006 0.0003 0.0001 -0.0001 0.0011 0.0012 -0.0004 -0.0001 0.0000 28. C 0.0027 -0.0038 0.0004 0.0104 -0.0083 -0.0052 0.0030 0.0016 0.0002 29. H 0.0011 -0.0008 0.0000 0.0015 -0.0057 -0.0011 0.0014 0.0008 0.0002 30. H 0.0003 0.0012 0.0002 0.0006 0.0020 -0.0004 -0.0002 -0.0016 0.0002 31. H 0.0013 0.0027 0.0008 0.0070 0.0009 -0.0016 0.0001 0.0004 0.0001 32. C -0.0030 0.0063 0.0024 0.0058 -0.0050 0.0056 0.0012 0.0015 0.0002 33. C 0.0018 0.0072 0.0018 0.0099 -0.0054 -0.0046 0.0000 -0.0002 0.0007 34. C -0.0053 0.0079 0.0010 -0.0023 0.0151 0.0014 -0.0006 -0.0005 -0.0010 35. H -0.0001 0.0006 -0.0005 -0.0012 0.0001 0.0002 0.0001 0.0000 0.0000 36. C -0.0020 -0.0042 0.0014 0.0024 -0.0052 -0.0008 0.0017 0.0015 -0.0001 37. C 0.0030 -0.0056 0.0003 0.0056 -0.0121 -0.0036 0.0006 0.0008 0.0008 38. H 0.0000 0.0007 0.0000 0.0007 0.0002 0.0003 0.0001 0.0001 0.0001 39. C -0.0020 0.0098 -0.0009 -0.0032 0.0085 0.0081 -0.0028 0.0002 -0.0004 40. C -0.0008 0.0057 -0.0013 0.0087 0.0039 -0.0068 0.0013 -0.0008 -0.0005 41. H 0.0005 -0.0006 0.0006 0.0049 0.0036 0.0002 -0.0004 0.0006 -0.0004 42. C -0.0020 0.0067 0.0007 0.0052 -0.0067 -0.0002 0.0009 0.0013 -0.0016 43. H -0.0025 -0.0028 0.0008 -0.0352 -0.0044 -0.0021 0.0001 0.0001 -0.0001 44. H 0.0007 0.0012 0.0003 0.0008 -0.0029 -0.0018 0.0015 0.0006 -0.0002 45. H -0.0006 0.0008 -0.0003 0.0035 0.0007 -0.0005 -0.0004 0.0000 0.0003 46. C -0.0018 0.0025 0.0003 0.0011 0.0032 0.0009 -0.0005 0.0004 -0.0001 47. H -0.0001 0.0013 -0.0004 -0.0010 0.0016 -0.0009 0.0003 0.0000 -0.0003 48. H 0.0002 -0.0002 0.0001 -0.0007 -0.0002 0.0003 -0.0005 0.0002 0.0001 49. H -0.0001 -0.0010 0.0002 0.0020 -0.0004 0.0007 0.0000 0.0001 0.0000 50. C -0.0023 0.0019 -0.0003 -0.0044 0.0135 0.0077 -0.0012 -0.0008 -0.0006 51. H -0.0034 0.0030 0.0002 -0.0116 0.0040 0.0006 -0.0024 0.0000 -0.0006 52. C -0.0003 0.0016 0.0001 0.0029 0.0028 -0.0008 0.0000 0.0001 -0.0001 53. H 0.0005 -0.0003 0.0002 0.0018 -0.0018 -0.0012 0.0002 0.0003 0.0001 54. H 0.0001 0.0007 -0.0001 -0.0003 -0.0001 -0.0005 0.0001 -0.0001 0.0001 55. H -0.0008 0.0005 0.0000 -0.0002 0.0040 0.0012 -0.0002 0.0000 -0.0003 56. C -0.0010 0.0049 0.0008 0.0065 -0.0041 -0.0066 0.0000 0.0014 0.0005 57. H 0.0005 0.0005 0.0002 0.0001 -0.0046 -0.0004 0.0001 0.0000 0.0003 58. H 0.0006 -0.0001 0.0004 0.0029 -0.0016 -0.0015 0.0000 0.0003 0.0001 59. H 0.0013 0.0014 -0.0005 0.0065 0.0012 -0.0019 0.0009 0.0005 0.0006 60. C 0.0469 -0.2069 -0.0167 -0.4308 -0.1409 -0.1229 0.0259 0.0005 -0.0031 61. C -0.1110 -0.0492 0.0034 -0.0331 -0.6962 0.0048 0.1675 -0.0144 0.1232 62. C -0.8335 -0.0680 -0.0549 0.0339 -0.1204 0.1396 0.1119 0.0146 0.0041 63. H 0.1305 0.0077 -0.0089 0.0163 0.0343 0.0131 0.0056 0.0069 -0.0001 64. C 0.0000 0.5510 0.0861 -0.0200 -0.0925 -0.0367 -0.0268 -0.0095 0.0087 65. C 0.5510 0.0000 -0.6128 -1.0870 -0.0440 -0.0036 0.0056 -0.0017 0.0092 66. H 0.0861 -0.6128 0.0000 -0.0665 -0.0002 0.0005 -0.0026 -0.0014 0.0004 67. C -0.0200 -1.0870 -0.0665 0.0000 -0.0607 0.0239 0.0000 -0.0061 0.0147 68. C -0.0925 -0.0440 -0.0002 -0.0607 0.0000 1.6177 0.6392 0.0074 0.0478 69. H -0.0367 -0.0036 0.0005 0.0239 1.6177 0.0000 -0.0766 -0.0475 -0.0340 70. C -0.0268 0.0056 -0.0026 0.0000 0.6392 -0.0766 0.0000 0.5812 1.5919 71. H -0.0095 -0.0017 -0.0014 -0.0061 0.0074 -0.0475 0.5812 0.0000 0.0420 72. H 0.0087 0.0092 0.0004 0.0147 0.0478 -0.0340 1.5919 0.0420 0.0000 73. H 0.0003 -0.0024 0.0002 -0.0049 -0.0217 0.1057 -0.7419 0.0129 0.0231 74. C 0.0009 0.0118 -0.0031 0.0093 0.5739 -0.0940 -0.0474 0.0395 -0.0315 75. H -0.0014 0.0007 0.0019 0.0058 0.0019 0.1058 0.0000 0.0114 -0.0019 76. H 0.0152 0.0002 -0.0012 0.0158 0.0474 -0.0434 -0.0293 0.0168 -0.0127 77. H -0.0078 0.0001 -0.0009 -0.0056 0.0043 -0.0448 0.0547 -0.0174 0.0213 78. C 0.0697 0.0306 -0.0121 0.7927 -0.0037 -0.0082 0.0041 0.0021 0.0017 79. H -0.0153 0.1373 0.0131 0.0244 -0.0018 0.0013 -0.0040 0.0010 -0.0018 80. C 0.0094 -0.0336 0.0113 -0.0342 -0.0030 0.0019 -0.0023 -0.0002 0.0008 81. H -0.0032 0.0024 0.0020 -0.0409 -0.0022 0.0008 -0.0005 0.0001 0.0001 82. H 0.0078 0.0040 0.0035 0.0693 0.0070 -0.0013 -0.0015 -0.0002 0.0000 83. H -0.0008 0.0185 0.0071 0.0000 -0.0058 -0.0001 0.0025 0.0001 -0.0001 84. C -0.0184 0.0923 0.0233 -0.0026 -0.0011 -0.0071 0.0008 0.0025 0.0010 85. H 0.0011 0.0185 -0.0028 0.0024 -0.0019 0.0028 0.0001 -0.0011 0.0015 86. H 0.0058 -0.0149 -0.0002 0.0624 0.0050 -0.0015 0.0000 0.0003 -0.0014 87. H -0.0062 0.0130 0.0058 -0.0301 0.0006 0.0010 -0.0012 0.0004 0.0003 88. C 0.0093 -0.0028 -0.0004 0.0212 0.0167 -0.0311 -0.0101 -0.0053 0.0035 89. C -0.0004 -0.0001 0.0017 -0.0062 -0.0194 0.0019 -0.0084 -0.0037 -0.0002 90. C 0.0005 -0.0046 0.0006 0.0068 -0.0001 0.0050 -0.0011 -0.0062 0.0001 91. H 0.0023 0.0043 -0.0011 -0.0061 0.0026 0.0018 -0.0006 -0.0005 -0.0008 92. C -0.0041 -0.0063 0.0009 0.0050 -0.0101 -0.0036 -0.0053 -0.0111 0.0018 93. C 0.0026 0.0038 0.0002 -0.0023 -0.0092 0.0014 -0.0066 0.0030 0.0011 94. H 0.0017 0.0000 -0.0003 -0.0049 0.0031 0.0029 -0.0005 -0.0012 0.0013 95. C 0.0086 0.0060 0.0016 -0.0217 0.0225 0.0194 -0.0193 0.0010 0.0042 96. C -0.0027 -0.0101 0.0016 -0.0112 -0.0062 0.0208 0.0092 0.0001 0.0045 97. H 0.0008 0.0028 0.0013 0.0226 0.0012 -0.0067 0.0003 0.0011 -0.0020 98. C 0.0006 0.0071 -0.0014 -0.0009 0.0084 -0.0142 -0.0006 0.0000 0.0013 99. H -0.0011 -0.0015 0.0001 0.0005 0.0073 -0.0048 -0.0021 -0.0004 0.0005 100. H 0.0013 -0.0001 0.0001 -0.0010 -0.0039 0.0018 -0.0015 -0.0001 -0.0003 101. H -0.0004 0.0049 -0.0008 -0.0001 -0.0001 -0.0024 0.0007 0.0008 -0.0004 102. C -0.0065 -0.0060 0.0001 0.0054 0.0831 -0.0569 -0.0144 -0.0029 -0.0015 103. H -0.0009 0.0020 -0.0003 -0.0004 0.0149 -0.0112 -0.0008 -0.0008 -0.0025 104. H -0.0024 -0.0024 0.0002 0.0007 0.0170 -0.0099 -0.0032 -0.0004 0.0001 105. H 0.0004 -0.0020 0.0007 0.0039 -0.0077 0.0326 -0.0041 0.0010 -0.0053 106. C 0.0021 -0.0089 -0.0033 -0.0283 0.0027 0.0110 0.0020 0.0043 0.0005 107. H -0.0086 -0.0279 0.0014 -0.0367 -0.0187 -0.0040 0.0033 0.0023 -0.0015 108. C 0.0417 0.0160 0.0005 -0.0012 0.0117 0.0050 -0.0167 0.0307 -0.0050 109. H 0.0248 0.0040 0.0007 0.0016 -0.0088 0.0007 -0.0424 0.0281 0.0006 110. H 0.0014 0.0042 -0.0014 -0.0051 0.0020 -0.0004 0.0131 0.0027 -0.0047 111. H -0.0031 -0.0021 0.0005 -0.0035 -0.0026 0.0000 0.0059 -0.0010 -0.0005 112. C 0.0003 -0.0032 0.0012 -0.0177 0.0066 -0.0016 0.0023 0.0069 0.0002 113. H -0.0016 -0.0018 0.0001 0.0033 -0.0031 -0.0005 0.0003 0.0015 -0.0002 114. H 0.0017 -0.0002 -0.0009 -0.0016 0.0029 0.0015 -0.0011 -0.0031 0.0018 115. H 0.0006 0.0005 0.0009 -0.0003 0.0006 -0.0002 0.0045 0.0025 -0.0009 116. H -0.0002 -0.0003 0.0001 -0.0004 0.0001 0.0005 0.0001 -0.0001 0.0000 117. H -0.0012 0.0001 0.0003 0.0024 -0.0026 -0.0007 0.0041 0.0023 0.0004 118. H -0.8525 0.0469 -0.0754 -0.0858 0.0289 0.0227 -0.0005 0.0000 -0.0048 119. H 0.0003 -0.0005 -0.0001 0.0021 0.0013 -0.0001 0.0000 0.0000 -0.0001 Atom 73 74 75 76 77 78 79 80 81 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0052 -0.0020 0.0038 0.0002 0.0023 -0.1466 -0.0891 0.0138 0.0026 2. P -0.0029 0.0020 -0.0019 -0.0002 0.0013 -0.0369 0.0328 0.0102 0.0061 3. P -0.0325 0.0100 -0.0094 -0.0033 0.0096 -0.1765 -0.0209 0.0380 -0.0013 4. C -0.0010 0.0015 -0.0007 -0.0003 0.0022 -0.0044 -0.0038 -0.0002 -0.0002 5. C 0.0001 0.0007 -0.0001 0.0000 0.0007 0.0064 -0.0016 -0.0018 -0.0010 6. C 0.0006 -0.0003 0.0002 0.0001 -0.0003 0.0036 -0.0002 -0.0016 -0.0004 7. H -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0025 -0.0008 -0.0003 -0.0001 8. C -0.0003 0.0006 -0.0003 0.0002 0.0003 -0.0095 0.0065 0.0029 0.0013 9. C -0.0004 0.0001 0.0000 -0.0002 0.0002 0.0048 -0.0044 -0.0003 -0.0001 10. H 0.0001 0.0001 0.0000 0.0000 0.0001 0.0020 -0.0004 -0.0004 0.0001 11. C 0.0005 0.0001 0.0003 0.0000 -0.0002 -0.0056 -0.0012 -0.0010 -0.0007 12. C -0.0002 -0.0003 -0.0001 -0.0002 0.0003 0.0053 0.0003 -0.0001 0.0005 13. H 0.0001 0.0009 -0.0007 0.0000 0.0017 0.0012 0.0013 -0.0004 -0.0008 14. C 0.0000 0.0001 -0.0001 0.0000 0.0001 0.0010 -0.0027 -0.0003 -0.0004 15. H -0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0034 0.0009 0.0002 0.0004 16. H -0.0001 0.0001 0.0000 0.0000 0.0000 0.0003 -0.0001 0.0003 0.0000 17. H 0.0002 -0.0002 0.0000 -0.0001 0.0001 0.0021 -0.0001 -0.0007 -0.0003 18. C 0.0003 -0.0002 0.0002 -0.0001 -0.0004 -0.0030 0.0002 -0.0008 -0.0010 19. H 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0015 0.0008 0.0000 -0.0001 20. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0007 -0.0005 -0.0001 0.0000 21. H 0.0000 -0.0001 0.0002 0.0000 -0.0004 0.0001 0.0006 0.0001 0.0001 22. C -0.0005 -0.0001 0.0007 -0.0001 -0.0002 -0.0309 0.0072 0.0006 -0.0016 23. H -0.0002 -0.0024 0.0009 -0.0004 0.0006 0.0054 0.0046 -0.0049 -0.0014 24. C 0.0000 0.0003 0.0001 0.0000 -0.0004 0.0032 0.0004 -0.0005 0.0002 25. H -0.0003 0.0005 -0.0001 0.0000 0.0001 0.0020 -0.0012 0.0001 0.0001 26. H 0.0003 0.0003 0.0000 -0.0001 0.0003 0.0035 -0.0004 -0.0002 -0.0002 27. H 0.0004 -0.0003 0.0001 0.0001 -0.0002 0.0003 0.0042 -0.0004 0.0001 28. C -0.0023 0.0017 -0.0011 0.0005 0.0004 0.0094 -0.0120 0.0050 -0.0005 29. H -0.0009 0.0008 -0.0004 0.0001 0.0003 -0.0077 0.0030 0.0018 0.0000 30. H 0.0003 -0.0002 0.0000 -0.0001 0.0000 0.0130 -0.0008 -0.0004 0.0000 31. H -0.0002 0.0006 -0.0004 0.0003 -0.0005 0.0267 0.0042 -0.0022 0.0009 32. C -0.0009 -0.0011 0.0002 0.0000 -0.0005 0.0665 0.0221 -0.0009 0.0021 33. C 0.0004 -0.0007 -0.0008 -0.0004 -0.0001 0.0404 -0.0244 -0.0059 -0.0009 34. C 0.0020 -0.0011 0.0016 0.0002 -0.0006 0.0467 -0.0318 -0.0529 -0.0012 35. H 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0011 -0.0002 -0.0012 -0.0002 36. C -0.0026 0.0018 -0.0002 0.0009 0.0002 -0.0179 -0.0037 -0.0006 0.0152 37. C -0.0020 0.0015 -0.0013 0.0001 0.0004 -0.0287 -0.0032 0.0202 -0.0021 38. H 0.0000 -0.0001 0.0001 0.0000 -0.0001 -0.0006 0.0005 0.0004 0.0004 39. C 0.0039 -0.0016 0.0009 -0.0003 -0.0011 0.0447 0.0063 -0.0099 -0.0062 40. C 0.0010 -0.0006 -0.0001 -0.0001 0.0002 0.0202 0.0182 0.0081 -0.0020 41. H 0.0005 -0.0005 0.0000 -0.0005 0.0017 0.0014 -0.0047 0.0027 -0.0003 42. C -0.0018 -0.0008 0.0016 0.0014 -0.0073 0.0398 -0.0093 -0.0071 -0.0224 43. H -0.0011 -0.0025 0.0007 0.0000 -0.0012 -0.0305 0.0009 0.0122 0.0296 44. H -0.0005 -0.0010 0.0010 0.0007 -0.0067 0.0086 0.0004 -0.0060 -0.0019 45. H -0.0002 0.0018 -0.0006 0.0000 0.0016 0.0092 -0.0053 -0.0103 -0.0036 46. C 0.0006 0.0014 -0.0002 0.0004 0.0010 0.0035 -0.0130 0.0033 0.0037 47. H 0.0003 -0.0004 0.0000 0.0000 0.0001 -0.0038 -0.0010 0.0001 0.0010 48. H 0.0000 -0.0002 0.0001 -0.0002 -0.0001 -0.0013 -0.0008 -0.0022 -0.0015 49. H -0.0002 0.0006 -0.0001 0.0002 0.0004 0.0011 -0.0017 0.0006 0.0007 50. C 0.0020 -0.0020 0.0018 -0.0001 -0.0022 -0.0048 -0.0060 -0.0021 0.0004 51. H 0.0011 -0.0009 0.0004 -0.0007 0.0012 -0.0110 -0.0041 0.0016 -0.0004 52. C 0.0008 -0.0003 0.0004 0.0001 -0.0007 0.0058 -0.0004 0.0005 -0.0010 53. H -0.0003 0.0004 -0.0002 0.0000 0.0003 0.0003 0.0010 0.0001 -0.0001 54. H 0.0001 -0.0001 0.0000 0.0000 0.0001 0.0018 0.0000 0.0004 -0.0005 55. H 0.0005 -0.0003 0.0004 0.0000 -0.0003 0.0006 -0.0005 -0.0006 0.0000 56. C -0.0001 0.0009 -0.0004 0.0000 0.0010 0.0148 0.0037 -0.0019 -0.0010 57. H -0.0005 0.0008 -0.0004 0.0000 0.0003 -0.0036 0.0046 0.0009 0.0001 58. H -0.0002 0.0005 -0.0002 0.0000 0.0005 0.0040 0.0015 -0.0005 0.0004 59. H -0.0006 0.0009 -0.0003 0.0004 0.0007 0.0020 -0.0042 0.0011 -0.0005 60. C 0.0056 0.0116 -0.0078 0.0181 -0.0060 -0.1258 -0.0607 -0.0508 -0.0142 61. C -0.0231 0.1409 -0.0249 0.1088 -0.0375 0.0386 -0.0007 -0.0116 -0.0027 62. C 0.0080 0.0562 0.0198 0.0164 0.0078 -0.0149 -0.0006 0.0124 0.0003 63. H 0.0004 -0.0029 0.0012 0.0019 0.0035 0.0094 -0.0001 -0.0024 -0.0004 64. C 0.0003 0.0009 -0.0014 0.0152 -0.0078 0.0697 -0.0153 0.0094 -0.0032 65. C -0.0024 0.0118 0.0007 0.0002 0.0001 0.0306 0.1373 -0.0336 0.0024 66. H 0.0002 -0.0031 0.0019 -0.0012 -0.0009 -0.0121 0.0131 0.0113 0.0020 67. C -0.0049 0.0093 0.0058 0.0158 -0.0056 0.7927 0.0244 -0.0342 -0.0409 68. C -0.0217 0.5739 0.0019 0.0474 0.0043 -0.0037 -0.0018 -0.0030 -0.0022 69. H 0.1057 -0.0940 0.1058 -0.0434 -0.0448 -0.0082 0.0013 0.0019 0.0008 70. C -0.7419 -0.0474 0.0000 -0.0293 0.0547 0.0041 -0.0040 -0.0023 -0.0005 71. H 0.0129 0.0395 0.0114 0.0168 -0.0174 0.0021 0.0010 -0.0002 0.0001 72. H 0.0231 -0.0315 -0.0019 -0.0127 0.0213 0.0017 -0.0018 0.0008 0.0001 73. H 0.0000 0.0175 -0.0011 0.0020 0.0074 -0.0022 0.0003 0.0030 0.0004 74. C 0.0175 0.0000 -0.6761 1.6466 0.5561 0.0024 -0.0024 0.0031 0.0010 75. H -0.0011 -0.6761 0.0000 0.0217 0.0087 -0.0015 0.0005 -0.0022 -0.0003 76. H 0.0020 1.6466 0.0217 0.0000 0.0347 0.0004 -0.0012 0.0032 0.0010 77. H 0.0074 0.5561 0.0087 0.0347 0.0000 0.0037 0.0006 -0.0022 -0.0009 78. C -0.0022 0.0024 -0.0015 0.0004 0.0037 0.0000 1.8006 0.1979 0.0069 79. H 0.0003 -0.0024 0.0005 -0.0012 0.0006 1.8006 0.0000 -0.1114 -0.0412 80. C 0.0030 0.0031 -0.0022 0.0032 -0.0022 0.1979 -0.1114 0.0000 1.0738 81. H 0.0004 0.0010 -0.0003 0.0010 -0.0009 0.0069 -0.0412 1.0738 0.0000 82. H -0.0001 -0.0018 0.0017 -0.0022 0.0003 -0.0290 -0.0432 0.7378 0.0350 83. H -0.0006 0.0008 -0.0009 0.0013 0.0002 -0.0322 0.1066 -0.9375 0.0108 84. C -0.0038 -0.0007 0.0033 -0.0013 0.0002 0.2395 -0.0823 0.1695 0.0929 85. H -0.0003 0.0005 0.0002 -0.0007 0.0004 -0.0204 0.1061 -0.0028 0.0136 86. H 0.0015 -0.0011 -0.0006 0.0004 -0.0001 -0.0128 -0.0383 -0.0233 0.0189 87. H -0.0001 0.0000 0.0005 0.0001 0.0002 -0.0032 -0.0423 0.0776 -0.0224 88. C -0.0018 0.0041 -0.0002 -0.0048 -0.0029 0.0164 -0.0178 0.0091 0.0006 89. C 0.0004 -0.0018 -0.0006 0.0003 0.0002 0.0209 0.0050 -0.0078 -0.0025 90. C 0.0010 -0.0020 0.0004 -0.0003 0.0002 -0.0035 0.0112 -0.0003 0.0008 91. H 0.0007 -0.0004 0.0004 -0.0008 0.0000 -0.0056 0.0012 0.0015 0.0003 92. C 0.0028 0.0021 -0.0028 0.0013 0.0005 -0.0175 -0.0029 0.0011 0.0010 93. C 0.0009 0.0013 0.0001 0.0009 0.0005 0.0014 -0.0022 0.0017 0.0000 94. H 0.0010 -0.0001 0.0006 -0.0002 0.0012 -0.0047 0.0007 0.0011 0.0004 95. C -0.0004 -0.0062 0.0053 -0.0027 -0.0010 0.0279 -0.0039 0.0055 0.0012 96. C -0.0024 0.0101 -0.0018 -0.0004 0.0023 -0.0019 -0.0016 0.0008 0.0006 97. H 0.0006 -0.0028 0.0000 0.0009 -0.0019 0.0067 -0.0011 0.0015 0.0001 98. C -0.0017 -0.0005 -0.0016 0.0024 0.0011 0.0095 -0.0012 -0.0024 -0.0006 99. H 0.0006 -0.0022 -0.0003 0.0014 0.0009 -0.0038 0.0011 0.0009 0.0000 100. H -0.0008 -0.0013 0.0005 -0.0008 -0.0002 0.0010 0.0014 0.0005 0.0004 101. H 0.0000 -0.0002 -0.0002 -0.0001 -0.0003 0.0022 -0.0004 -0.0016 -0.0003 102. C 0.0062 -0.0023 -0.0076 0.0154 0.0052 -0.0010 0.0007 0.0029 0.0005 103. H 0.0019 -0.0096 -0.0006 -0.0007 0.0014 0.0035 0.0006 -0.0006 -0.0002 104. H 0.0010 -0.0079 0.0007 -0.0008 -0.0001 -0.0048 -0.0004 0.0009 0.0002 105. H -0.0003 0.0091 0.0008 -0.0076 0.0000 0.0031 0.0004 -0.0001 -0.0002 106. C 0.0009 -0.0040 0.0023 -0.0028 -0.0015 -0.0251 -0.0084 0.0050 0.0010 107. H 0.0000 0.0038 -0.0030 0.0020 0.0010 -0.0181 -0.0040 0.0097 -0.0022 108. C -0.0121 -0.0015 0.0029 0.0004 -0.0026 0.0201 0.0057 0.0006 -0.0005 109. H 0.0042 -0.0016 0.0023 -0.0010 0.0019 0.0026 -0.0011 0.0016 0.0001 110. H 0.0020 0.0059 -0.0001 0.0019 -0.0012 -0.0089 -0.0006 0.0005 -0.0001 111. H -0.0003 0.0010 -0.0002 -0.0005 0.0019 0.0036 -0.0012 -0.0011 0.0001 112. C 0.0006 0.0003 -0.0015 0.0010 -0.0007 0.0150 -0.0014 -0.0034 0.0010 113. H -0.0006 -0.0004 -0.0003 0.0011 -0.0003 0.0002 -0.0025 -0.0005 -0.0013 114. H -0.0010 -0.0018 0.0009 -0.0011 0.0001 -0.0051 0.0002 -0.0005 0.0021 115. H 0.0017 0.0016 -0.0003 0.0002 0.0003 0.0053 0.0047 -0.0007 -0.0001 116. H 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0013 0.0014 0.0002 0.0000 117. H -0.0012 0.0000 -0.0004 0.0004 -0.0004 0.0035 0.0000 -0.0014 -0.0002 118. H 0.0042 -0.0032 0.0036 -0.0037 0.0005 -0.0043 0.0231 -0.0053 0.0008 119. H 0.0000 -0.0003 0.0002 -0.0001 -0.0001 -0.0030 -0.0019 0.0050 -0.0020 Atom 82 83 84 85 86 87 88 89 90 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0047 -0.0187 -0.2291 0.0273 -0.0311 -0.1309 0.0981 0.0690 -0.0052 2. P 0.0041 -0.0055 -0.0050 0.0205 -0.0010 0.0273 -0.0397 -0.0022 0.0135 3. P -0.0063 -0.0140 -0.0238 -0.0353 0.0293 -0.0043 0.1901 0.0189 0.0331 4. C -0.0007 0.0002 -0.0100 0.0022 -0.0022 -0.0049 0.0023 0.0074 -0.0036 5. C 0.0000 0.0011 0.0049 -0.0038 0.0016 0.0021 0.0009 -0.0008 -0.0005 6. C -0.0003 0.0006 0.0040 -0.0014 -0.0004 -0.0010 -0.0003 -0.0021 0.0036 7. H -0.0002 0.0004 0.0016 -0.0004 -0.0002 -0.0004 -0.0003 0.0013 0.0001 8. C 0.0011 -0.0017 0.0018 0.0035 -0.0003 0.0002 -0.0030 -0.0030 0.0026 9. C -0.0003 0.0005 -0.0013 0.0003 0.0000 0.0012 0.0020 0.0033 -0.0050 10. H 0.0000 0.0002 0.0006 0.0000 0.0001 0.0010 -0.0010 -0.0002 -0.0009 11. C -0.0006 0.0005 -0.0016 -0.0014 -0.0005 -0.0034 0.0007 0.0008 -0.0050 12. C 0.0006 -0.0006 -0.0041 0.0018 0.0001 0.0025 -0.0022 -0.0034 0.0009 13. H -0.0006 0.0014 0.0022 -0.0016 -0.0002 -0.0022 -0.0002 -0.0004 0.0004 14. C 0.0007 0.0009 0.0015 -0.0009 0.0018 -0.0013 0.0001 -0.0017 0.0004 15. H -0.0008 -0.0003 -0.0023 0.0009 -0.0014 0.0005 0.0011 0.0003 -0.0001 16. H -0.0003 0.0002 0.0000 0.0001 0.0002 0.0003 0.0002 -0.0005 0.0004 17. H 0.0001 0.0005 0.0023 -0.0008 0.0002 -0.0004 0.0001 -0.0009 -0.0002 18. C 0.0002 0.0006 0.0057 -0.0020 0.0005 -0.0006 0.0002 0.0010 -0.0014 19. H -0.0001 0.0001 0.0015 -0.0005 0.0000 -0.0005 -0.0001 0.0005 -0.0004 20. H -0.0001 0.0001 -0.0003 -0.0001 0.0000 0.0005 0.0001 0.0001 0.0004 21. H 0.0004 -0.0001 -0.0003 0.0005 0.0001 -0.0003 0.0006 -0.0017 -0.0006 22. C -0.0005 -0.0005 -0.0161 0.0031 -0.0069 -0.0083 0.0177 0.0038 0.0189 23. H -0.0004 0.0045 -0.0206 0.0030 -0.0005 0.0049 -0.0392 -0.0163 0.0051 24. C 0.0006 0.0000 0.0021 0.0013 0.0004 0.0013 -0.0088 0.0026 -0.0049 25. H 0.0001 0.0001 -0.0003 0.0006 -0.0001 0.0003 -0.0022 0.0028 0.0027 26. H -0.0003 0.0004 0.0009 -0.0004 0.0000 -0.0001 0.0008 0.0030 0.0043 27. H 0.0004 0.0001 0.0046 -0.0003 0.0004 0.0021 -0.0036 -0.0035 0.0012 28. C -0.0011 -0.0021 0.0094 -0.0023 0.0009 0.0057 -0.0131 -0.0022 -0.0011 29. H -0.0005 -0.0005 -0.0025 0.0022 -0.0008 -0.0020 -0.0036 -0.0008 -0.0027 30. H 0.0000 0.0003 0.0052 -0.0006 0.0002 0.0018 -0.0016 0.0011 -0.0001 31. H 0.0003 0.0018 0.0079 -0.0009 0.0019 0.0029 0.0018 0.0015 0.0029 32. C -0.0040 0.0048 -0.0044 0.0045 0.0022 0.0163 -0.0034 -0.0030 0.0048 33. C 0.0011 -0.0022 0.0144 -0.0037 0.0020 0.0015 -0.0072 -0.0064 0.0015 34. C -0.0259 -0.0008 -0.0076 0.0028 -0.0010 -0.0025 0.0091 -0.0009 -0.0001 35. H 0.0002 0.0026 0.0022 -0.0010 0.0007 0.0008 -0.0003 0.0000 -0.0003 36. C -0.0237 -0.0026 -0.0144 0.0069 -0.0038 0.0041 0.0068 0.0143 -0.0018 37. C 0.0049 -0.0017 -0.0003 -0.0047 0.0058 0.0033 -0.0021 0.0016 0.0042 38. H 0.0014 -0.0002 -0.0008 0.0007 -0.0025 0.0007 0.0006 0.0001 -0.0004 39. C -0.0037 0.0130 0.0165 -0.0091 0.0035 0.0113 -0.0106 -0.0143 0.0001 40. C -0.0002 0.0055 0.0009 -0.0009 -0.0012 0.0006 -0.0066 0.0054 0.0013 41. H -0.0006 -0.0007 0.0033 0.0000 0.0002 0.0028 -0.0019 -0.0051 0.0015 42. C 0.0080 -0.0098 -0.0175 0.0076 -0.0022 0.0028 0.0051 -0.0046 0.0001 43. H -0.0116 0.0001 0.0111 0.0042 0.0032 0.0006 -0.0108 0.0063 0.0021 44. H 0.0015 -0.0026 -0.0029 0.0025 -0.0013 -0.0011 0.0031 -0.0008 -0.0003 45. H -0.0008 0.0032 -0.0031 0.0001 -0.0007 0.0005 0.0037 -0.0007 0.0010 46. C 0.0012 -0.0044 0.0056 -0.0013 0.0001 -0.0016 -0.0011 -0.0026 -0.0017 47. H 0.0005 -0.0008 0.0007 0.0001 -0.0005 -0.0001 0.0007 0.0014 0.0005 48. H 0.0006 0.0005 0.0009 -0.0009 0.0002 0.0005 -0.0006 -0.0013 -0.0001 49. H -0.0009 -0.0009 0.0009 0.0004 0.0001 0.0004 0.0021 -0.0011 -0.0002 50. C 0.0000 -0.0018 0.0025 -0.0012 -0.0015 0.0084 0.0020 -0.0007 -0.0026 51. H -0.0005 0.0001 -0.0049 -0.0012 -0.0033 0.0036 0.0059 -0.0023 0.0016 52. C 0.0001 0.0014 0.0053 -0.0021 0.0023 0.0036 0.0019 -0.0026 -0.0006 53. H -0.0001 0.0001 0.0004 0.0000 0.0006 0.0005 0.0009 -0.0002 0.0003 54. H 0.0000 0.0007 -0.0014 -0.0001 -0.0011 -0.0004 -0.0002 -0.0009 0.0001 55. H 0.0003 -0.0002 0.0009 -0.0003 -0.0002 0.0001 0.0029 0.0002 -0.0006 56. C -0.0014 0.0043 0.0003 -0.0001 -0.0081 0.0070 0.0015 -0.0091 0.0035 57. H -0.0003 0.0002 -0.0014 0.0008 -0.0026 0.0010 -0.0008 -0.0005 0.0011 58. H 0.0001 -0.0001 -0.0007 -0.0009 0.0011 0.0001 0.0009 -0.0003 0.0005 59. H 0.0001 -0.0004 -0.0075 0.0043 -0.0065 -0.0065 0.0161 0.0007 0.0001 60. C 0.0206 -0.0152 0.0185 -0.0056 -0.0065 -0.0240 -0.0960 0.0067 -0.0136 61. C 0.0092 0.0008 -0.0086 -0.0079 0.0109 -0.0043 -0.0257 0.0103 -0.0007 62. C -0.0036 0.0004 -0.0136 -0.0021 0.0089 -0.0048 -0.0141 -0.0016 -0.0014 63. H -0.0016 0.0017 -0.0009 0.0003 0.0002 -0.0007 -0.0005 -0.0012 -0.0004 64. C 0.0078 -0.0008 -0.0184 0.0011 0.0058 -0.0062 0.0093 -0.0004 0.0005 65. C 0.0040 0.0185 0.0923 0.0185 -0.0149 0.0130 -0.0028 -0.0001 -0.0046 66. H 0.0035 0.0071 0.0233 -0.0028 -0.0002 0.0058 -0.0004 0.0017 0.0006 67. C 0.0693 0.0000 -0.0026 0.0024 0.0624 -0.0301 0.0212 -0.0062 0.0068 68. C 0.0070 -0.0058 -0.0011 -0.0019 0.0050 0.0006 0.0167 -0.0194 -0.0001 69. H -0.0013 -0.0001 -0.0071 0.0028 -0.0015 0.0010 -0.0311 0.0019 0.0050 70. C -0.0015 0.0025 0.0008 0.0001 0.0000 -0.0012 -0.0101 -0.0084 -0.0011 71. H -0.0002 0.0001 0.0025 -0.0011 0.0003 0.0004 -0.0053 -0.0037 -0.0062 72. H 0.0000 -0.0001 0.0010 0.0015 -0.0014 0.0003 0.0035 -0.0002 0.0001 73. H -0.0001 -0.0006 -0.0038 -0.0003 0.0015 -0.0001 -0.0018 0.0004 0.0010 74. C -0.0018 0.0008 -0.0007 0.0005 -0.0011 0.0000 0.0041 -0.0018 -0.0020 75. H 0.0017 -0.0009 0.0033 0.0002 -0.0006 0.0005 -0.0002 -0.0006 0.0004 76. H -0.0022 0.0013 -0.0013 -0.0007 0.0004 0.0001 -0.0048 0.0003 -0.0003 77. H 0.0003 0.0002 0.0002 0.0004 -0.0001 0.0002 -0.0029 0.0002 0.0002 78. C -0.0290 -0.0322 0.2395 -0.0204 -0.0128 -0.0032 0.0164 0.0209 -0.0035 79. H -0.0432 0.1066 -0.0823 0.1061 -0.0383 -0.0423 -0.0178 0.0050 0.0112 80. C 0.7378 -0.9375 0.1695 -0.0028 -0.0233 0.0776 0.0091 -0.0078 -0.0003 81. H 0.0350 0.0108 0.0929 0.0136 0.0189 -0.0224 0.0006 -0.0025 0.0008 82. H 0.0000 0.0114 -0.0273 0.0005 -0.0103 0.0195 -0.0004 -0.0013 0.0002 83. H 0.0114 0.0000 -0.0187 -0.0050 -0.0018 0.0135 0.0001 0.0041 0.0001 84. C -0.0273 -0.0187 0.0000 -0.9306 0.6741 1.0071 -0.0033 0.0093 0.0023 85. H 0.0005 -0.0050 -0.9306 0.0000 0.0099 0.0191 -0.0073 -0.0005 0.0015 86. H -0.0103 -0.0018 0.6741 0.0099 0.0000 0.0266 0.0128 -0.0011 0.0001 87. H 0.0195 0.0135 1.0071 0.0191 0.0266 0.0000 0.0113 -0.0009 0.0010 88. C -0.0004 0.0001 -0.0033 -0.0073 0.0128 0.0113 0.0000 -1.3318 0.0348 89. C -0.0013 0.0041 0.0093 -0.0005 -0.0011 -0.0009 -1.3318 0.0000 0.7129 90. C 0.0002 0.0001 0.0023 0.0015 0.0001 0.0010 0.0348 0.7129 0.0000 91. H 0.0000 -0.0006 -0.0001 -0.0001 0.0005 0.0004 0.1642 0.0786 1.7998 92. C 0.0021 -0.0033 -0.0034 0.0000 0.0008 0.0007 0.0022 0.1349 0.3035 93. C 0.0007 -0.0003 0.0073 -0.0009 0.0005 -0.0010 -0.0436 -0.0007 -0.1156 94. H -0.0003 -0.0005 -0.0012 -0.0009 0.0011 0.0000 -0.0253 0.0043 -0.0093 95. C -0.0037 0.0024 0.0082 -0.0060 0.0113 0.0166 0.1074 -0.2308 -0.0664 96. C -0.0008 -0.0004 -0.0047 -0.0015 -0.0008 -0.0038 -0.0727 -0.1078 -0.0304 97. H 0.0010 -0.0002 0.0056 0.0012 0.0007 0.0034 -0.0593 -0.0166 -0.0238 98. C -0.0002 0.0015 0.0130 -0.0020 0.0004 0.0014 -0.1270 -0.0269 -0.0674 99. H 0.0001 -0.0004 -0.0064 0.0018 -0.0012 -0.0023 0.0081 -0.0416 0.0134 100. H -0.0005 0.0004 0.0010 -0.0002 0.0003 -0.0001 -0.0022 0.0611 0.0397 101. H 0.0003 0.0002 0.0015 0.0007 -0.0006 0.0005 -0.0010 -0.0196 -0.0190 102. C -0.0005 -0.0004 0.0029 -0.0003 0.0009 0.0001 0.0227 0.1402 -0.0172 103. H 0.0000 0.0005 0.0004 0.0007 0.0001 0.0005 0.0141 -0.0152 -0.0168 104. H 0.0001 -0.0007 0.0002 -0.0002 0.0001 -0.0001 -0.0151 0.0840 0.0062 105. H 0.0002 0.0001 0.0005 -0.0001 0.0004 0.0008 0.0067 0.0098 0.0129 106. C 0.0013 -0.0034 -0.0148 -0.0006 0.0019 -0.0275 -0.0801 -0.0938 -0.0102 107. H 0.0023 -0.0033 0.0045 -0.0048 -0.0017 0.0279 0.0459 -0.0304 -0.0001 108. C -0.0020 0.0039 0.0069 0.0017 -0.0014 0.0063 0.0546 -0.0025 -0.0313 109. H 0.0000 0.0000 0.0021 -0.0006 -0.0003 -0.0003 0.0039 0.0020 -0.0029 110. H 0.0006 -0.0010 0.0002 -0.0022 -0.0005 -0.0035 -0.0117 -0.0035 0.0051 111. H -0.0005 -0.0001 -0.0088 0.0013 0.0014 0.0003 -0.0012 -0.0036 -0.0009 112. C 0.0002 0.0007 -0.0014 0.0068 0.0033 -0.0152 -0.0340 -0.0026 0.0129 113. H 0.0009 -0.0002 0.0059 0.0006 0.0002 -0.0007 -0.0152 0.0015 0.0019 114. H -0.0013 -0.0004 -0.0178 -0.0019 0.0002 -0.0040 0.0101 -0.0083 -0.0101 115. H -0.0014 -0.0003 -0.0027 0.0005 -0.0025 0.0007 -0.0028 0.0060 0.0011 116. H 0.0002 -0.0001 0.0011 -0.0001 0.0003 0.0001 -0.0015 -0.0014 -0.0003 117. H 0.0000 0.0001 -0.0015 0.0006 0.0005 0.0000 0.0228 0.0809 -0.0152 118. H -0.0041 0.0043 0.0031 0.0040 -0.0047 0.0008 -0.0026 0.0004 -0.0002 119. H 0.0116 -0.0028 0.0000 -0.0004 0.0027 -0.0009 0.0010 0.0004 0.0002 Atom 91 92 93 94 95 96 97 98 99 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0006 -0.0240 0.0001 -0.0016 0.0543 -0.0017 0.0088 0.0389 -0.0262 2. P -0.0004 -0.0007 -0.0092 -0.0023 -0.0199 0.0233 0.0218 -0.0499 0.0080 3. P -0.0040 -0.0376 0.0109 -0.0072 0.2898 -0.1211 0.2329 0.0322 0.0063 4. C -0.0020 0.0004 -0.0006 0.0002 0.0005 0.0051 0.0096 0.0019 0.0041 5. C 0.0005 -0.0018 0.0005 0.0002 0.0005 0.0044 -0.0017 0.0066 -0.0076 6. C 0.0011 -0.0013 -0.0001 -0.0007 -0.0020 -0.0041 0.0008 -0.0034 -0.0035 7. H 0.0000 -0.0001 0.0003 0.0000 0.0002 -0.0001 0.0010 0.0005 0.0009 8. C 0.0000 -0.0003 -0.0018 -0.0002 -0.0019 -0.0005 -0.0034 -0.0171 -0.0011 9. C -0.0017 0.0031 0.0001 0.0008 0.0039 0.0059 0.0007 0.0055 -0.0032 10. H -0.0005 0.0001 -0.0003 0.0000 -0.0007 0.0008 0.0008 -0.0007 0.0011 11. C 0.0000 0.0034 0.0018 0.0010 -0.0022 0.0066 0.0003 0.0077 0.0086 12. C -0.0002 -0.0005 -0.0018 -0.0004 -0.0045 -0.0053 -0.0010 -0.0035 -0.0028 13. H 0.0002 0.0007 -0.0004 0.0003 -0.0011 0.0021 0.0001 -0.0018 -0.0022 14. C 0.0002 0.0013 0.0007 0.0000 0.0003 0.0033 0.0010 0.0020 -0.0022 15. H 0.0000 -0.0005 0.0003 0.0000 0.0019 -0.0001 0.0005 -0.0004 0.0000 16. H 0.0001 0.0001 0.0001 0.0001 0.0005 0.0011 -0.0002 -0.0006 0.0001 17. H 0.0001 0.0004 0.0005 0.0000 -0.0008 -0.0006 0.0003 0.0011 -0.0011 18. C -0.0001 -0.0001 0.0007 0.0002 0.0005 0.0032 0.0010 0.0031 -0.0009 19. H -0.0001 0.0001 0.0004 0.0001 0.0006 -0.0007 0.0000 0.0004 0.0007 20. H 0.0001 -0.0005 0.0000 0.0000 0.0001 -0.0001 0.0004 -0.0005 0.0003 21. H 0.0000 0.0001 -0.0002 0.0000 -0.0010 0.0030 0.0010 -0.0026 -0.0015 22. C 0.0028 -0.0030 -0.0023 -0.0010 0.0171 -0.0108 0.0032 0.0123 -0.0417 23. H 0.0004 -0.0079 -0.0066 0.0010 -0.0180 -0.0134 -0.0053 -0.0139 -0.0018 24. C 0.0025 -0.0001 0.0076 0.0012 -0.0042 0.0373 -0.0022 0.0147 0.0349 25. H 0.0001 -0.0027 0.0002 0.0007 0.0018 0.0076 -0.0008 0.0170 0.0295 26. H -0.0004 0.0167 0.0005 0.0004 0.0019 0.0006 -0.0001 -0.0061 -0.0111 27. H 0.0023 -0.0017 0.0016 0.0000 -0.0053 -0.0062 -0.0013 -0.0086 0.0003 28. C -0.0011 -0.0009 0.0018 0.0024 -0.0077 0.0007 -0.0019 0.0005 0.0457 29. H -0.0007 -0.0004 0.0021 0.0013 0.0061 0.0017 -0.0005 -0.0051 0.0048 30. H -0.0002 -0.0067 -0.0006 -0.0039 -0.0055 0.0000 0.0007 -0.0002 0.0037 31. H 0.0011 0.0018 0.0010 0.0005 -0.0049 -0.0041 0.0025 -0.0033 -0.0001 32. C 0.0017 -0.0017 -0.0089 -0.0009 -0.0098 0.0050 -0.0046 -0.0231 0.0691 33. C 0.0015 0.0120 0.0055 0.0012 -0.0100 -0.0002 -0.0061 0.0061 -0.0089 34. C 0.0008 -0.0003 0.0018 0.0007 0.0045 0.0071 -0.0019 0.0027 0.0088 35. H -0.0001 0.0006 0.0005 0.0000 -0.0007 -0.0003 0.0002 0.0005 -0.0019 36. C -0.0017 -0.0179 -0.0062 -0.0008 0.0231 0.0013 0.0012 -0.0030 0.0063 37. C 0.0000 -0.0044 0.0002 -0.0003 0.0053 0.0018 0.0011 0.0021 0.0118 38. H -0.0001 0.0004 0.0004 0.0001 0.0011 0.0001 0.0012 -0.0013 -0.0018 39. C 0.0017 0.0184 0.0060 0.0017 -0.0171 0.0010 0.0112 -0.0025 -0.0082 40. C -0.0017 0.0000 -0.0016 -0.0028 -0.0132 0.0096 -0.0071 0.0044 0.0042 41. H 0.0002 0.0001 0.0006 0.0009 0.0086 -0.0003 0.0051 0.0020 -0.0001 42. C 0.0013 0.0022 0.0019 0.0025 0.0074 -0.0010 -0.0077 -0.0011 -0.0038 43. H -0.0018 -0.0005 -0.0036 -0.0017 -0.0104 0.0002 -0.0002 0.0005 0.0007 44. H 0.0000 0.0001 0.0004 0.0004 0.0006 -0.0020 -0.0025 -0.0007 -0.0006 45. H 0.0005 -0.0002 0.0000 0.0013 0.0071 0.0032 -0.0009 0.0002 0.0007 46. C 0.0002 0.0024 0.0012 -0.0004 -0.0013 -0.0053 0.0025 -0.0002 -0.0030 47. H -0.0002 -0.0002 -0.0004 -0.0008 -0.0029 0.0033 -0.0002 0.0012 0.0008 48. H 0.0001 0.0011 0.0005 0.0003 -0.0004 -0.0022 -0.0017 -0.0015 -0.0015 49. H 0.0003 0.0001 -0.0002 0.0004 0.0021 0.0006 0.0002 -0.0034 -0.0007 50. C 0.0000 0.0001 -0.0007 0.0000 -0.0014 0.0004 0.0040 0.0019 0.0022 51. H 0.0006 0.0024 -0.0030 0.0001 0.0014 -0.0003 0.0014 -0.0012 0.0060 52. C 0.0004 0.0016 0.0020 0.0002 0.0019 0.0003 0.0021 0.0025 -0.0014 53. H 0.0000 -0.0002 0.0004 0.0001 0.0021 0.0007 0.0008 -0.0001 0.0000 54. H 0.0001 0.0008 0.0004 0.0001 -0.0001 -0.0009 0.0004 0.0002 -0.0012 55. H 0.0000 0.0003 0.0002 0.0000 0.0011 0.0001 0.0003 -0.0004 0.0014 56. C 0.0012 0.0060 0.0024 0.0006 0.0036 -0.0032 0.0031 -0.0039 -0.0010 57. H 0.0001 0.0000 -0.0002 0.0001 -0.0002 0.0020 -0.0004 -0.0016 0.0009 58. H 0.0001 -0.0005 -0.0003 0.0000 0.0015 -0.0007 0.0012 -0.0009 0.0004 59. H 0.0005 -0.0010 0.0027 0.0006 0.0189 -0.0077 0.0043 0.0021 -0.0012 60. C 0.0191 -0.0260 0.0207 0.0004 0.0200 -0.0179 0.0023 0.0334 -0.0120 61. C 0.0001 0.0075 0.0004 0.0008 -0.0157 0.0017 0.0058 0.0025 -0.0019 62. C 0.0010 -0.0048 -0.0010 -0.0010 -0.0020 -0.0065 0.0037 0.0045 -0.0005 63. H -0.0003 0.0019 0.0003 0.0002 0.0003 0.0007 0.0011 -0.0005 0.0008 64. C 0.0023 -0.0041 0.0026 0.0017 0.0086 -0.0027 0.0008 0.0006 -0.0011 65. C 0.0043 -0.0063 0.0038 0.0000 0.0060 -0.0101 0.0028 0.0071 -0.0015 66. H -0.0011 0.0009 0.0002 -0.0003 0.0016 0.0016 0.0013 -0.0014 0.0001 67. C -0.0061 0.0050 -0.0023 -0.0049 -0.0217 -0.0112 0.0226 -0.0009 0.0005 68. C 0.0026 -0.0101 -0.0092 0.0031 0.0225 -0.0062 0.0012 0.0084 0.0073 69. H 0.0018 -0.0036 0.0014 0.0029 0.0194 0.0208 -0.0067 -0.0142 -0.0048 70. C -0.0006 -0.0053 -0.0066 -0.0005 -0.0193 0.0092 0.0003 -0.0006 -0.0021 71. H -0.0005 -0.0111 0.0030 -0.0012 0.0010 0.0001 0.0011 0.0000 -0.0004 72. H -0.0008 0.0018 0.0011 0.0013 0.0042 0.0045 -0.0020 0.0013 0.0005 73. H 0.0007 0.0028 0.0009 0.0010 -0.0004 -0.0024 0.0006 -0.0017 0.0006 74. C -0.0004 0.0021 0.0013 -0.0001 -0.0062 0.0101 -0.0028 -0.0005 -0.0022 75. H 0.0004 -0.0028 0.0001 0.0006 0.0053 -0.0018 0.0000 -0.0016 -0.0003 76. H -0.0008 0.0013 0.0009 -0.0002 -0.0027 -0.0004 0.0009 0.0024 0.0014 77. H 0.0000 0.0005 0.0005 0.0012 -0.0010 0.0023 -0.0019 0.0011 0.0009 78. C -0.0056 -0.0175 0.0014 -0.0047 0.0279 -0.0019 0.0067 0.0095 -0.0038 79. H 0.0012 -0.0029 -0.0022 0.0007 -0.0039 -0.0016 -0.0011 -0.0012 0.0011 80. C 0.0015 0.0011 0.0017 0.0011 0.0055 0.0008 0.0015 -0.0024 0.0009 81. H 0.0003 0.0010 0.0000 0.0004 0.0012 0.0006 0.0001 -0.0006 0.0000 82. H 0.0000 0.0021 0.0007 -0.0003 -0.0037 -0.0008 0.0010 -0.0002 0.0001 83. H -0.0006 -0.0033 -0.0003 -0.0005 0.0024 -0.0004 -0.0002 0.0015 -0.0004 84. C -0.0001 -0.0034 0.0073 -0.0012 0.0082 -0.0047 0.0056 0.0130 -0.0064 85. H -0.0001 0.0000 -0.0009 -0.0009 -0.0060 -0.0015 0.0012 -0.0020 0.0018 86. H 0.0005 0.0008 0.0005 0.0011 0.0113 -0.0008 0.0007 0.0004 -0.0012 87. H 0.0004 0.0007 -0.0010 0.0000 0.0166 -0.0038 0.0034 0.0014 -0.0023 88. C 0.1642 0.0022 -0.0436 -0.0253 0.1074 -0.0727 -0.0593 -0.1270 0.0081 89. C 0.0786 0.1349 -0.0007 0.0043 -0.2308 -0.1078 -0.0166 -0.0269 -0.0416 90. C 1.7998 0.3035 -0.1156 -0.0093 -0.0664 -0.0304 -0.0238 -0.0674 0.0134 91. H 0.0000 0.0881 0.1303 -0.0100 0.0387 0.0062 0.0081 -0.0364 0.0044 92. C 0.0881 0.0000 -1.3301 -0.0734 -0.1364 -0.0482 -0.0150 0.0303 -0.0114 93. C 0.1303 -1.3301 0.0000 -0.2669 0.5540 -0.0312 0.0054 -0.0445 0.0030 94. H -0.0100 -0.0734 -0.2669 0.0000 -0.0007 0.0012 0.0027 0.0059 -0.0010 95. C 0.0387 -0.1364 0.5540 -0.0007 0.0000 0.0012 0.0277 0.0162 0.0018 96. C 0.0062 -0.0482 -0.0312 0.0012 0.0012 0.0000 -0.1199 -1.2820 -0.0265 97. H 0.0081 -0.0150 0.0054 0.0027 0.0277 -0.1199 0.0000 -0.0606 -0.0300 98. C -0.0364 0.0303 -0.0445 0.0059 0.0162 -1.2820 -0.0606 0.0000 0.2643 99. H 0.0044 -0.0114 0.0030 -0.0010 0.0018 -0.0265 -0.0300 0.2643 0.0000 100. H 0.0058 0.0119 0.0037 -0.0017 0.0073 0.0494 -0.0380 1.2883 0.0161 101. H 0.0043 0.0045 -0.0041 0.0029 0.0022 -0.0007 0.0708 1.1869 0.0129 102. C -0.0174 0.0226 0.0025 0.0011 -0.0033 0.4467 0.0206 0.0499 0.0519 103. H -0.0031 0.0023 -0.0026 0.0004 -0.0054 0.0156 0.0720 0.0064 0.0089 104. H -0.0025 0.0105 0.0147 0.0007 0.0079 0.0498 -0.0332 0.0108 0.0188 105. H 0.0051 -0.0077 -0.0022 -0.0005 -0.0016 -0.0125 -0.0299 -0.0556 -0.0297 106. C 0.0206 -0.1464 -0.0306 -0.1053 -1.4271 0.0246 -0.0048 -0.0458 0.0071 107. H 0.0017 0.0219 -0.0082 0.0065 -0.0394 0.0015 0.0012 -0.0023 -0.0015 108. C 0.0040 -0.0006 0.0691 0.0129 -0.0767 -0.0121 0.0043 0.0121 0.0003 109. H -0.0011 0.0010 -0.0027 0.0067 0.0029 -0.0011 0.0010 0.0014 -0.0004 110. H 0.0000 -0.0061 -0.0144 0.0003 -0.0383 0.0015 -0.0003 -0.0023 0.0008 111. H 0.0013 0.0085 -0.0101 0.0012 0.0182 -0.0008 0.0006 -0.0013 -0.0003 112. C 0.0050 -0.0047 -0.0030 0.0156 0.0181 -0.0046 0.0075 0.0061 0.0024 113. H 0.0019 -0.0038 -0.0062 0.0056 0.0093 -0.0007 -0.0005 0.0011 -0.0004 114. H -0.0013 0.0033 0.0053 0.0030 -0.0500 0.0024 0.0002 -0.0047 0.0000 115. H -0.0003 0.0026 -0.0118 0.0033 0.0070 -0.0028 0.0039 0.0022 0.0027 116. H 0.0002 0.0002 0.0006 0.0001 -0.0010 -0.0001 -0.0006 -0.0010 -0.0001 117. H -0.0582 0.9478 -0.0441 -0.0689 0.0849 0.0271 0.0159 0.0024 0.0012 118. H 0.0003 -0.0016 -0.0005 0.0000 0.0001 -0.0003 -0.0007 0.0008 0.0001 119. H -0.0001 -0.0006 -0.0005 -0.0002 -0.0003 0.0010 -0.0008 0.0001 0.0023 Atom 100 101 102 103 104 105 106 107 108 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0011 -0.0053 0.0014 -0.0002 -0.0055 0.0114 -0.0322 -0.0594 0.0226 2. P 0.0318 0.0027 0.0035 -0.0096 0.0043 0.0050 -0.0101 -0.0019 0.0433 3. P 0.0099 0.0059 0.0395 0.0256 0.0002 0.0320 0.0265 0.0172 0.0191 4. C -0.0029 0.0043 -0.0010 -0.0044 0.0003 0.0038 -0.0133 0.0001 0.0036 5. C -0.0052 0.0029 -0.0020 0.0021 -0.0016 0.0005 0.0030 0.0004 -0.0040 6. C -0.0010 -0.0021 0.0005 0.0013 0.0004 -0.0010 0.0017 0.0014 -0.0025 7. H 0.0001 -0.0003 0.0003 -0.0003 0.0001 0.0002 -0.0002 0.0008 -0.0008 8. C 0.0006 -0.0016 -0.0005 -0.0027 0.0020 -0.0007 -0.0020 0.0032 0.0075 9. C 0.0008 0.0000 -0.0009 -0.0001 -0.0001 0.0022 0.0000 0.0013 0.0010 10. H 0.0000 0.0003 -0.0002 -0.0005 0.0002 0.0002 0.0001 0.0003 0.0004 11. C -0.0034 0.0006 -0.0050 0.0012 -0.0022 0.0018 -0.0077 0.0033 -0.0037 12. C -0.0023 0.0045 0.0012 -0.0010 0.0007 -0.0009 -0.0044 -0.0022 0.0047 13. H -0.0012 -0.0015 0.0005 -0.0006 0.0001 0.0007 -0.0038 0.0001 -0.0025 14. C -0.0022 0.0008 -0.0004 -0.0002 0.0002 0.0002 0.0017 0.0007 -0.0018 15. H 0.0010 0.0001 -0.0001 0.0000 0.0000 0.0001 0.0023 0.0000 0.0005 16. H -0.0003 0.0001 0.0003 -0.0003 0.0001 0.0000 0.0000 -0.0005 0.0005 17. H -0.0012 0.0002 0.0001 0.0002 0.0001 -0.0002 0.0002 0.0010 -0.0019 18. C -0.0051 0.0012 -0.0019 0.0005 -0.0003 0.0007 0.0009 0.0025 -0.0028 19. H 0.0019 -0.0011 0.0000 0.0001 -0.0001 0.0000 -0.0001 0.0003 -0.0012 20. H 0.0011 -0.0002 0.0003 0.0001 -0.0002 0.0001 0.0001 -0.0006 0.0000 21. H -0.0087 0.0030 -0.0013 -0.0001 0.0002 0.0004 0.0009 0.0012 0.0006 22. C -0.0005 0.0032 0.0013 0.0013 -0.0001 0.0019 0.0000 0.0042 0.0049 23. H 0.0010 -0.0043 0.0039 -0.0007 0.0000 -0.0020 0.0057 -0.0046 0.0018 24. C 0.0086 -0.0071 -0.0123 -0.0015 -0.0036 0.0081 0.0006 -0.0032 -0.0001 25. H 0.0008 -0.0033 -0.0017 -0.0002 -0.0012 0.0018 -0.0007 -0.0004 0.0015 26. H 0.0016 -0.0001 0.0006 0.0001 0.0008 -0.0005 0.0020 -0.0012 0.0006 27. H -0.0012 0.0008 0.0001 0.0002 0.0003 -0.0012 0.0024 0.0003 -0.0027 28. C -0.0030 -0.0098 0.0052 0.0022 0.0000 -0.0024 -0.0098 -0.0070 -0.0024 29. H 0.0016 0.0001 -0.0013 0.0001 -0.0008 0.0006 -0.0025 -0.0017 0.0046 30. H -0.0005 -0.0007 0.0006 -0.0004 0.0000 0.0002 0.0012 -0.0022 -0.0033 31. H -0.0015 0.0008 0.0016 -0.0004 0.0009 -0.0004 0.0051 0.0041 -0.0041 32. C -0.0025 -0.0087 0.0054 0.0096 0.0000 -0.0046 -0.0039 -0.0039 0.0157 33. C -0.0004 -0.0008 0.0063 0.0002 0.0021 0.0001 0.0070 0.0059 -0.0170 34. C -0.0006 -0.0025 -0.0045 0.0003 -0.0011 -0.0004 0.0082 -0.0007 -0.0028 35. H 0.0000 0.0007 -0.0001 -0.0004 0.0001 0.0001 0.0007 0.0005 -0.0006 36. C 0.0017 0.0011 -0.0017 0.0017 -0.0033 0.0006 0.0011 -0.0090 0.0194 37. C 0.0005 -0.0034 0.0043 0.0032 -0.0006 -0.0013 0.0022 0.0035 0.0035 38. H -0.0001 0.0015 -0.0001 -0.0007 0.0002 0.0004 0.0019 0.0004 -0.0002 39. C 0.0002 0.0030 -0.0001 -0.0040 0.0034 0.0005 0.0169 -0.0018 -0.0174 40. C -0.0021 -0.0020 -0.0039 0.0023 -0.0034 -0.0015 -0.0036 -0.0019 -0.0004 41. H -0.0013 -0.0006 -0.0021 -0.0008 -0.0009 -0.0001 0.0057 0.0008 0.0009 42. C 0.0014 0.0003 0.0015 -0.0005 -0.0006 -0.0017 0.0065 -0.0002 0.0004 43. H -0.0012 0.0007 -0.0010 0.0004 -0.0014 -0.0007 -0.0102 0.0058 0.0009 44. H 0.0001 0.0000 -0.0006 0.0013 -0.0019 -0.0017 0.0004 0.0007 0.0008 45. H 0.0007 -0.0024 0.0012 -0.0004 0.0007 0.0010 0.0039 -0.0003 -0.0001 46. C -0.0030 0.0009 -0.0003 0.0005 -0.0010 0.0004 0.0013 -0.0005 -0.0035 47. H 0.0010 -0.0006 -0.0006 0.0001 -0.0001 0.0000 -0.0017 0.0007 0.0012 48. H -0.0016 0.0005 -0.0008 -0.0003 -0.0009 0.0000 0.0007 0.0000 -0.0012 49. H -0.0021 0.0005 0.0004 0.0001 0.0001 0.0003 0.0021 -0.0001 0.0003 50. C 0.0000 0.0031 -0.0050 -0.0012 -0.0003 0.0009 0.0047 0.0003 -0.0011 51. H 0.0002 0.0001 0.0008 0.0005 0.0002 -0.0004 -0.0068 -0.0011 0.0010 52. C -0.0006 0.0006 0.0001 0.0001 -0.0001 -0.0002 0.0058 -0.0030 -0.0017 53. H -0.0001 0.0001 0.0005 0.0002 -0.0001 0.0001 0.0019 -0.0001 0.0004 54. H 0.0000 0.0000 0.0005 -0.0001 0.0002 0.0000 0.0009 -0.0008 -0.0011 55. H -0.0002 0.0003 -0.0007 -0.0003 0.0001 0.0001 0.0021 0.0025 -0.0005 56. C -0.0009 -0.0009 0.0049 0.0011 0.0009 -0.0007 0.0142 -0.0087 -0.0050 57. H 0.0000 -0.0002 0.0009 0.0004 0.0000 -0.0003 -0.0019 0.0034 0.0023 58. H 0.0000 -0.0001 0.0006 0.0003 -0.0001 0.0001 0.0020 -0.0012 0.0009 59. H 0.0000 0.0006 0.0021 0.0007 0.0008 0.0012 0.0096 -0.0036 0.0010 60. C 0.0013 0.0222 -0.0138 0.0107 -0.0096 -0.0073 0.0387 -0.0229 0.0023 61. C 0.0007 0.0019 -0.0081 -0.0016 -0.0018 -0.0196 0.0093 0.0078 -0.0213 62. C -0.0014 0.0036 0.0126 0.0040 0.0015 -0.0012 0.0015 0.0029 0.0139 63. H 0.0000 -0.0008 0.0033 -0.0003 0.0013 -0.0006 -0.0005 0.0010 -0.0037 64. C 0.0013 -0.0004 -0.0065 -0.0009 -0.0024 0.0004 0.0021 -0.0086 0.0417 65. C -0.0001 0.0049 -0.0060 0.0020 -0.0024 -0.0020 -0.0089 -0.0279 0.0160 66. H 0.0001 -0.0008 0.0001 -0.0003 0.0002 0.0007 -0.0033 0.0014 0.0005 67. C -0.0010 -0.0001 0.0054 -0.0004 0.0007 0.0039 -0.0283 -0.0367 -0.0012 68. C -0.0039 -0.0001 0.0831 0.0149 0.0170 -0.0077 0.0027 -0.0187 0.0117 69. H 0.0018 -0.0024 -0.0569 -0.0112 -0.0099 0.0326 0.0110 -0.0040 0.0050 70. C -0.0015 0.0007 -0.0144 -0.0008 -0.0032 -0.0041 0.0020 0.0033 -0.0167 71. H -0.0001 0.0008 -0.0029 -0.0008 -0.0004 0.0010 0.0043 0.0023 0.0307 72. H -0.0003 -0.0004 -0.0015 -0.0025 0.0001 -0.0053 0.0005 -0.0015 -0.0050 73. H -0.0008 0.0000 0.0062 0.0019 0.0010 -0.0003 0.0009 0.0000 -0.0121 74. C -0.0013 -0.0002 -0.0023 -0.0096 -0.0079 0.0091 -0.0040 0.0038 -0.0015 75. H 0.0005 -0.0002 -0.0076 -0.0006 0.0007 0.0008 0.0023 -0.0030 0.0029 76. H -0.0008 -0.0001 0.0154 -0.0007 -0.0008 -0.0076 -0.0028 0.0020 0.0004 77. H -0.0002 -0.0003 0.0052 0.0014 -0.0001 0.0000 -0.0015 0.0010 -0.0026 78. C 0.0010 0.0022 -0.0010 0.0035 -0.0048 0.0031 -0.0251 -0.0181 0.0201 79. H 0.0014 -0.0004 0.0007 0.0006 -0.0004 0.0004 -0.0084 -0.0040 0.0057 80. C 0.0005 -0.0016 0.0029 -0.0006 0.0009 -0.0001 0.0050 0.0097 0.0006 81. H 0.0004 -0.0003 0.0005 -0.0002 0.0002 -0.0002 0.0010 -0.0022 -0.0005 82. H -0.0005 0.0003 -0.0005 0.0000 0.0001 0.0002 0.0013 0.0023 -0.0020 83. H 0.0004 0.0002 -0.0004 0.0005 -0.0007 0.0001 -0.0034 -0.0033 0.0039 84. C 0.0010 0.0015 0.0029 0.0004 0.0002 0.0005 -0.0148 0.0045 0.0069 85. H -0.0002 0.0007 -0.0003 0.0007 -0.0002 -0.0001 -0.0006 -0.0048 0.0017 86. H 0.0003 -0.0006 0.0009 0.0001 0.0001 0.0004 0.0019 -0.0017 -0.0014 87. H -0.0001 0.0005 0.0001 0.0005 -0.0001 0.0008 -0.0275 0.0279 0.0063 88. C -0.0022 -0.0010 0.0227 0.0141 -0.0151 0.0067 -0.0801 0.0459 0.0546 89. C 0.0611 -0.0196 0.1402 -0.0152 0.0840 0.0098 -0.0938 -0.0304 -0.0025 90. C 0.0397 -0.0190 -0.0172 -0.0168 0.0062 0.0129 -0.0102 -0.0001 -0.0313 91. H 0.0058 0.0043 -0.0174 -0.0031 -0.0025 0.0051 0.0206 0.0017 0.0040 92. C 0.0119 0.0045 0.0226 0.0023 0.0105 -0.0077 -0.1464 0.0219 -0.0006 93. C 0.0037 -0.0041 0.0025 -0.0026 0.0147 -0.0022 -0.0306 -0.0082 0.0691 94. H -0.0017 0.0029 0.0011 0.0004 0.0007 -0.0005 -0.1053 0.0065 0.0129 95. C 0.0073 0.0022 -0.0033 -0.0054 0.0079 -0.0016 -1.4271 -0.0394 -0.0767 96. C 0.0494 -0.0007 0.4467 0.0156 0.0498 -0.0125 0.0246 0.0015 -0.0121 97. H -0.0380 0.0708 0.0206 0.0720 -0.0332 -0.0299 -0.0048 0.0012 0.0043 98. C 1.2883 1.1869 0.0499 0.0064 0.0108 -0.0556 -0.0458 -0.0023 0.0121 99. H 0.0161 0.0129 0.0519 0.0089 0.0188 -0.0297 0.0071 -0.0015 0.0003 100. H 0.0000 0.0399 -0.0182 -0.0003 -0.0112 0.0123 -0.0090 -0.0006 0.0011 101. H 0.0399 0.0000 0.0002 0.0028 -0.0021 0.0084 0.0011 0.0008 0.0012 102. C -0.0182 0.0002 0.0000 1.0252 1.4307 -0.7303 -0.0057 0.0012 -0.0080 103. H -0.0003 0.0028 1.0252 0.0000 0.0340 0.0170 0.0022 0.0020 -0.0052 104. H -0.0112 -0.0021 1.4307 0.0340 0.0000 0.0237 -0.0044 -0.0021 0.0038 105. H 0.0123 0.0084 -0.7303 0.0170 0.0237 0.0000 0.0036 0.0008 -0.0009 106. C -0.0090 0.0011 -0.0057 0.0022 -0.0044 0.0036 0.0000 0.0414 -0.3578 107. H -0.0006 0.0008 0.0012 0.0020 -0.0021 0.0008 0.0414 0.0000 0.0010 108. C 0.0011 0.0012 -0.0080 -0.0052 0.0038 -0.0009 -0.3578 0.0010 0.0000 109. H 0.0001 0.0005 -0.0004 -0.0003 0.0003 -0.0003 0.0047 -0.0449 0.6182 110. H 0.0000 0.0002 0.0009 0.0013 -0.0016 0.0005 -0.0735 -0.0375 -0.8854 111. H 0.0000 -0.0006 0.0010 -0.0004 0.0012 -0.0002 -0.0067 0.1013 0.7684 112. C 0.0027 -0.0021 0.0033 0.0011 0.0019 -0.0012 0.4818 -0.0114 0.1916 113. H 0.0011 -0.0004 0.0011 0.0005 -0.0007 0.0001 -0.0057 0.1012 -0.0475 114. H -0.0023 0.0010 -0.0014 -0.0004 0.0004 0.0004 -0.0540 -0.0446 -0.0003 115. H 0.0008 0.0001 0.0001 0.0005 0.0004 0.0008 0.0359 -0.0412 0.1164 116. H 0.0000 0.0003 -0.0006 0.0000 0.0000 -0.0002 -0.0003 0.0008 -0.0001 117. H -0.0044 0.0025 -0.0070 0.0027 -0.0052 0.0011 -0.0545 0.0226 0.0013 118. H -0.0001 0.0004 0.0023 0.0008 0.0003 -0.0006 0.0021 0.0002 -0.0051 119. H -0.0001 -0.0005 -0.0005 0.0002 -0.0002 -0.0001 -0.0009 0.0014 0.0009 Atom 109 110 111 112 113 114 115 116 117 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0033 -0.0061 -0.0178 -0.0845 0.0057 -0.0102 -0.0343 0.0014 0.0003 2. P 0.0082 0.0010 -0.0101 -0.0637 0.0136 0.0056 0.0156 0.0374 -0.0036 3. P -0.0135 -0.0134 0.0191 -0.0099 0.0059 -0.0001 0.0210 -0.0004 0.0248 4. C -0.0006 -0.0009 -0.0002 -0.0025 0.0014 -0.0017 0.0029 0.0142 0.0005 5. C -0.0011 -0.0004 0.0018 0.0127 -0.0022 -0.0002 0.0009 0.1297 -0.0004 6. C -0.0001 0.0000 0.0005 0.0015 -0.0013 0.0005 -0.0020 0.0234 -0.0013 7. H -0.0002 -0.0001 0.0004 0.0019 -0.0003 -0.0001 0.0001 -0.0598 0.0000 8. C 0.0016 0.0003 -0.0024 -0.0131 0.0024 0.0008 0.0017 1.3155 -0.0013 9. C 0.0000 -0.0001 0.0005 -0.0003 0.0007 -0.0006 0.0012 0.0213 0.0026 10. H 0.0002 -0.0001 0.0000 -0.0009 0.0002 0.0002 0.0001 -0.0622 0.0000 11. C -0.0016 0.0001 0.0013 0.0064 0.0004 -0.0021 0.0013 0.1236 0.0016 12. C 0.0005 0.0001 -0.0016 -0.0107 0.0017 0.0000 0.0000 -0.0022 -0.0002 13. H -0.0011 -0.0007 0.0012 0.0035 -0.0003 -0.0014 -0.0019 0.0214 -0.0001 14. C 0.0001 0.0002 -0.0003 -0.0017 0.0003 0.0001 0.0010 -0.0034 -0.0003 15. H 0.0003 -0.0001 0.0000 0.0005 0.0001 0.0004 -0.0001 0.0012 0.0000 16. H 0.0002 0.0000 -0.0002 -0.0016 0.0003 0.0001 0.0007 -0.0051 -0.0002 17. H -0.0003 0.0001 0.0003 0.0015 -0.0004 -0.0001 -0.0007 0.0022 0.0000 18. C -0.0006 0.0000 0.0011 0.0047 -0.0010 -0.0002 -0.0014 0.0029 0.0002 19. H -0.0002 0.0000 0.0004 0.0020 -0.0003 -0.0001 -0.0004 0.0027 0.0001 20. H 0.0000 -0.0001 0.0001 -0.0001 0.0001 0.0000 0.0003 -0.0041 -0.0002 21. H 0.0001 0.0002 -0.0004 -0.0020 0.0001 0.0003 -0.0002 0.0010 0.0001 22. C 0.0013 -0.0017 0.0002 -0.0032 0.0017 -0.0003 0.0044 -0.0250 -0.0003 23. H 0.0010 -0.0001 -0.0005 -0.0105 0.0045 0.0009 -0.0027 0.0220 -0.0019 24. C -0.0003 0.0007 -0.0005 0.0026 -0.0005 0.0010 -0.0010 0.0055 -0.0102 25. H -0.0002 -0.0002 0.0002 0.0014 0.0001 -0.0001 0.0003 0.0012 -0.0027 26. H 0.0002 -0.0003 0.0000 0.0009 -0.0007 0.0002 0.0010 -0.0043 0.0120 27. H 0.0000 0.0006 -0.0002 -0.0001 0.0002 0.0000 -0.0001 0.0030 -0.0022 28. C 0.0015 -0.0006 0.0005 -0.0272 0.0049 0.0025 -0.0207 -0.0008 -0.0016 29. H -0.0001 -0.0002 -0.0002 -0.0001 0.0008 -0.0009 0.0029 0.0027 -0.0006 30. H 0.0011 -0.0007 -0.0002 -0.0083 -0.0025 0.0031 -0.0080 -0.0052 0.0025 31. H 0.0006 0.0001 -0.0004 -0.0149 0.0008 0.0001 -0.0070 0.0018 -0.0009 32. C 0.0016 0.0010 -0.0041 -0.0279 0.0056 0.0033 0.0135 -0.0011 0.0014 33. C -0.0003 0.0021 0.0000 -0.0005 0.0015 0.0011 -0.0001 -0.0040 -0.0003 34. C -0.0005 0.0004 0.0017 0.0201 -0.0029 -0.0003 0.0037 -0.0040 -0.0001 35. H 0.0000 0.0001 0.0001 0.0007 0.0000 0.0002 0.0004 0.0002 0.0000 36. C 0.0015 -0.0031 0.0002 -0.0013 -0.0007 0.0019 0.0067 0.0064 0.0008 37. C 0.0009 -0.0002 0.0001 -0.0062 0.0013 0.0016 0.0018 0.0009 0.0005 38. H 0.0001 0.0001 0.0001 0.0007 0.0001 0.0000 0.0003 0.0002 -0.0001 39. C 0.0003 0.0034 -0.0003 0.0032 -0.0002 0.0011 0.0055 -0.0061 -0.0013 40. C -0.0003 -0.0004 -0.0002 0.0079 -0.0009 -0.0004 0.0029 0.0007 0.0004 41. H 0.0008 0.0007 0.0001 0.0048 -0.0006 0.0013 0.0056 -0.0011 -0.0008 42. C 0.0003 -0.0003 -0.0009 -0.0059 0.0007 0.0000 -0.0012 -0.0014 -0.0016 43. H -0.0001 -0.0014 0.0013 -0.0035 0.0008 0.0005 -0.0013 0.0002 0.0017 44. H -0.0002 0.0001 -0.0002 0.0007 -0.0003 -0.0004 -0.0001 -0.0001 -0.0003 45. H 0.0000 0.0001 0.0003 0.0011 0.0001 0.0001 0.0004 0.0001 -0.0004 46. C 0.0003 0.0002 0.0000 0.0035 -0.0003 0.0001 -0.0002 -0.0066 0.0006 47. H 0.0002 -0.0001 -0.0003 -0.0014 0.0003 0.0002 0.0009 0.0007 0.0001 48. H 0.0000 0.0003 0.0001 0.0003 0.0001 -0.0001 0.0002 0.0003 -0.0001 49. H 0.0000 -0.0001 0.0001 0.0018 -0.0003 0.0001 0.0013 -0.0002 -0.0001 50. C -0.0002 0.0003 0.0004 0.0100 -0.0015 0.0005 0.0058 -0.0014 0.0005 51. H 0.0000 -0.0009 0.0025 -0.0071 0.0032 -0.0014 -0.0031 -0.0006 0.0014 52. C -0.0002 0.0010 -0.0002 0.0067 -0.0019 0.0012 0.0005 0.0093 -0.0005 53. H 0.0002 0.0000 0.0000 -0.0003 0.0001 0.0003 0.0000 0.0016 -0.0001 54. H 0.0000 0.0001 0.0000 -0.0002 0.0002 0.0000 -0.0005 0.0043 0.0000 55. H 0.0000 0.0001 0.0003 0.0023 -0.0003 -0.0001 0.0005 -0.0025 0.0001 56. C 0.0013 0.0012 -0.0001 -0.0084 0.0022 0.0005 -0.0053 -0.0004 -0.0006 57. H 0.0000 0.0002 -0.0003 -0.0007 0.0002 0.0006 0.0019 -0.0005 -0.0001 58. H 0.0004 -0.0001 -0.0001 -0.0037 0.0005 -0.0001 -0.0024 -0.0001 0.0000 59. H 0.0003 -0.0003 0.0002 -0.0068 0.0022 -0.0020 -0.0061 -0.0001 0.0003 60. C -0.0043 -0.0041 -0.0045 -0.0279 -0.0073 0.0118 -0.0056 -0.0037 -0.0057 61. C -0.0223 -0.0006 0.0067 0.0067 0.0016 -0.0004 0.0035 0.0004 -0.0008 62. C 0.0027 -0.0015 -0.0028 -0.0077 -0.0012 0.0015 0.0016 -0.0010 0.0001 63. H 0.0004 0.0019 0.0019 0.0027 -0.0001 -0.0007 0.0012 0.0002 0.0001 64. C 0.0248 0.0014 -0.0031 0.0003 -0.0016 0.0017 0.0006 -0.0002 -0.0012 65. C 0.0040 0.0042 -0.0021 -0.0032 -0.0018 -0.0002 0.0005 -0.0003 0.0001 66. H 0.0007 -0.0014 0.0005 0.0012 0.0001 -0.0009 0.0009 0.0001 0.0003 67. C 0.0016 -0.0051 -0.0035 -0.0177 0.0033 -0.0016 -0.0003 -0.0004 0.0024 68. C -0.0088 0.0020 -0.0026 0.0066 -0.0031 0.0029 0.0006 0.0001 -0.0026 69. H 0.0007 -0.0004 0.0000 -0.0016 -0.0005 0.0015 -0.0002 0.0005 -0.0007 70. C -0.0424 0.0131 0.0059 0.0023 0.0003 -0.0011 0.0045 0.0001 0.0041 71. H 0.0281 0.0027 -0.0010 0.0069 0.0015 -0.0031 0.0025 -0.0001 0.0023 72. H 0.0006 -0.0047 -0.0005 0.0002 -0.0002 0.0018 -0.0009 0.0000 0.0004 73. H 0.0042 0.0020 -0.0003 0.0006 -0.0006 -0.0010 0.0017 0.0001 -0.0012 74. C -0.0016 0.0059 0.0010 0.0003 -0.0004 -0.0018 0.0016 0.0000 0.0000 75. H 0.0023 -0.0001 -0.0002 -0.0015 -0.0003 0.0009 -0.0003 0.0000 -0.0004 76. H -0.0010 0.0019 -0.0005 0.0010 0.0011 -0.0011 0.0002 0.0000 0.0004 77. H 0.0019 -0.0012 0.0019 -0.0007 -0.0003 0.0001 0.0003 -0.0001 -0.0004 78. C 0.0026 -0.0089 0.0036 0.0150 0.0002 -0.0051 0.0053 -0.0013 0.0035 79. H -0.0011 -0.0006 -0.0012 -0.0014 -0.0025 0.0002 0.0047 0.0014 0.0000 80. C 0.0016 0.0005 -0.0011 -0.0034 -0.0005 -0.0005 -0.0007 0.0002 -0.0014 81. H 0.0001 -0.0001 0.0001 0.0010 -0.0013 0.0021 -0.0001 0.0000 -0.0002 82. H 0.0000 0.0006 -0.0005 0.0002 0.0009 -0.0013 -0.0014 0.0002 0.0000 83. H 0.0000 -0.0010 -0.0001 0.0007 -0.0002 -0.0004 -0.0003 -0.0001 0.0001 84. C 0.0021 0.0002 -0.0088 -0.0014 0.0059 -0.0178 -0.0027 0.0011 -0.0015 85. H -0.0006 -0.0022 0.0013 0.0068 0.0006 -0.0019 0.0005 -0.0001 0.0006 86. H -0.0003 -0.0005 0.0014 0.0033 0.0002 0.0002 -0.0025 0.0003 0.0005 87. H -0.0003 -0.0035 0.0003 -0.0152 -0.0007 -0.0040 0.0007 0.0001 0.0000 88. C 0.0039 -0.0117 -0.0012 -0.0340 -0.0152 0.0101 -0.0028 -0.0015 0.0228 89. C 0.0020 -0.0035 -0.0036 -0.0026 0.0015 -0.0083 0.0060 -0.0014 0.0809 90. C -0.0029 0.0051 -0.0009 0.0129 0.0019 -0.0101 0.0011 -0.0003 -0.0152 91. H -0.0011 0.0000 0.0013 0.0050 0.0019 -0.0013 -0.0003 0.0002 -0.0582 92. C 0.0010 -0.0061 0.0085 -0.0047 -0.0038 0.0033 0.0026 0.0002 0.9478 93. C -0.0027 -0.0144 -0.0101 -0.0030 -0.0062 0.0053 -0.0118 0.0006 -0.0441 94. H 0.0067 0.0003 0.0012 0.0156 0.0056 0.0030 0.0033 0.0001 -0.0689 95. C 0.0029 -0.0383 0.0182 0.0181 0.0093 -0.0500 0.0070 -0.0010 0.0849 96. C -0.0011 0.0015 -0.0008 -0.0046 -0.0007 0.0024 -0.0028 -0.0001 0.0271 97. H 0.0010 -0.0003 0.0006 0.0075 -0.0005 0.0002 0.0039 -0.0006 0.0159 98. C 0.0014 -0.0023 -0.0013 0.0061 0.0011 -0.0047 0.0022 -0.0010 0.0024 99. H -0.0004 0.0008 -0.0003 0.0024 -0.0004 0.0000 0.0027 -0.0001 0.0012 100. H 0.0001 0.0000 0.0000 0.0027 0.0011 -0.0023 0.0008 0.0000 -0.0044 101. H 0.0005 0.0002 -0.0006 -0.0021 -0.0004 0.0010 0.0001 0.0003 0.0025 102. C -0.0004 0.0009 0.0010 0.0033 0.0011 -0.0014 0.0001 -0.0006 -0.0070 103. H -0.0003 0.0013 -0.0004 0.0011 0.0005 -0.0004 0.0005 0.0000 0.0027 104. H 0.0003 -0.0016 0.0012 0.0019 -0.0007 0.0004 0.0004 0.0000 -0.0052 105. H -0.0003 0.0005 -0.0002 -0.0012 0.0001 0.0004 0.0008 -0.0002 0.0011 106. C 0.0047 -0.0735 -0.0067 0.4818 -0.0057 -0.0540 0.0359 -0.0003 -0.0545 107. H -0.0449 -0.0375 0.1013 -0.0114 0.1012 -0.0446 -0.0412 0.0008 0.0226 108. C 0.6182 -0.8854 0.7684 0.1916 -0.0475 -0.0003 0.1164 -0.0001 0.0013 109. H 0.0000 0.0222 0.0288 0.0562 0.0179 0.0174 -0.0224 0.0000 0.0010 110. H 0.0222 0.0000 0.0104 -0.0086 -0.0053 -0.0117 0.0200 0.0001 -0.0049 111. H 0.0288 0.0104 0.0000 -0.0256 -0.0047 -0.0012 0.0152 0.0000 0.0036 112. C 0.0562 -0.0086 -0.0256 0.0000 0.6467 -0.8887 1.3800 -0.0003 0.0001 113. H 0.0179 -0.0053 -0.0047 0.6467 0.0000 0.0114 0.0363 0.0001 0.0037 114. H 0.0174 -0.0117 -0.0012 -0.8887 0.0114 0.0000 0.0182 0.0000 -0.0044 115. H -0.0224 0.0200 0.0152 1.3800 0.0363 0.0182 0.0000 -0.0002 0.0009 116. H 0.0000 0.0001 0.0000 -0.0003 0.0001 0.0000 -0.0002 0.0000 -0.0003 117. H 0.0010 -0.0049 0.0036 0.0001 0.0037 -0.0044 0.0009 -0.0003 0.0000 118. H 0.0009 0.0026 -0.0013 0.0005 -0.0001 0.0000 0.0000 -0.0001 -0.0001 119. H -0.0001 0.0000 0.0001 0.0006 0.0000 0.0000 0.0001 -0.0001 0.0001 Atom 118 119 ---- ------ ------ 1. Sn -0.0031 -0.0066 2. P -0.0012 -0.0136 3. P -0.0304 -0.0037 4. C 0.0007 -0.0036 5. C 0.0000 0.0052 6. C 0.0003 -0.0016 7. H 0.0003 0.0000 8. C -0.0005 -0.0057 9. C 0.0002 0.0038 10. H 0.0001 0.0004 11. C 0.0001 0.0057 12. C 0.0001 -0.0002 13. H 0.0005 -0.0003 14. C 0.0000 -0.0024 15. H -0.0002 0.0016 16. H 0.0000 0.0005 17. H 0.0001 -0.0006 18. C 0.0000 0.0007 19. H 0.0000 -0.0001 20. H 0.0000 0.0004 21. H -0.0001 -0.0001 22. C 0.0004 0.0000 23. H 0.0016 0.0005 24. C -0.0004 0.0002 25. H -0.0001 -0.0003 26. H 0.0001 -0.0001 27. H 0.0000 0.0004 28. C -0.0005 0.0029 29. H 0.0000 0.0006 30. H 0.0003 0.0003 31. H -0.0001 0.0002 32. C 0.0014 -0.0109 33. C 0.0025 -0.0532 34. C 0.0011 0.0375 35. H 0.0002 -0.0704 36. C -0.0012 -0.4642 37. C -0.0017 0.0238 38. H 0.0001 -0.0717 39. C 0.0018 -0.0512 40. C 0.0012 0.0107 41. H -0.0006 0.0172 42. C 0.0013 -0.0081 43. H 0.0001 0.0002 44. H 0.0005 -0.0045 45. H 0.0003 0.0041 46. C 0.0002 -0.0026 47. H 0.0001 0.0035 48. H 0.0000 -0.0048 49. H -0.0002 0.0007 50. C -0.0002 -0.0003 51. H 0.0006 0.0223 52. C 0.0001 0.0007 53. H 0.0000 0.0002 54. H 0.0001 -0.0046 55. H -0.0001 0.0043 56. C 0.0010 -0.0082 57. H 0.0001 0.0038 58. H 0.0000 -0.0040 59. H -0.0001 0.0008 60. C -0.0024 0.0018 61. C -0.0784 0.0003 62. C 0.0446 0.0001 63. H -0.0706 0.0000 64. C -0.8525 0.0003 65. C 0.0469 -0.0005 66. H -0.0754 -0.0001 67. C -0.0858 0.0021 68. C 0.0289 0.0013 69. H 0.0227 -0.0001 70. C -0.0005 0.0000 71. H 0.0000 0.0000 72. H -0.0048 -0.0001 73. H 0.0042 0.0000 74. C -0.0032 -0.0003 75. H 0.0036 0.0002 76. H -0.0037 -0.0001 77. H 0.0005 -0.0001 78. C -0.0043 -0.0030 79. H 0.0231 -0.0019 80. C -0.0053 0.0050 81. H 0.0008 -0.0020 82. H -0.0041 0.0116 83. H 0.0043 -0.0028 84. C 0.0031 0.0000 85. H 0.0040 -0.0004 86. H -0.0047 0.0027 87. H 0.0008 -0.0009 88. C -0.0026 0.0010 89. C 0.0004 0.0004 90. C -0.0002 0.0002 91. H 0.0003 -0.0001 92. C -0.0016 -0.0006 93. C -0.0005 -0.0005 94. H 0.0000 -0.0002 95. C 0.0001 -0.0003 96. C -0.0003 0.0010 97. H -0.0007 -0.0008 98. C 0.0008 0.0001 99. H 0.0001 0.0023 100. H -0.0001 -0.0001 101. H 0.0004 -0.0005 102. C 0.0023 -0.0005 103. H 0.0008 0.0002 104. H 0.0003 -0.0002 105. H -0.0006 -0.0001 106. C 0.0021 -0.0009 107. H 0.0002 0.0014 108. C -0.0051 0.0009 109. H 0.0009 -0.0001 110. H 0.0026 0.0000 111. H -0.0013 0.0001 112. C 0.0005 0.0006 113. H -0.0001 0.0000 114. H 0.0000 0.0000 115. H 0.0000 0.0001 116. H -0.0001 -0.0001 117. H -0.0001 0.0001 118. H 0.0000 -0.0003 119. H -0.0003 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Sn -0.2232 2. P -1.6820 3. P -1.2713 4. C 2.9167 5. C 2.6712 6. C 3.3763 7. H 1.4381 8. C 3.6016 9. C 2.3529 10. H 0.7353 11. C 2.8659 12. C -0.8323 13. H -0.2683 14. C 1.8074 15. H -0.7862 16. H 0.6275 17. H 1.4363 18. C 1.2445 19. H 1.5493 20. H 0.4289 21. H 1.1592 22. C -1.1517 23. H -0.0848 24. C 1.9780 25. H 1.8665 26. H -0.1016 27. H 1.1369 28. C 0.2478 29. H 1.3161 30. H -0.1990 31. H -0.4680 32. C 2.1924 33. C 2.3883 34. C 1.6209 35. H 0.1998 36. C 1.7269 37. C 1.9692 38. H 0.0947 39. C 2.6391 40. C 0.1685 41. H 1.2653 42. C 0.5047 43. H -0.8146 44. H 1.2221 45. H 0.0304 46. C 1.7637 47. H -0.0883 48. H 1.1812 49. H 1.7534 50. C 0.7043 51. H 1.1192 52. C 2.3666 53. H 2.0630 54. H 0.7325 55. H -0.1994 56. C -0.4993 57. H -0.1335 58. H 0.8548 59. H -0.3110 60. C -1.2118 61. C -0.8678 62. C -1.6528 63. H 0.4852 64. C -1.0379 65. C -1.4295 66. H -0.6726 67. C -1.0285 68. C 1.7545 69. H 1.5137 70. C 2.1695 71. H 0.7118 72. H 1.8223 73. H -0.6471 74. C 2.2108 75. H -0.5388 76. H 1.8600 77. H 0.5941 78. C 2.8444 79. H 1.6210 80. C 1.1150 81. H 1.1422 82. H 0.7474 83. H -0.8650 84. C 0.9559 85. H -0.7918 86. H 0.7154 87. H 1.0109 88. C -1.2325 89. C -0.5673 90. C 2.5790 91. H 2.2628 92. C -0.3027 93. C -1.1506 94. H -0.4916 95. C -0.7693 96. C -1.1981 97. H 0.1336 98. C 1.1948 99. H 0.3724 100. H 1.4621 101. H 1.3105 102. C 2.4714 103. H 1.1972 104. H 1.5894 105. H -0.7181 106. C -1.8973 107. H -0.0531 108. C 0.6097 109. H 0.7135 110. H -1.0560 111. H 0.8861 112. C 1.5960 113. H 0.7891 114. H -1.0214 115. H 1.5954 116. H 1.5479 117. H 0.9722 118. H -1.0333 119. H -0.6280 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 420.24337 15.75663 58 124 0 13 18 19 0.44 2(2) 1.90 420.24337 15.75663 58 124 0 13 18 19 0.44 3(1) 1.80 420.84854 15.15146 58 122 0 15 12 13 0.44 4(2) 1.80 420.84854 15.15146 58 122 0 15 12 13 0.44 5(1) 1.70 420.84854 15.15146 58 122 0 15 12 13 0.44 6(2) 1.70 420.84854 15.15146 58 122 0 15 12 13 0.44 7(1) 1.60 428.33281 7.66719 58 134 0 3 0 13 0.43 8(2) 1.60 427.68976 8.31024 58 133 0 4 1 13 0.43 9(3) 1.60 428.33281 7.66719 58 134 0 3 0 13 0.43 10(1) 1.50 428.33281 7.66719 58 134 0 3 0 13 0.43 11(2) 1.50 428.32964 7.67036 58 134 0 3 0 13 0.43 12(3) 1.50 428.33281 7.66719 58 134 0 3 0 13 0.43 13(1) 1.60 428.33281 7.66719 58 134 0 3 0 13 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 2 1 low occupancy (<1.9990e) core orbital found on P 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 32 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 37 1 low occupancy (<1.9990e) core orbital found on C 39 1 low occupancy (<1.9990e) core orbital found on C 60 1 low occupancy (<1.9990e) core orbital found on C 61 1 low occupancy (<1.9990e) core orbital found on C 62 1 low occupancy (<1.9990e) core orbital found on C 65 1 low occupancy (<1.9990e) core orbital found on C 67 1 low occupancy (<1.9990e) core orbital found on C 88 1 low occupancy (<1.9990e) core orbital found on C 89 1 low occupancy (<1.9990e) core orbital found on C 90 1 low occupancy (<1.9990e) core orbital found on C 93 1 low occupancy (<1.9990e) core orbital found on C 95 -------------------------------------------------------- Effective Core 46.00000 Core 115.95051 ( 99.957% of 116) Valence Lewis 266.38230 ( 97.220% of 274) ================== ============================ Total Lewis 428.33281 ( 98.241% of 436) ----------------------------------------------------- Valence non-Lewis 6.80943 ( 1.562% of 436) Rydberg non-Lewis 0.85776 ( 0.197% of 436) ================== ============================ Total non-Lewis 7.66719 ( 1.759% of 436) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.86188) BD ( 1)Sn 1 - P 2 ( 26.64%) 0.5161*Sn 1 s( 5.71%)p16.53( 94.29%) -0.2349 -0.0433 -0.6120 0.0045 -0.3542 -0.0017 -0.6646 -0.0353 ( 73.36%) 0.8565* P 2 s( 10.69%)p 8.30( 88.76%)d 0.05( 0.55%) 0.0000 -0.0001 -0.3255 0.0307 0.0013 0.0000 0.0000 0.6178 -0.0080 -0.0071 0.0007 -0.0001 -0.2032 0.0109 -0.0062 0.0001 0.0003 0.6810 -0.0175 -0.0170 0.0007 -0.0088 0.0070 -0.0568 0.0126 0.0011 0.0011 -0.0152 0.0000 -0.0406 0.0092 2. (1.86187) BD ( 1)Sn 1 - P 3 ( 26.64%) 0.5161*Sn 1 s( 5.71%)p16.53( 94.29%) 0.2349 0.0433 -0.6120 0.0045 -0.3541 -0.0017 0.6646 0.0353 ( 73.36%) 0.8565* P 3 s( 10.69%)p 8.30( 88.76%)d 0.05( 0.55%) 0.0000 0.0001 0.3255 -0.0307 -0.0013 0.0000 0.0000 0.6178 -0.0080 -0.0071 0.0007 -0.0001 -0.2032 0.0109 -0.0062 0.0001 -0.0003 -0.6810 0.0175 0.0170 -0.0007 0.0088 -0.0070 -0.0568 0.0126 0.0011 0.0011 0.0152 0.0000 0.0406 -0.0092 3. (1.95922) BD ( 1) P 2 - C 4 ( 36.59%) 0.6049* P 2 s( 17.58%)p 4.65( 81.66%)d 0.04( 0.76%) 0.0000 -0.0001 0.4166 0.0476 -0.0009 0.0000 0.0002 0.7226 0.0187 0.0156 -0.0007 0.0001 0.4221 0.0380 0.0150 -0.0002 0.0000 -0.3374 0.0135 -0.0057 0.0004 0.0432 0.0146 -0.0580 0.0014 -0.0234 -0.0067 0.0325 0.0082 -0.0204 -0.0035 ( 63.41%) 0.7963* C 4 s( 27.62%)p 2.61( 72.20%)d 0.01( 0.18%) -0.0001 0.5251 -0.0209 -0.0013 -0.7191 0.0384 0.0025 -0.3969 0.0336 0.0006 0.2117 0.0016 -0.0015 0.0248 0.0016 -0.0149 -0.0014 -0.0162 0.0059 0.0163 -0.0011 -0.0190 0.0029 4. (1.93885) BD ( 1) P 2 - C 32 ( 34.85%) 0.5904* P 2 s( 14.48%)p 5.85( 84.68%)d 0.06( 0.84%) 0.0000 -0.0005 0.3787 0.0369 -0.0012 0.0000 0.0002 0.1785 -0.0161 -0.0034 0.0000 -0.0002 -0.8675 -0.0321 -0.0235 0.0011 0.0000 -0.2456 -0.0161 -0.0022 0.0001 -0.0167 -0.0063 -0.0114 0.0039 0.0649 0.0013 -0.0549 -0.0137 -0.0225 -0.0024 ( 65.15%) 0.8071* C 32 s( 28.49%)p 2.51( 71.38%)d 0.00( 0.14%) -0.0004 0.5329 -0.0301 -0.0010 -0.0707 0.0148 -0.0004 0.8125 -0.0495 -0.0007 0.2144 0.0014 -0.0001 -0.0128 0.0020 -0.0046 0.0047 0.0175 0.0003 -0.0273 0.0030 -0.0110 -0.0009 5. (1.95922) BD ( 1) P 3 - C 60 ( 36.59%) 0.6049* P 3 s( 17.58%)p 4.65( 81.66%)d 0.04( 0.76%) 0.0000 -0.0001 0.4166 0.0476 -0.0009 0.0000 -0.0002 -0.7226 -0.0187 -0.0156 0.0007 -0.0001 -0.4221 -0.0380 -0.0150 0.0002 0.0000 -0.3373 0.0135 -0.0057 0.0004 0.0432 0.0146 0.0580 -0.0014 0.0234 0.0067 0.0325 0.0082 -0.0204 -0.0035 ( 63.41%) 0.7963* C 60 s( 27.62%)p 2.61( 72.20%)d 0.01( 0.18%) -0.0001 0.5251 -0.0209 -0.0013 0.7191 -0.0384 -0.0025 0.3969 -0.0335 -0.0006 0.2117 0.0016 -0.0015 0.0248 0.0016 0.0149 0.0014 0.0162 -0.0059 0.0163 -0.0011 -0.0190 0.0029 6. (1.93884) BD ( 1) P 3 - C 88 ( 34.85%) 0.5904* P 3 s( 14.48%)p 5.85( 84.68%)d 0.06( 0.84%) 0.0000 0.0005 -0.3787 -0.0369 0.0012 0.0000 0.0002 0.1785 -0.0161 -0.0034 0.0000 -0.0002 -0.8675 -0.0321 -0.0235 0.0011 0.0000 0.2457 0.0161 0.0022 -0.0001 0.0167 0.0063 -0.0114 0.0039 0.0649 0.0013 0.0549 0.0137 0.0225 0.0024 ( 65.15%) 0.8071* C 88 s( 28.49%)p 2.51( 71.38%)d 0.00( 0.14%) 0.0004 -0.5329 0.0301 0.0010 -0.0707 0.0148 -0.0004 0.8125 -0.0495 -0.0007 -0.2144 -0.0014 0.0001 0.0128 -0.0020 -0.0046 0.0047 0.0175 0.0003 0.0273 -0.0030 0.0110 0.0009 7. (1.96754) BD ( 1) C 4 - C 5 ( 49.99%) 0.7071* C 4 s( 35.84%)p 1.79( 64.07%)d 0.00( 0.09%) 0.0000 0.5985 0.0151 0.0005 0.6877 0.0126 0.0024 -0.3087 -0.0037 0.0003 0.2690 0.0070 0.0002 0.0009 -0.0094 0.0061 0.0071 -0.0136 0.0016 0.0174 0.0049 -0.0137 -0.0010 ( 50.01%) 0.7072* C 5 s( 35.37%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5946 0.0119 -0.0005 -0.7164 -0.0074 -0.0019 0.2408 -0.0087 0.0015 -0.2727 0.0092 -0.0007 -0.0089 -0.0046 0.0101 0.0046 -0.0116 0.0071 0.0091 0.0058 -0.0068 -0.0011 8. (1.96897) BD ( 1) C 4 - C 11 ( 49.84%) 0.7060* C 4 s( 36.29%)p 1.75( 63.63%)d 0.00( 0.08%) 0.0000 0.6023 0.0141 0.0008 -0.0540 -0.0051 0.0007 0.6554 0.0135 0.0011 -0.4512 -0.0013 -0.0006 0.0065 -0.0026 -0.0037 0.0008 -0.0208 -0.0068 -0.0055 -0.0099 -0.0105 0.0025 ( 50.16%) 0.7082* C 11 s( 35.53%)p 1.81( 64.41%)d 0.00( 0.06%) 0.0000 0.5960 0.0101 -0.0007 -0.0160 -0.0135 0.0003 -0.6857 0.0041 -0.0012 0.4164 0.0036 0.0014 -0.0032 0.0024 0.0026 -0.0022 -0.0178 -0.0026 -0.0068 -0.0103 -0.0063 0.0040 9. (1.65282) BD ( 2) C 4 - C 11 ( 52.82%) 0.7268* C 4 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0003 -0.0015 0.0096 -0.0002 -0.0687 -0.0042 0.0001 0.5622 0.0151 0.0014 0.8236 0.0193 0.0025 -0.0014 0.0027 -0.0004 0.0033 0.0033 0.0045 -0.0031 -0.0046 -0.0066 -0.0061 ( 47.18%) 0.6869* C 11 s( 0.02%)p99.99( 99.96%)d 1.47( 0.03%) 0.0002 0.0113 0.0073 0.0005 -0.0249 -0.0011 0.0000 0.5265 0.0025 -0.0004 0.8494 0.0181 0.0007 0.0043 0.0008 0.0061 0.0008 -0.0072 -0.0018 0.0066 0.0016 0.0090 0.0054 10. (1.96671) BD ( 1) C 5 - C 6 ( 50.34%) 0.7095* C 5 s( 33.25%)p 2.01( 66.67%)d 0.00( 0.08%) -0.0001 0.5766 0.0048 0.0010 0.6901 0.0120 0.0015 0.3739 -0.0010 0.0002 -0.2248 0.0058 -0.0001 0.0143 0.0066 -0.0082 -0.0052 -0.0141 0.0073 0.0073 0.0046 -0.0093 -0.0018 ( 49.66%) 0.7047* C 6 s( 36.82%)p 1.71( 63.11%)d 0.00( 0.08%) 0.0001 0.6068 0.0041 -0.0009 -0.6621 0.0100 -0.0009 -0.3666 -0.0106 0.0009 0.2409 0.0107 -0.0005 0.0106 0.0066 -0.0047 -0.0051 -0.0124 0.0037 0.0147 0.0018 -0.0131 -0.0004 11. (1.65675) BD ( 2) C 5 - C 6 ( 48.88%) 0.6992* C 5 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0029 0.0067 0.0006 -0.0857 -0.0017 -0.0002 0.6277 0.0042 0.0005 0.7735 0.0007 -0.0007 0.0033 0.0034 0.0076 0.0036 0.0022 0.0019 -0.0068 -0.0017 -0.0121 -0.0015 ( 51.12%) 0.7150* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0036 0.0033 0.0006 -0.0582 -0.0021 -0.0005 0.6157 -0.0011 0.0038 0.7856 -0.0006 0.0044 -0.0099 -0.0018 -0.0132 -0.0023 -0.0031 0.0007 0.0032 0.0002 0.0009 -0.0004 12. (1.96579) BD ( 1) C 5 - C 12 ( 50.48%) 0.7105* C 5 s( 31.33%)p 2.19( 68.64%)d 0.00( 0.04%) 0.0000 0.5596 -0.0119 -0.0005 0.0496 -0.0054 -0.0006 -0.6382 0.0211 0.0007 0.5254 -0.0145 -0.0003 -0.0030 -0.0009 0.0048 -0.0014 -0.0151 -0.0017 -0.0005 -0.0091 -0.0016 0.0046 ( 49.52%) 0.7037* C 12 s( 27.46%)p 2.64( 72.48%)d 0.00( 0.06%) 0.0003 0.5240 0.0026 0.0006 -0.0598 -0.0019 0.0005 0.6253 -0.0040 -0.0002 -0.5746 0.0017 0.0003 -0.0024 0.0007 0.0031 0.0003 -0.0214 -0.0011 -0.0118 -0.0034 0.0039 0.0006 13. (1.97624) BD ( 1) C 6 - H 7 ( 60.15%) 0.7755* C 6 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.05%) -0.0005 0.5205 -0.0206 -0.0003 0.7460 -0.0018 -0.0054 -0.2959 0.0119 0.0012 0.2896 -0.0097 -0.0015 -0.0104 -0.0053 0.0095 0.0041 -0.0086 0.0035 0.0110 0.0035 -0.0085 -0.0003 ( 39.85%) 0.6313* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0014 -0.0124 0.0058 -0.0050 14. (1.97625) BD ( 1) C 6 - C 8 ( 50.25%) 0.7088* C 6 s( 35.91%)p 1.78( 64.01%)d 0.00( 0.08%) -0.0001 -0.5989 -0.0194 -0.0013 -0.0225 -0.0443 0.0011 -0.6306 -0.0113 -0.0009 0.4897 0.0031 0.0008 0.0048 -0.0014 -0.0055 0.0022 0.0250 0.0020 0.0052 0.0086 0.0045 -0.0040 ( 49.75%) 0.7054* C 8 s( 36.18%)p 1.76( 63.74%)d 0.00( 0.08%) -0.0001 -0.6014 -0.0126 -0.0002 -0.0516 0.0429 0.0018 0.6454 -0.0061 -0.0001 -0.4650 0.0063 0.0001 -0.0042 0.0018 0.0025 -0.0010 0.0250 0.0008 0.0068 0.0077 0.0046 -0.0041 15. (1.97646) BD ( 1) C 8 - C 9 ( 49.73%) 0.7052* C 8 s( 36.06%)p 1.77( 63.86%)d 0.00( 0.08%) 0.0001 0.6004 0.0121 0.0004 -0.6840 -0.0119 -0.0008 0.3193 -0.0345 -0.0014 -0.2584 0.0240 0.0010 -0.0081 -0.0063 0.0066 0.0044 -0.0108 0.0044 0.0175 0.0013 -0.0142 0.0009 ( 50.27%) 0.7090* C 9 s( 35.98%)p 1.78( 63.93%)d 0.00( 0.08%) 0.0001 0.5995 0.0196 0.0011 0.7180 0.0291 0.0003 -0.2872 0.0284 -0.0009 0.1986 -0.0183 0.0007 -0.0128 -0.0051 0.0095 0.0036 -0.0162 0.0058 0.0081 0.0054 -0.0119 -0.0002 16. (1.66630) BD ( 2) C 8 - C 9 ( 49.40%) 0.7029* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0045 0.0024 0.0000 -0.0287 -0.0001 -0.0005 0.5855 0.0022 0.0049 0.8100 0.0037 0.0072 -0.0084 -0.0032 -0.0116 -0.0047 -0.0001 0.0003 0.0004 -0.0004 0.0003 -0.0017 ( 50.60%) 0.7113* C 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 0.0037 0.0016 0.0000 -0.0031 0.0005 0.0005 0.5688 -0.0011 0.0038 0.8223 -0.0011 0.0056 0.0027 0.0035 0.0039 0.0048 -0.0050 -0.0008 0.0057 0.0009 0.0101 0.0025 17. (1.97933) BD ( 1) C 8 - H 116 ( 60.07%) 0.7750* C 8 s( 27.62%)p 2.62( 72.33%)d 0.00( 0.05%) -0.0004 0.5251 -0.0213 -0.0005 0.7254 0.0122 -0.0061 0.3701 0.0064 -0.0032 -0.2447 -0.0039 0.0021 0.0133 0.0046 -0.0082 -0.0035 -0.0073 0.0030 0.0103 0.0019 -0.0095 -0.0001 ( 39.93%) 0.6319* H 116 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0013 -0.0134 -0.0068 0.0046 18. (1.97652) BD ( 1) C 9 - H 10 ( 60.06%) 0.7750* C 9 s( 27.14%)p 2.68( 72.81%)d 0.00( 0.05%) -0.0004 0.5205 -0.0216 -0.0005 -0.0197 0.0126 -0.0009 0.7003 -0.0076 -0.0051 -0.4868 0.0053 0.0034 -0.0013 -0.0001 0.0013 -0.0003 -0.0191 -0.0025 -0.0091 -0.0075 -0.0032 0.0030 ( 39.94%) 0.6320* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0014 0.0007 -0.0123 0.0084 19. (1.96633) BD ( 1) C 9 - C 11 ( 49.59%) 0.7042* C 9 s( 36.74%)p 1.72( 63.18%)d 0.00( 0.08%) 0.0001 0.6062 0.0049 -0.0006 -0.6947 -0.0087 0.0009 -0.3198 0.0126 -0.0010 0.2159 -0.0102 0.0005 0.0125 0.0061 -0.0079 -0.0042 -0.0158 0.0047 0.0089 0.0032 -0.0125 0.0001 ( 50.41%) 0.7100* C 11 s( 33.13%)p 2.02( 66.79%)d 0.00( 0.08%) -0.0002 0.5756 0.0062 0.0011 0.7046 0.0034 0.0013 0.3574 0.0106 0.0012 -0.2085 -0.0071 -0.0013 0.0086 0.0101 -0.0056 -0.0062 -0.0102 0.0048 0.0150 0.0014 -0.0137 0.0013 20. (1.96669) BD ( 1) C 11 - C 22 ( 50.32%) 0.7093* C 11 s( 31.26%)p 2.20( 68.71%)d 0.00( 0.04%) 0.0001 0.5590 -0.0113 -0.0004 -0.7081 0.0201 0.0003 0.3523 -0.0095 -0.0008 -0.2467 0.0140 0.0008 -0.0071 -0.0070 0.0058 0.0036 -0.0110 0.0050 0.0030 0.0042 -0.0071 0.0002 ( 49.68%) 0.7049* C 22 s( 27.67%)p 2.61( 72.26%)d 0.00( 0.07%) 0.0003 0.5261 0.0020 0.0008 0.7184 -0.0022 -0.0002 -0.3816 0.0002 0.0012 0.2466 0.0034 -0.0001 -0.0170 -0.0017 0.0109 0.0017 -0.0055 0.0023 0.0108 0.0014 -0.0092 -0.0003 21. (1.95753) BD ( 1) C 12 - H 13 ( 60.99%) 0.7809* C 12 s( 21.48%)p 3.65( 78.44%)d 0.00( 0.08%) 0.0002 -0.4632 0.0171 0.0007 0.8156 -0.0199 -0.0005 0.2764 0.0016 -0.0009 -0.2058 -0.0053 0.0004 -0.0116 -0.0009 0.0088 0.0007 0.0023 0.0002 -0.0201 -0.0040 0.0124 0.0019 ( 39.01%) 0.6246* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0008 -0.0012 -0.0132 -0.0035 0.0021 22. (1.97166) BD ( 1) C 12 - C 14 ( 50.81%) 0.7128* C 12 s( 25.81%)p 2.87( 74.15%)d 0.00( 0.04%) 0.0002 0.5079 0.0093 0.0000 0.4366 -0.0086 0.0020 -0.6723 -0.0180 -0.0016 -0.3139 0.0019 -0.0017 -0.0132 -0.0013 -0.0070 0.0017 0.0106 -0.0015 -0.0043 0.0018 -0.0058 0.0011 ( 49.19%) 0.7013* C 14 s( 30.32%)p 2.30( 69.62%)d 0.00( 0.06%) 0.0006 0.5506 0.0051 0.0015 -0.4092 0.0010 -0.0030 0.6650 0.0053 -0.0027 0.2940 -0.0102 -0.0017 -0.0167 -0.0004 -0.0069 -0.0005 0.0111 0.0006 -0.0095 0.0002 -0.0079 0.0001 23. (1.96894) BD ( 1) C 12 - C 18 ( 50.77%) 0.7125* C 12 s( 25.25%)p 2.96( 74.71%)d 0.00( 0.04%) 0.0002 0.5025 0.0083 0.0001 0.3724 -0.0124 0.0009 0.2824 -0.0055 0.0014 0.7267 0.0179 0.0019 0.0065 -0.0006 0.0115 0.0007 0.0094 -0.0016 0.0004 -0.0025 0.0095 -0.0020 ( 49.23%) 0.7016* C 18 s( 30.63%)p 2.26( 69.30%)d 0.00( 0.07%) 0.0006 0.5534 0.0053 0.0016 -0.3439 0.0039 -0.0008 -0.2678 0.0066 0.0002 -0.7091 -0.0076 0.0033 0.0058 -0.0005 0.0151 -0.0005 0.0121 -0.0003 0.0000 0.0008 0.0171 -0.0019 24. (1.98580) BD ( 1) C 14 - H 15 ( 60.41%) 0.7772* C 14 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.09%) 0.0000 -0.4906 0.0019 0.0003 0.4116 0.0115 -0.0012 0.3597 -0.0136 -0.0036 0.6777 0.0026 -0.0037 -0.0087 -0.0024 -0.0209 -0.0004 -0.0147 -0.0011 -0.0037 0.0006 -0.0119 -0.0010 ( 39.59%) 0.6292* H 15 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0005 -0.0002 -0.0056 -0.0056 -0.0092 25. (1.98595) BD ( 1) C 14 - H 16 ( 59.78%) 0.7731* C 14 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0001 -0.4762 -0.0008 0.0005 -0.0841 0.0047 -0.0006 0.6164 -0.0067 0.0023 -0.6206 -0.0126 -0.0018 0.0006 0.0010 -0.0009 -0.0022 0.0247 0.0020 0.0090 0.0022 -0.0128 0.0025 ( 40.22%) 0.6342* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0004 0.0015 -0.0111 0.0113 26. (1.98762) BD ( 1) C 14 - H 17 ( 59.49%) 0.7713* C 14 s( 22.89%)p 3.37( 77.02%)d 0.00( 0.09%) 0.0000 0.4784 -0.0029 -0.0007 0.8091 -0.0037 0.0043 0.2176 0.0141 -0.0021 -0.2607 0.0045 -0.0009 0.0177 -0.0023 -0.0116 -0.0022 -0.0072 0.0011 0.0172 0.0034 -0.0106 -0.0007 ( 40.51%) 0.6364* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 -0.0144 -0.0029 0.0046 27. (1.98779) BD ( 1) C 18 - H 19 ( 59.55%) 0.7717* C 18 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 0.4811 -0.0026 -0.0006 0.8271 -0.0030 0.0017 0.2604 -0.0054 0.0003 -0.1245 -0.0163 0.0015 0.0116 0.0026 -0.0130 0.0026 -0.0049 0.0011 0.0197 0.0019 -0.0127 -0.0020 ( 40.45%) 0.6360* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 -0.0147 -0.0054 0.0019 28. (1.98533) BD ( 1) C 18 - H 20 ( 59.67%) 0.7725* C 18 s( 22.86%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0001 -0.4781 -0.0001 0.0004 -0.0130 0.0036 -0.0006 0.6347 0.0110 -0.0005 -0.6060 0.0091 -0.0005 -0.0017 0.0017 0.0024 -0.0013 0.0242 0.0025 0.0163 -0.0008 0.0000 -0.0032 ( 40.33%) 0.6350* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0003 0.0004 -0.0112 0.0110 29. (1.98748) BD ( 1) C 18 - H 21 ( 60.00%) 0.7746* C 18 s( 23.32%)p 3.28( 76.59%)d 0.00( 0.09%) -0.0001 0.4829 -0.0016 -0.0005 -0.4431 -0.0097 -0.0002 0.6756 0.0023 0.0004 0.3362 -0.0103 0.0018 -0.0221 -0.0002 -0.0091 -0.0014 0.0093 0.0038 -0.0060 -0.0025 -0.0126 0.0020 ( 40.00%) 0.6324* H 21 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0002 0.0085 -0.0119 -0.0052 30. (1.95377) BD ( 1) C 22 - H 23 ( 60.70%) 0.7791* C 22 s( 21.44%)p 3.66( 78.47%)d 0.00( 0.08%) 0.0002 -0.4628 0.0166 0.0008 0.6825 -0.0034 -0.0018 0.3762 -0.0204 0.0010 -0.4206 0.0063 0.0001 -0.0161 -0.0024 0.0183 0.0017 0.0119 0.0025 -0.0087 0.0001 0.0031 0.0002 ( 39.30%) 0.6269* H 23 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0020 -0.0010 -0.0092 -0.0055 0.0084 31. (1.97141) BD ( 1) C 22 - C 24 ( 51.03%) 0.7144* C 22 s( 25.62%)p 2.90( 74.35%)d 0.00( 0.04%) 0.0002 0.5060 0.0098 0.0001 0.0053 -0.0185 0.0011 0.8379 0.0027 0.0025 0.2021 0.0088 0.0011 0.0020 0.0003 0.0000 0.0022 0.0078 -0.0019 -0.0146 0.0018 -0.0079 0.0010 ( 48.97%) 0.6998* C 24 s( 30.38%)p 2.29( 69.55%)d 0.00( 0.07%) 0.0006 0.5511 0.0061 0.0015 0.0264 0.0077 -0.0020 -0.8093 -0.0013 0.0018 -0.1996 0.0009 0.0016 -0.0024 0.0005 0.0004 -0.0005 0.0120 -0.0011 -0.0210 0.0005 -0.0107 0.0005 32. (1.97036) BD ( 1) C 22 - C 28 ( 50.75%) 0.7124* C 22 s( 25.27%)p 2.96( 74.69%)d 0.00( 0.04%) 0.0002 0.5026 0.0082 0.0000 -0.1286 -0.0157 0.0004 -0.0982 -0.0007 -0.0009 -0.8488 -0.0052 -0.0033 0.0007 -0.0024 0.0027 -0.0014 0.0042 -0.0010 -0.0004 -0.0015 0.0183 -0.0021 ( 49.25%) 0.7018* C 28 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) 0.0006 0.5488 0.0046 0.0016 0.1212 0.0008 -0.0014 0.0913 -0.0094 -0.0019 0.8216 -0.0009 -0.0016 0.0008 0.0000 0.0083 -0.0010 0.0047 0.0001 0.0000 0.0005 0.0240 0.0001 33. (1.98714) BD ( 1) C 24 - H 25 ( 60.09%) 0.7752* C 24 s( 23.41%)p 3.27( 76.50%)d 0.00( 0.09%) -0.0001 0.4838 -0.0014 -0.0004 0.1501 0.0045 0.0016 0.1237 -0.0137 0.0025 0.8526 0.0032 -0.0004 0.0012 -0.0002 0.0071 0.0017 -0.0005 0.0038 0.0026 -0.0006 0.0280 0.0018 ( 39.91%) 0.6318* H 25 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0003 -0.0019 -0.0016 -0.0152 34. (1.98493) BD ( 1) C 24 - H 26 ( 60.03%) 0.7748* C 24 s( 22.98%)p 3.35( 76.93%)d 0.00( 0.09%) -0.0001 0.4793 -0.0009 -0.0005 -0.7847 -0.0061 -0.0005 0.3457 -0.0092 0.0018 -0.1839 -0.0081 -0.0003 -0.0131 -0.0033 0.0114 -0.0001 -0.0044 -0.0003 0.0220 -0.0013 -0.0109 -0.0013 ( 39.97%) 0.6322* H 26 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0003 0.0137 -0.0057 0.0026 35. (1.98775) BD ( 1) C 24 - H 27 ( 59.54%) 0.7716* C 24 s( 23.19%)p 3.31( 76.72%)d 0.00( 0.09%) 0.0000 0.4816 -0.0024 -0.0005 0.5999 0.0025 -0.0004 0.4569 -0.0153 0.0019 -0.4453 -0.0081 -0.0001 0.0150 0.0031 -0.0195 -0.0005 -0.0125 -0.0018 0.0103 -0.0021 0.0000 -0.0020 ( 40.46%) 0.6361* H 27 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0006 -0.0109 -0.0091 0.0076 36. (1.98713) BD ( 1) C 28 - H 29 ( 59.92%) 0.7741* C 28 s( 23.05%)p 3.33( 76.86%)d 0.00( 0.09%) 0.0000 0.4802 -0.0007 -0.0005 0.6231 0.0065 -0.0003 0.4126 0.0053 0.0005 -0.4580 0.0144 -0.0020 0.0180 0.0009 -0.0164 -0.0032 -0.0106 -0.0020 0.0089 -0.0002 -0.0096 0.0032 ( 40.08%) 0.6331* H 29 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0021 0.0006 -0.0117 -0.0069 0.0087 37. (1.98447) BD ( 1) C 28 - H 30 ( 60.02%) 0.7747* C 28 s( 22.81%)p 3.38( 77.10%)d 0.00( 0.09%) 0.0001 -0.4776 0.0002 0.0004 0.7720 0.0041 -0.0003 -0.3406 -0.0019 -0.0011 0.2426 -0.0130 0.0010 0.0172 0.0015 -0.0065 -0.0037 0.0039 0.0013 -0.0167 -0.0007 0.0144 0.0003 ( 39.98%) 0.6323* H 30 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0004 -0.0135 0.0062 -0.0049 38. (1.97794) BD ( 1) C 28 - H 31 ( 59.84%) 0.7736* C 28 s( 23.96%)p 3.17( 75.94%)d 0.00( 0.10%) 0.0000 -0.4895 0.0024 0.0005 -0.0062 -0.0001 -0.0015 0.8392 0.0091 -0.0002 0.2342 -0.0134 0.0033 -0.0002 0.0009 0.0025 -0.0015 -0.0083 -0.0023 0.0234 0.0026 0.0181 -0.0025 ( 40.16%) 0.6337* H 31 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0006 -0.0003 0.0007 -0.0142 -0.0044 39. (1.96775) BD ( 1) C 32 - C 33 ( 49.81%) 0.7058* C 32 s( 35.08%)p 1.85( 64.83%)d 0.00( 0.09%) -0.0002 0.5920 0.0189 0.0007 -0.3010 -0.0082 -0.0003 -0.5485 -0.0157 -0.0013 0.5060 0.0207 0.0001 0.0101 0.0055 -0.0151 -0.0020 -0.0082 -0.0109 -0.0181 0.0007 -0.0043 0.0013 ( 50.19%) 0.7084* C 33 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5940 0.0132 -0.0009 0.2914 -0.0012 0.0010 0.5858 0.0085 0.0012 -0.4670 0.0116 -0.0020 0.0093 0.0037 -0.0153 0.0055 -0.0132 -0.0067 -0.0084 0.0021 0.0046 -0.0037 40. (1.96899) BD ( 1) C 32 - C 39 ( 49.74%) 0.7052* C 32 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.07%) -0.0002 0.6021 0.0212 0.0003 0.3656 0.0210 -0.0001 -0.1824 0.0034 -0.0014 -0.6845 -0.0190 -0.0009 -0.0056 -0.0024 -0.0125 -0.0063 0.0127 0.0040 -0.0102 0.0054 0.0112 0.0074 ( 50.26%) 0.7090* C 39 s( 35.59%)p 1.81( 64.35%)d 0.00( 0.06%) -0.0001 0.5964 0.0126 -0.0008 -0.3267 0.0102 -0.0015 0.2585 0.0136 -0.0003 0.6853 0.0012 0.0018 -0.0038 -0.0020 -0.0174 0.0014 0.0047 0.0071 -0.0013 0.0049 0.0138 0.0032 41. (1.64353) BD ( 2) C 32 - C 39 ( 54.59%) 0.7388* C 32 s( 0.04%)p99.99( 99.93%)d 0.85( 0.03%) -0.0009 0.0051 -0.0191 0.0003 -0.8769 -0.0155 -0.0009 0.0456 -0.0085 0.0015 -0.4774 0.0006 -0.0012 -0.0013 0.0064 0.0131 0.0022 -0.0001 0.0028 0.0069 -0.0044 0.0029 0.0054 ( 45.41%) 0.6739* C 39 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0004 0.0023 -0.0036 -0.0002 -0.9003 -0.0139 -0.0004 0.0097 -0.0104 -0.0001 -0.4342 -0.0145 0.0012 0.0034 -0.0012 -0.0062 -0.0049 0.0000 0.0006 0.0088 -0.0003 -0.0099 -0.0041 42. (1.96729) BD ( 1) C 33 - C 34 ( 50.28%) 0.7091* C 33 s( 33.18%)p 2.01( 66.74%)d 0.00( 0.08%) -0.0001 0.5760 0.0057 0.0013 0.0768 -0.0035 0.0002 -0.7867 -0.0120 -0.0020 -0.2060 0.0083 0.0004 -0.0057 -0.0008 -0.0088 0.0083 0.0112 0.0024 -0.0196 -0.0033 -0.0046 -0.0079 ( 49.72%) 0.7051* C 34 s( 36.94%)p 1.71( 62.98%)d 0.00( 0.08%) 0.0001 0.6077 0.0054 -0.0008 -0.1066 -0.0079 0.0008 0.7606 -0.0053 0.0003 0.1990 0.0159 -0.0006 -0.0010 -0.0025 -0.0094 0.0050 0.0037 0.0044 -0.0235 -0.0031 -0.0066 -0.0055 43. (1.65582) BD ( 2) C 33 - C 34 ( 48.33%) 0.6952* C 33 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0037 0.0051 0.0001 0.8734 0.0041 -0.0004 -0.0444 0.0018 -0.0011 0.4846 -0.0022 -0.0001 -0.0110 -0.0049 -0.0080 0.0011 -0.0056 -0.0032 0.0043 0.0000 -0.0083 -0.0002 ( 51.67%) 0.7188* C 34 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0040 0.0030 0.0005 0.8688 0.0009 0.0052 -0.0109 0.0001 0.0012 0.4946 -0.0012 0.0035 0.0150 0.0023 -0.0022 0.0002 0.0078 0.0013 0.0006 0.0008 -0.0021 -0.0006 44. (1.96607) BD ( 1) C 33 - C 40 ( 50.90%) 0.7135* C 33 s( 31.47%)p 2.18( 68.49%)d 0.00( 0.04%) 0.0000 0.5608 -0.0138 -0.0005 -0.3818 0.0099 0.0001 0.1874 -0.0054 0.0004 0.7094 -0.0262 -0.0008 0.0005 -0.0030 -0.0130 -0.0004 -0.0003 0.0046 -0.0036 0.0076 0.0097 0.0038 ( 49.10%) 0.7007* C 40 s( 27.25%)p 2.67( 72.68%)d 0.00( 0.07%) 0.0003 0.5220 0.0031 0.0004 0.3762 -0.0054 -0.0003 -0.1825 0.0024 -0.0011 -0.7429 -0.0012 0.0001 -0.0042 -0.0002 -0.0175 -0.0001 0.0079 0.0021 0.0043 0.0026 0.0159 0.0001 45. (1.97627) BD ( 1) C 34 - H 35 ( 60.35%) 0.7769* C 34 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0005 -0.5217 0.0214 0.0004 0.3084 -0.0073 -0.0016 0.5970 0.0015 -0.0046 -0.5244 0.0130 0.0032 -0.0082 -0.0040 0.0111 -0.0010 0.0132 0.0074 0.0088 -0.0010 -0.0028 0.0006 ( 39.65%) 0.6296* H 35 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0014 -0.0057 -0.0100 0.0093 46. (1.97656) BD ( 1) C 34 - C 36 ( 50.22%) 0.7086* C 34 s( 35.66%)p 1.80( 64.25%)d 0.00( 0.08%) 0.0001 0.5969 0.0191 0.0013 0.3712 -0.0003 0.0006 -0.2523 -0.0454 0.0005 -0.6626 0.0029 -0.0013 -0.0010 -0.0037 -0.0232 -0.0005 0.0020 0.0062 -0.0039 0.0058 0.0136 0.0040 ( 49.78%) 0.7056* C 36 s( 36.04%)p 1.77( 63.88%)d 0.00( 0.08%) 0.0001 0.6002 0.0114 0.0004 -0.3795 0.0099 0.0002 0.1851 0.0383 0.0018 0.6773 -0.0180 -0.0002 -0.0065 -0.0014 -0.0198 -0.0010 0.0117 0.0023 -0.0069 0.0071 0.0099 0.0045 47. (1.97682) BD ( 1) C 36 - C 37 ( 49.73%) 0.7052* C 36 s( 36.24%)p 1.76( 63.68%)d 0.00( 0.08%) 0.0001 0.6019 0.0126 0.0004 0.2959 -0.0180 -0.0006 0.5323 0.0235 0.0013 -0.5137 0.0324 0.0009 0.0079 0.0040 -0.0130 0.0016 -0.0145 -0.0069 -0.0171 0.0035 -0.0003 0.0007 ( 50.27%) 0.7090* C 37 s( 35.95%)p 1.78( 63.97%)d 0.00( 0.08%) 0.0001 0.5992 0.0196 0.0015 -0.2550 0.0105 -0.0009 -0.5829 -0.0394 -0.0004 0.4825 -0.0218 0.0014 0.0076 0.0043 -0.0185 0.0031 -0.0131 -0.0082 -0.0103 0.0006 0.0080 -0.0021 48. (1.66652) BD ( 2) C 36 - C 37 ( 49.00%) 0.7000* C 36 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0007 0.0019 0.0002 0.8709 0.0046 0.0069 -0.0095 0.0006 -0.0001 0.4911 0.0015 0.0042 0.0133 0.0036 -0.0029 -0.0014 0.0068 0.0023 0.0014 0.0018 -0.0028 -0.0025 ( 51.00%) 0.7142* C 37 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 -0.0039 0.0015 -0.0003 0.8820 -0.0028 0.0054 0.0001 0.0000 0.0001 0.4710 -0.0007 0.0023 -0.0004 -0.0043 0.0082 0.0022 -0.0004 -0.0024 -0.0066 -0.0012 0.0099 0.0031 49. (1.97925) BD ( 1) C 36 - H 119 ( 60.18%) 0.7758* C 36 s( 27.58%)p 2.62( 72.36%)d 0.00( 0.05%) 0.0004 -0.5248 0.0208 0.0006 -0.0959 -0.0011 0.0010 0.8245 0.0135 -0.0069 0.1853 0.0034 -0.0015 0.0033 0.0017 0.0034 -0.0037 -0.0078 -0.0027 0.0186 0.0026 0.0080 0.0041 ( 39.82%) 0.6310* H 119 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0013 0.0018 -0.0153 -0.0034 50. (1.97580) BD ( 1) C 37 - H 38 ( 60.26%) 0.7763* C 37 s( 27.16%)p 2.68( 72.78%)d 0.00( 0.05%) 0.0005 -0.5207 0.0217 0.0003 -0.3884 0.0055 0.0022 0.2330 0.0098 -0.0025 0.7228 -0.0120 -0.0046 0.0034 0.0023 0.0160 0.0017 -0.0066 -0.0041 0.0013 -0.0052 -0.0123 -0.0043 ( 39.74%) 0.6304* H 38 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0021 -0.0015 0.0068 -0.0034 -0.0126 51. (1.96568) BD ( 1) C 37 - C 39 ( 49.69%) 0.7049* C 37 s( 36.75%)p 1.72( 63.17%)d 0.00( 0.08%) 0.0001 0.6062 0.0052 -0.0011 -0.0751 0.0087 -0.0005 0.7776 0.0031 -0.0005 0.1455 -0.0147 0.0007 -0.0049 -0.0015 -0.0109 0.0054 0.0093 0.0032 -0.0218 -0.0031 -0.0041 -0.0059 ( 50.31%) 0.7093* C 39 s( 32.72%)p 2.05( 67.20%)d 0.00( 0.08%) -0.0002 0.5720 0.0074 0.0012 0.0712 0.0058 0.0006 -0.8002 -0.0095 -0.0012 -0.1622 -0.0114 -0.0006 -0.0009 -0.0037 -0.0061 0.0063 0.0027 0.0066 -0.0236 -0.0010 -0.0083 -0.0064 52. (1.96704) BD ( 1) C 39 - C 50 ( 50.79%) 0.7127* C 39 s( 31.64%)p 2.16( 68.33%)d 0.00( 0.03%) -0.0001 0.5623 -0.0127 -0.0005 0.2774 -0.0046 -0.0007 0.5400 -0.0140 0.0001 -0.5605 0.0206 0.0004 0.0019 0.0049 -0.0103 0.0023 -0.0074 -0.0080 -0.0042 0.0017 0.0071 -0.0009 ( 49.21%) 0.7015* C 50 s( 27.30%)p 2.66( 72.63%)d 0.00( 0.07%) 0.0002 0.5225 0.0039 0.0004 -0.2764 0.0043 0.0002 -0.5366 0.0011 -0.0005 0.6016 0.0038 -0.0010 0.0093 0.0019 -0.0105 0.0006 -0.0197 -0.0028 -0.0061 0.0002 0.0067 -0.0007 53. (1.95471) BD ( 1) C 40 - H 41 ( 61.82%) 0.7863* C 40 s( 21.68%)p 3.61( 78.23%)d 0.00( 0.09%) -0.0002 0.4653 -0.0172 -0.0006 -0.2181 -0.0018 -0.0002 0.8569 -0.0164 -0.0001 0.0054 0.0116 -0.0008 -0.0104 -0.0003 -0.0001 -0.0004 -0.0037 -0.0026 -0.0228 -0.0036 -0.0144 -0.0018 ( 38.18%) 0.6179* H 41 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0017 0.0031 -0.0134 0.0012 54. (1.97361) BD ( 1) C 40 - C 42 ( 50.83%) 0.7130* C 40 s( 25.92%)p 2.86( 74.04%)d 0.00( 0.04%) 0.0002 0.5091 0.0094 0.0001 -0.7192 -0.0145 -0.0010 -0.4596 0.0165 -0.0013 0.1063 0.0063 0.0004 0.0159 0.0002 -0.0028 -0.0003 -0.0012 -0.0001 0.0049 -0.0020 -0.0099 0.0032 ( 49.17%) 0.7012* C 42 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0005 0.5499 0.0043 0.0017 0.7131 -0.0003 -0.0028 0.4166 -0.0044 0.0014 -0.1210 -0.0112 -0.0026 0.0174 0.0006 -0.0061 0.0002 -0.0024 -0.0005 0.0119 -0.0010 -0.0112 -0.0001 55. (1.96559) BD ( 1) C 40 - C 46 ( 50.79%) 0.7127* C 40 s( 25.14%)p 2.98( 74.81%)d 0.00( 0.05%) 0.0002 0.5013 0.0085 0.0001 0.5412 -0.0004 0.0013 -0.1382 0.0158 -0.0015 0.6600 0.0172 0.0013 -0.0053 -0.0006 0.0171 -0.0031 -0.0054 -0.0017 0.0078 0.0020 0.0061 0.0004 ( 49.21%) 0.7015* C 46 s( 30.48%)p 2.28( 69.47%)d 0.00( 0.06%) 0.0007 0.5520 0.0061 0.0016 -0.5225 0.0063 0.0030 0.1321 -0.0049 0.0042 -0.6357 -0.0072 0.0018 -0.0035 -0.0003 0.0193 0.0004 -0.0039 -0.0009 0.0085 -0.0005 0.0104 -0.0004 56. (1.98288) BD ( 1) C 42 - H 43 ( 60.15%) 0.7756* C 42 s( 24.17%)p 3.13( 75.74%)d 0.00( 0.09%) 0.0000 -0.4917 0.0024 0.0004 0.5514 -0.0114 -0.0043 -0.1020 -0.0083 -0.0006 0.6652 0.0120 -0.0023 0.0033 0.0016 -0.0241 -0.0017 0.0066 -0.0011 -0.0082 -0.0009 -0.0129 -0.0004 ( 39.85%) 0.6313* H 43 s( 99.99%)p 0.00( 0.01%) -0.9999 0.0006 -0.0004 -0.0083 0.0012 -0.0084 57. (1.98486) BD ( 1) C 42 - H 44 ( 60.08%) 0.7751* C 42 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0001 -0.4752 -0.0010 0.0005 0.4048 -0.0082 0.0018 -0.2785 -0.0068 0.0011 -0.7292 -0.0070 -0.0032 0.0083 0.0010 0.0155 0.0027 -0.0164 0.0008 0.0023 -0.0028 -0.0162 -0.0008 ( 39.92%) 0.6318* H 44 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0007 -0.0004 -0.0078 0.0046 0.0136 58. (1.98794) BD ( 1) C 42 - H 45 ( 59.42%) 0.7708* C 42 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 -0.4791 0.0016 0.0007 -0.1494 -0.0150 0.0013 0.8586 -0.0045 0.0030 -0.0986 0.0026 -0.0014 0.0148 -0.0030 -0.0007 -0.0003 0.0030 0.0018 0.0220 0.0028 0.0123 0.0018 ( 40.58%) 0.6371* H 45 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0020 -0.0006 0.0016 -0.0160 0.0024 59. (1.98808) BD ( 1) C 46 - H 47 ( 59.52%) 0.7715* C 46 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 -0.4791 0.0050 0.0007 -0.2550 0.0093 -0.0027 0.8386 0.0031 0.0042 -0.0317 0.0138 -0.0015 0.0105 0.0031 0.0026 -0.0015 -0.0038 0.0032 0.0238 -0.0002 0.0146 0.0012 ( 40.48%) 0.6363* H 47 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 0.0052 -0.0146 0.0002 60. (1.98530) BD ( 1) C 46 - H 48 ( 59.76%) 0.7731* C 46 s( 22.78%)p 3.39( 77.14%)d 0.00( 0.09%) -0.0001 0.4773 0.0011 -0.0004 -0.3838 -0.0139 -0.0013 0.1849 0.0023 0.0008 0.7679 -0.0034 0.0029 -0.0069 0.0017 -0.0221 -0.0002 0.0090 0.0013 0.0059 -0.0013 0.0138 0.0032 ( 40.24%) 0.6343* H 48 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0013 0.0004 0.0075 -0.0032 -0.0143 61. (1.98574) BD ( 1) C 46 - H 49 ( 59.93%) 0.7741* C 46 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 0.4873 -0.0011 -0.0004 0.7165 -0.0037 -0.0051 0.4939 0.0047 -0.0025 -0.0635 -0.0150 -0.0011 0.0242 0.0011 -0.0058 0.0003 -0.0041 0.0012 0.0082 0.0002 -0.0140 -0.0015 ( 40.07%) 0.6330* H 49 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0004 -0.0107 -0.0069 0.0000 62. (1.95732) BD ( 1) C 50 - H 51 ( 61.43%) 0.7838* C 50 s( 22.16%)p 3.51( 77.76%)d 0.00( 0.08%) -0.0002 0.4705 -0.0165 -0.0006 -0.2118 0.0173 -0.0014 0.8242 -0.0071 -0.0009 0.2299 -0.0152 0.0002 -0.0127 -0.0037 -0.0044 -0.0015 0.0138 0.0020 -0.0185 -0.0016 -0.0091 0.0001 ( 38.57%) 0.6210* H 51 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0013 0.0008 0.0024 -0.0118 -0.0058 63. (1.96695) BD ( 1) C 50 - C 52 ( 51.36%) 0.7167* C 50 s( 25.52%)p 2.92( 74.43%)d 0.00( 0.04%) 0.0002 0.5051 0.0096 0.0001 0.8573 0.0052 0.0026 -0.0442 0.0189 -0.0011 -0.0841 0.0007 0.0000 -0.0037 -0.0013 -0.0030 -0.0010 0.0012 -0.0002 0.0173 0.0002 -0.0100 0.0028 ( 48.64%) 0.6974* C 52 s( 29.93%)p 2.34( 70.01%)d 0.00( 0.06%) 0.0006 0.5471 0.0070 0.0014 -0.8311 0.0026 0.0022 0.0279 -0.0063 0.0032 0.0923 0.0073 0.0031 0.0002 -0.0008 -0.0046 -0.0004 -0.0008 0.0002 0.0201 0.0009 -0.0114 -0.0004 64. (1.97055) BD ( 1) C 50 - C 56 ( 50.81%) 0.7128* C 50 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0001 0.5000 0.0068 0.0001 -0.3782 -0.0007 -0.0014 -0.1704 0.0178 -0.0008 -0.7597 -0.0123 -0.0016 0.0037 0.0015 0.0128 -0.0030 0.0068 -0.0004 0.0015 0.0002 0.0112 -0.0006 ( 49.19%) 0.7014* C 56 s( 30.16%)p 2.31( 69.77%)d 0.00( 0.07%) 0.0005 0.5491 0.0021 0.0016 0.3546 -0.0071 -0.0023 0.1426 -0.0046 0.0011 0.7427 0.0062 -0.0017 0.0030 0.0000 0.0173 -0.0005 0.0052 0.0006 0.0039 -0.0004 0.0184 -0.0009 65. (1.98600) BD ( 1) C 52 - H 53 ( 60.73%) 0.7793* C 52 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) 0.0000 0.4969 -0.0017 -0.0002 0.4151 -0.0151 -0.0038 0.2227 -0.0006 -0.0015 0.7279 0.0118 -0.0033 0.0051 0.0011 0.0181 0.0024 0.0117 0.0003 0.0033 -0.0008 0.0191 0.0000 ( 39.27%) 0.6266* H 53 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0002 -0.0063 -0.0039 -0.0098 66. (1.98513) BD ( 1) C 52 - H 54 ( 59.83%) 0.7735* C 52 s( 22.56%)p 3.43( 77.35%)d 0.00( 0.09%) -0.0001 0.4749 0.0008 -0.0005 0.2595 -0.0122 0.0015 0.5456 0.0039 0.0015 -0.6390 -0.0072 -0.0023 0.0042 0.0037 -0.0061 -0.0029 -0.0246 0.0001 -0.0107 0.0003 0.0096 0.0004 ( 40.17%) 0.6338* H 54 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0011 0.0004 -0.0050 -0.0099 0.0116 67. (1.98727) BD ( 1) C 52 - H 55 ( 59.41%) 0.7708* C 52 s( 22.77%)p 3.39( 77.13%)d 0.00( 0.09%) -0.0001 0.4772 -0.0042 -0.0006 0.2613 -0.0162 0.0032 -0.8067 -0.0041 -0.0028 -0.2280 0.0000 -0.0015 -0.0075 -0.0048 -0.0027 -0.0009 0.0116 0.0010 -0.0242 0.0009 -0.0109 -0.0011 ( 40.59%) 0.6371* H 55 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0017 0.0006 -0.0052 0.0141 0.0039 68. (1.98804) BD ( 1) C 56 - H 57 ( 59.66%) 0.7724* C 56 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.09%) 0.0000 -0.4812 0.0005 0.0006 -0.2476 -0.0091 0.0003 0.7749 0.0007 0.0008 0.3247 -0.0145 0.0019 0.0156 -0.0004 0.0065 0.0001 -0.0113 -0.0044 0.0180 0.0017 0.0124 -0.0009 ( 40.34%) 0.6352* H 57 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0007 0.0038 -0.0138 -0.0064 69. (1.98526) BD ( 1) C 56 - H 58 ( 59.90%) 0.7740* C 56 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.09%) -0.0001 0.4758 0.0005 -0.0004 0.2360 0.0080 -0.0002 0.6148 0.0070 0.0002 -0.5820 0.0092 -0.0012 0.0126 -0.0009 -0.0108 -0.0001 -0.0215 -0.0032 -0.0120 0.0000 -0.0016 0.0030 ( 40.10%) 0.6332* H 58 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0004 -0.0042 -0.0108 0.0105 70. (1.97826) BD ( 1) C 56 - H 59 ( 59.98%) 0.7745* C 56 s( 23.99%)p 3.16( 75.91%)d 0.00( 0.10%) 0.0001 -0.4898 0.0007 0.0005 0.8695 0.0028 0.0003 -0.0044 -0.0016 0.0014 -0.0526 -0.0158 0.0022 0.0020 -0.0010 0.0102 -0.0027 0.0006 -0.0002 -0.0229 -0.0033 0.0173 -0.0009 ( 40.02%) 0.6326* H 59 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0002 -0.0152 0.0008 0.0007 71. (1.96754) BD ( 1) C 60 - C 61 ( 49.99%) 0.7071* C 60 s( 35.84%)p 1.79( 64.07%)d 0.00( 0.09%) 0.0000 0.5985 0.0151 0.0005 -0.6877 -0.0126 -0.0024 0.3087 0.0037 -0.0003 0.2690 0.0070 0.0002 0.0009 -0.0094 -0.0061 -0.0071 0.0136 -0.0016 0.0174 0.0049 -0.0137 -0.0010 ( 50.01%) 0.7072* C 61 s( 35.37%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5946 0.0119 -0.0005 0.7163 0.0074 0.0019 -0.2409 0.0087 -0.0015 -0.2727 0.0092 -0.0007 -0.0089 -0.0046 -0.0101 -0.0046 0.0116 -0.0071 0.0091 0.0058 -0.0068 -0.0011 72. (1.96897) BD ( 1) C 60 - C 67 ( 49.84%) 0.7060* C 60 s( 36.29%)p 1.75( 63.63%)d 0.00( 0.08%) 0.0000 0.6023 0.0141 0.0008 0.0540 0.0051 -0.0007 -0.6554 -0.0135 -0.0011 -0.4512 -0.0013 -0.0006 0.0065 -0.0026 0.0037 -0.0008 0.0208 0.0068 -0.0055 -0.0099 -0.0105 0.0025 ( 50.16%) 0.7082* C 67 s( 35.53%)p 1.81( 64.41%)d 0.00( 0.06%) 0.0000 0.5960 0.0101 -0.0007 0.0160 0.0135 -0.0003 0.6857 -0.0041 0.0012 0.4164 0.0036 0.0014 -0.0032 0.0024 -0.0026 0.0022 0.0178 0.0026 -0.0068 -0.0103 -0.0063 0.0040 73. (1.65282) BD ( 2) C 60 - C 67 ( 52.82%) 0.7268* C 60 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0003 -0.0015 0.0096 -0.0002 0.0687 0.0042 -0.0001 -0.5622 -0.0151 -0.0014 0.8236 0.0193 0.0025 -0.0014 0.0027 0.0004 -0.0033 -0.0033 -0.0045 -0.0031 -0.0046 -0.0066 -0.0061 ( 47.18%) 0.6869* C 67 s( 0.02%)p99.99( 99.96%)d 1.47( 0.03%) 0.0002 0.0113 0.0073 0.0005 0.0249 0.0011 0.0000 -0.5265 -0.0025 0.0004 0.8494 0.0181 0.0007 0.0043 0.0008 -0.0061 -0.0008 0.0072 0.0018 0.0066 0.0016 0.0090 0.0054 74. (1.96671) BD ( 1) C 61 - C 62 ( 50.34%) 0.7095* C 61 s( 33.25%)p 2.01( 66.67%)d 0.00( 0.08%) -0.0001 0.5766 0.0048 0.0010 -0.6901 -0.0120 -0.0015 -0.3739 0.0010 -0.0002 -0.2248 0.0058 -0.0001 0.0143 0.0066 0.0082 0.0052 0.0141 -0.0073 0.0073 0.0046 -0.0093 -0.0018 ( 49.66%) 0.7047* C 62 s( 36.82%)p 1.71( 63.11%)d 0.00( 0.08%) 0.0001 0.6068 0.0041 -0.0009 0.6621 -0.0100 0.0009 0.3665 0.0106 -0.0009 0.2409 0.0107 -0.0005 0.0106 0.0066 0.0047 0.0051 0.0124 -0.0037 0.0147 0.0018 -0.0131 -0.0004 75. (1.65675) BD ( 2) C 61 - C 62 ( 48.88%) 0.6992* C 61 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0029 0.0067 0.0006 0.0857 0.0017 0.0002 -0.6276 -0.0042 -0.0005 0.7736 0.0007 -0.0007 0.0033 0.0034 -0.0076 -0.0036 -0.0022 -0.0019 -0.0068 -0.0017 -0.0121 -0.0015 ( 51.12%) 0.7150* C 62 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0036 0.0033 0.0006 0.0582 0.0021 0.0005 -0.6156 0.0011 -0.0038 0.7857 -0.0005 0.0044 -0.0099 -0.0018 0.0132 0.0023 0.0031 -0.0007 0.0032 0.0002 0.0009 -0.0004 76. (1.96579) BD ( 1) C 61 - C 68 ( 50.48%) 0.7105* C 61 s( 31.33%)p 2.19( 68.64%)d 0.00( 0.04%) 0.0000 0.5596 -0.0119 -0.0005 -0.0495 0.0054 0.0006 0.6382 -0.0211 -0.0007 0.5253 -0.0145 -0.0003 -0.0030 -0.0009 -0.0048 0.0014 0.0151 0.0017 -0.0005 -0.0091 -0.0016 0.0046 ( 49.52%) 0.7037* C 68 s( 27.46%)p 2.64( 72.48%)d 0.00( 0.06%) 0.0003 0.5240 0.0026 0.0006 0.0598 0.0019 -0.0005 -0.6254 0.0040 0.0002 -0.5746 0.0017 0.0003 -0.0024 0.0007 -0.0031 -0.0003 0.0214 0.0011 -0.0118 -0.0034 0.0039 0.0006 77. (1.97624) BD ( 1) C 62 - H 63 ( 60.15%) 0.7755* C 62 s( 27.13%)p 2.68( 72.81%)d 0.00( 0.05%) 0.0005 -0.5205 0.0206 0.0003 0.7459 -0.0018 -0.0054 -0.2960 0.0119 0.0012 -0.2896 0.0097 0.0015 0.0104 0.0053 0.0095 0.0041 -0.0086 0.0035 -0.0110 -0.0035 0.0085 0.0003 ( 39.85%) 0.6313* H 63 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0014 -0.0124 0.0058 0.0050 78. (1.97625) BD ( 1) C 62 - C 64 ( 50.25%) 0.7088* C 62 s( 35.91%)p 1.78( 64.01%)d 0.00( 0.08%) 0.0001 0.5989 0.0194 0.0013 -0.0225 -0.0443 0.0011 -0.6306 -0.0113 -0.0009 -0.4897 -0.0031 -0.0008 -0.0048 0.0014 -0.0055 0.0022 0.0250 0.0020 -0.0052 -0.0086 -0.0045 0.0040 ( 49.75%) 0.7054* C 64 s( 36.18%)p 1.76( 63.74%)d 0.00( 0.08%) 0.0001 0.6014 0.0126 0.0002 -0.0515 0.0429 0.0018 0.6454 -0.0061 -0.0001 0.4650 -0.0063 -0.0001 0.0042 -0.0018 0.0025 -0.0010 0.0250 0.0008 -0.0068 -0.0077 -0.0046 0.0041 79. (1.97646) BD ( 1) C 64 - C 65 ( 49.73%) 0.7052* C 64 s( 36.06%)p 1.77( 63.86%)d 0.00( 0.08%) 0.0001 0.6004 0.0121 0.0004 0.6840 0.0119 0.0008 -0.3194 0.0345 0.0014 -0.2584 0.0240 0.0010 -0.0081 -0.0063 -0.0066 -0.0044 0.0108 -0.0044 0.0175 0.0013 -0.0142 0.0009 ( 50.27%) 0.7090* C 65 s( 35.98%)p 1.78( 63.93%)d 0.00( 0.08%) 0.0001 0.5995 0.0196 0.0011 -0.7179 -0.0291 -0.0003 0.2872 -0.0284 0.0009 0.1986 -0.0183 0.0007 -0.0128 -0.0051 -0.0095 -0.0036 0.0162 -0.0058 0.0081 0.0054 -0.0119 -0.0002 80. (1.66630) BD ( 2) C 64 - C 65 ( 49.40%) 0.7029* C 64 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0045 0.0024 0.0000 0.0286 0.0001 0.0005 -0.5854 -0.0022 -0.0049 0.8100 0.0037 0.0072 -0.0084 -0.0032 0.0116 0.0047 0.0001 -0.0003 0.0004 -0.0004 0.0003 -0.0017 ( 50.60%) 0.7113* C 65 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 0.0037 0.0016 0.0000 0.0031 -0.0005 -0.0005 -0.5687 0.0011 -0.0038 0.8223 -0.0011 0.0056 0.0027 0.0035 -0.0039 -0.0048 0.0050 0.0008 0.0057 0.0009 0.0101 0.0025 81. (1.97933) BD ( 1) C 64 - H 118 ( 60.07%) 0.7750* C 64 s( 27.62%)p 2.62( 72.33%)d 0.00( 0.05%) 0.0004 -0.5251 0.0213 0.0005 0.7254 0.0122 -0.0061 0.3701 0.0064 -0.0032 0.2447 0.0039 -0.0021 -0.0133 -0.0046 -0.0082 -0.0035 -0.0073 0.0030 -0.0103 -0.0019 0.0095 0.0001 ( 39.93%) 0.6319* H 118 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0013 -0.0134 -0.0068 -0.0046 82. (1.97652) BD ( 1) C 65 - H 66 ( 60.06%) 0.7750* C 65 s( 27.14%)p 2.68( 72.81%)d 0.00( 0.05%) 0.0004 -0.5205 0.0217 0.0005 -0.0197 0.0126 -0.0009 0.7004 -0.0076 -0.0051 0.4868 -0.0053 -0.0034 0.0013 0.0001 0.0013 -0.0003 -0.0191 -0.0025 0.0091 0.0075 0.0032 -0.0030 ( 39.94%) 0.6320* H 66 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0014 0.0007 -0.0123 -0.0084 83. (1.96633) BD ( 1) C 65 - C 67 ( 49.59%) 0.7042* C 65 s( 36.74%)p 1.72( 63.18%)d 0.00( 0.08%) 0.0001 0.6062 0.0049 -0.0006 0.6947 0.0087 -0.0009 0.3198 -0.0126 0.0010 0.2159 -0.0102 0.0005 0.0125 0.0061 0.0079 0.0042 0.0158 -0.0047 0.0089 0.0032 -0.0125 0.0001 ( 50.41%) 0.7100* C 67 s( 33.13%)p 2.02( 66.79%)d 0.00( 0.08%) -0.0002 0.5756 0.0062 0.0011 -0.7046 -0.0034 -0.0013 -0.3574 -0.0106 -0.0012 -0.2085 -0.0071 -0.0013 0.0086 0.0101 0.0056 0.0062 0.0102 -0.0048 0.0150 0.0014 -0.0137 0.0013 84. (1.96669) BD ( 1) C 67 - C 78 ( 50.32%) 0.7093* C 67 s( 31.26%)p 2.20( 68.71%)d 0.00( 0.04%) 0.0001 0.5590 -0.0113 -0.0004 0.7081 -0.0201 -0.0003 -0.3523 0.0095 0.0008 -0.2467 0.0140 0.0008 -0.0071 -0.0070 -0.0058 -0.0036 0.0110 -0.0050 0.0030 0.0042 -0.0071 0.0002 ( 49.68%) 0.7049* C 78 s( 27.67%)p 2.61( 72.26%)d 0.00( 0.07%) 0.0003 0.5261 0.0020 0.0008 -0.7184 0.0022 0.0002 0.3816 -0.0002 -0.0012 0.2466 0.0034 -0.0001 -0.0170 -0.0017 -0.0109 -0.0017 0.0055 -0.0023 0.0108 0.0014 -0.0092 -0.0003 85. (1.95753) BD ( 1) C 68 - H 69 ( 60.99%) 0.7809* C 68 s( 21.48%)p 3.65( 78.44%)d 0.00( 0.08%) -0.0002 0.4632 -0.0171 -0.0007 0.8156 -0.0199 -0.0005 0.2763 0.0016 -0.0009 0.2059 0.0053 -0.0004 0.0116 0.0009 0.0088 0.0007 0.0023 0.0002 0.0201 0.0040 -0.0124 -0.0019 ( 39.01%) 0.6246* H 69 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0008 0.0012 -0.0132 -0.0035 -0.0021 86. (1.97166) BD ( 1) C 68 - C 70 ( 50.81%) 0.7128* C 68 s( 25.81%)p 2.87( 74.15%)d 0.00( 0.04%) 0.0002 0.5079 0.0093 0.0000 -0.4364 0.0086 -0.0020 0.6723 0.0180 0.0016 -0.3141 0.0019 -0.0017 -0.0132 -0.0013 0.0070 -0.0017 -0.0106 0.0015 -0.0043 0.0018 -0.0058 0.0011 ( 49.19%) 0.7013* C 70 s( 30.32%)p 2.30( 69.62%)d 0.00( 0.06%) 0.0006 0.5506 0.0051 0.0015 0.4090 -0.0010 0.0030 -0.6650 -0.0053 0.0027 0.2941 -0.0102 -0.0017 -0.0167 -0.0004 0.0069 0.0005 -0.0111 -0.0006 -0.0095 0.0002 -0.0079 0.0001 87. (1.96894) BD ( 1) C 68 - C 74 ( 50.77%) 0.7125* C 68 s( 25.25%)p 2.96( 74.71%)d 0.00( 0.04%) 0.0002 0.5025 0.0083 0.0001 -0.3727 0.0124 -0.0009 -0.2823 0.0055 -0.0014 0.7267 0.0179 0.0019 0.0065 -0.0006 -0.0115 -0.0007 -0.0094 0.0016 0.0004 -0.0025 0.0095 -0.0020 ( 49.23%) 0.7016* C 74 s( 30.63%)p 2.26( 69.30%)d 0.00( 0.07%) 0.0006 0.5534 0.0053 0.0016 0.3441 -0.0039 0.0008 0.2676 -0.0066 -0.0002 -0.7091 -0.0077 0.0033 0.0058 -0.0005 -0.0152 0.0005 -0.0121 0.0003 0.0000 0.0008 0.0171 -0.0019 88. (1.98580) BD ( 1) C 70 - H 71 ( 60.41%) 0.7772* C 70 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.09%) 0.0000 0.4906 -0.0019 -0.0003 0.4119 0.0115 -0.0012 0.3595 -0.0136 -0.0036 -0.6776 -0.0026 0.0037 0.0087 0.0024 -0.0209 -0.0004 -0.0147 -0.0011 0.0037 -0.0006 0.0119 0.0010 ( 39.59%) 0.6292* H 71 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0005 0.0002 -0.0056 -0.0056 0.0092 89. (1.98595) BD ( 1) C 70 - H 72 ( 59.78%) 0.7731* C 70 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) -0.0001 0.4762 0.0008 -0.0005 -0.0841 0.0047 -0.0006 0.6164 -0.0067 0.0023 0.6205 0.0126 0.0018 -0.0006 -0.0010 -0.0009 -0.0022 0.0247 0.0020 -0.0090 -0.0022 0.0128 -0.0025 ( 40.22%) 0.6342* H 72 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0004 0.0015 -0.0111 -0.0113 90. (1.98762) BD ( 1) C 70 - H 73 ( 59.49%) 0.7713* C 70 s( 22.89%)p 3.37( 77.02%)d 0.00( 0.09%) 0.0000 -0.4784 0.0029 0.0007 0.8091 -0.0037 0.0043 0.2174 0.0141 -0.0021 0.2608 -0.0045 0.0009 -0.0177 0.0024 -0.0116 -0.0022 -0.0072 0.0011 -0.0172 -0.0034 0.0106 0.0007 ( 40.51%) 0.6364* H 73 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 -0.0144 -0.0029 -0.0046 91. (1.98779) BD ( 1) C 74 - H 75 ( 59.55%) 0.7717* C 74 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 -0.4811 0.0026 0.0006 0.8271 -0.0030 0.0017 0.2603 -0.0054 0.0003 0.1247 0.0163 -0.0015 -0.0115 -0.0026 -0.0130 0.0026 -0.0049 0.0011 -0.0198 -0.0019 0.0127 0.0020 ( 40.45%) 0.6360* H 75 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 -0.0147 -0.0054 -0.0019 92. (1.98533) BD ( 1) C 74 - H 76 ( 59.67%) 0.7725* C 74 s( 22.86%)p 3.37( 77.06%)d 0.00( 0.09%) -0.0001 0.4781 0.0001 -0.0004 -0.0130 0.0036 -0.0006 0.6348 0.0110 -0.0005 0.6060 -0.0091 0.0005 0.0017 -0.0017 0.0024 -0.0013 0.0242 0.0025 -0.0163 0.0008 0.0000 0.0032 ( 40.33%) 0.6350* H 76 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0003 0.0004 -0.0112 -0.0110 93. (1.98748) BD ( 1) C 74 - H 77 ( 60.00%) 0.7746* C 74 s( 23.32%)p 3.28( 76.59%)d 0.00( 0.09%) 0.0001 -0.4829 0.0016 0.0005 -0.4428 -0.0097 -0.0002 0.6756 0.0023 0.0004 -0.3364 0.0103 -0.0018 0.0221 0.0002 -0.0091 -0.0014 0.0093 0.0038 0.0060 0.0025 0.0126 -0.0020 ( 40.00%) 0.6324* H 77 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0002 0.0085 -0.0119 0.0052 94. (1.95376) BD ( 1) C 78 - H 79 ( 60.70%) 0.7791* C 78 s( 21.44%)p 3.66( 78.47%)d 0.00( 0.08%) -0.0002 0.4628 -0.0166 -0.0008 0.6825 -0.0034 -0.0018 0.3762 -0.0204 0.0010 0.4206 -0.0063 -0.0001 0.0161 0.0024 0.0183 0.0017 0.0119 0.0025 0.0087 -0.0001 -0.0031 -0.0002 ( 39.30%) 0.6269* H 79 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0020 0.0010 -0.0092 -0.0055 -0.0084 95. (1.97141) BD ( 1) C 78 - C 80 ( 51.03%) 0.7144* C 78 s( 25.62%)p 2.90( 74.35%)d 0.00( 0.04%) 0.0002 0.5060 0.0098 0.0001 -0.0053 0.0185 -0.0011 -0.8379 -0.0028 -0.0025 0.2021 0.0088 0.0011 0.0020 0.0003 0.0000 -0.0022 -0.0078 0.0019 -0.0146 0.0018 -0.0079 0.0010 ( 48.97%) 0.6998* C 80 s( 30.38%)p 2.29( 69.55%)d 0.00( 0.07%) 0.0006 0.5511 0.0061 0.0015 -0.0264 -0.0077 0.0020 0.8093 0.0013 -0.0018 -0.1996 0.0009 0.0016 -0.0024 0.0005 -0.0004 0.0005 -0.0120 0.0011 -0.0210 0.0005 -0.0107 0.0005 96. (1.97036) BD ( 1) C 78 - C 84 ( 50.75%) 0.7124* C 78 s( 25.27%)p 2.96( 74.69%)d 0.00( 0.04%) 0.0002 0.5026 0.0082 0.0000 0.1286 0.0157 -0.0004 0.0982 0.0007 0.0009 -0.8488 -0.0052 -0.0033 0.0007 -0.0024 -0.0027 0.0014 -0.0042 0.0010 -0.0004 -0.0015 0.0183 -0.0021 ( 49.25%) 0.7018* C 84 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) 0.0006 0.5488 0.0046 0.0016 -0.1212 -0.0008 0.0014 -0.0913 0.0094 0.0019 0.8216 -0.0009 -0.0016 0.0008 0.0000 -0.0083 0.0010 -0.0047 -0.0001 0.0000 0.0005 0.0240 0.0001 97. (1.98714) BD ( 1) C 80 - H 81 ( 60.09%) 0.7752* C 80 s( 23.41%)p 3.27( 76.50%)d 0.00( 0.09%) -0.0001 0.4838 -0.0014 -0.0004 -0.1500 -0.0045 -0.0016 -0.1237 0.0137 -0.0025 0.8526 0.0032 -0.0004 0.0012 -0.0002 -0.0071 -0.0017 0.0005 -0.0038 0.0026 -0.0006 0.0280 0.0018 ( 39.91%) 0.6318* H 81 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0003 0.0019 0.0016 -0.0152 98. (1.98493) BD ( 1) C 80 - H 82 ( 60.03%) 0.7748* C 80 s( 22.98%)p 3.35( 76.93%)d 0.00( 0.09%) -0.0001 0.4793 -0.0009 -0.0005 0.7847 0.0061 0.0005 -0.3457 0.0092 -0.0018 -0.1840 -0.0081 -0.0003 -0.0131 -0.0033 -0.0114 0.0001 0.0044 0.0003 0.0220 -0.0013 -0.0109 -0.0013 ( 39.97%) 0.6322* H 82 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0003 -0.0137 0.0057 0.0026 99. (1.98775) BD ( 1) C 80 - H 83 ( 59.54%) 0.7716* C 80 s( 23.19%)p 3.31( 76.72%)d 0.00( 0.09%) 0.0000 0.4816 -0.0024 -0.0005 -0.5999 -0.0025 0.0004 -0.4568 0.0153 -0.0019 -0.4452 -0.0081 -0.0001 0.0150 0.0031 0.0195 0.0005 0.0125 0.0018 0.0103 -0.0021 0.0000 -0.0020 ( 40.46%) 0.6361* H 83 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0006 0.0109 0.0091 0.0076 100. (1.98713) BD ( 1) C 84 - H 85 ( 59.92%) 0.7741* C 84 s( 23.05%)p 3.33( 76.86%)d 0.00( 0.09%) 0.0000 0.4801 -0.0007 -0.0005 -0.6231 -0.0065 0.0003 -0.4126 -0.0053 -0.0005 -0.4580 0.0144 -0.0020 0.0180 0.0009 0.0164 0.0032 0.0106 0.0020 0.0089 -0.0002 -0.0096 0.0032 ( 40.08%) 0.6331* H 85 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0021 0.0006 0.0117 0.0069 0.0087 101. (1.98447) BD ( 1) C 84 - H 86 ( 60.02%) 0.7747* C 84 s( 22.81%)p 3.38( 77.10%)d 0.00( 0.09%) -0.0001 0.4776 -0.0002 -0.0004 0.7720 0.0041 -0.0003 -0.3406 -0.0019 -0.0011 -0.2426 0.0130 -0.0010 -0.0172 -0.0015 -0.0065 -0.0037 0.0039 0.0013 0.0167 0.0007 -0.0144 -0.0003 ( 39.98%) 0.6323* H 86 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0004 -0.0135 0.0062 0.0049 102. (1.97794) BD ( 1) C 84 - H 87 ( 59.84%) 0.7736* C 84 s( 23.96%)p 3.17( 75.94%)d 0.00( 0.10%) 0.0000 0.4895 -0.0024 -0.0005 -0.0063 -0.0001 -0.0015 0.8392 0.0091 -0.0002 -0.2342 0.0134 -0.0033 0.0002 -0.0009 0.0025 -0.0015 -0.0083 -0.0023 -0.0234 -0.0026 -0.0181 0.0025 ( 40.16%) 0.6337* H 87 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0006 0.0003 0.0007 -0.0142 0.0044 103. (1.96775) BD ( 1) C 88 - C 89 ( 49.81%) 0.7058* C 88 s( 35.08%)p 1.85( 64.83%)d 0.00( 0.09%) -0.0002 0.5920 0.0189 0.0007 0.3010 0.0082 0.0003 0.5485 0.0157 0.0013 0.5060 0.0207 0.0001 0.0101 0.0055 0.0151 0.0020 0.0082 0.0109 -0.0181 0.0007 -0.0043 0.0013 ( 50.19%) 0.7084* C 89 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5940 0.0132 -0.0009 -0.2913 0.0012 -0.0010 -0.5858 -0.0085 -0.0012 -0.4670 0.0116 -0.0020 0.0093 0.0037 0.0153 -0.0055 0.0132 0.0067 -0.0084 0.0021 0.0046 -0.0037 104. (1.96899) BD ( 1) C 88 - C 95 ( 49.74%) 0.7052* C 88 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.07%) 0.0002 -0.6021 -0.0212 -0.0003 0.3655 0.0210 -0.0001 -0.1824 0.0034 -0.0014 0.6845 0.0190 0.0009 0.0056 0.0024 -0.0125 -0.0063 0.0127 0.0040 0.0102 -0.0054 -0.0112 -0.0074 ( 50.26%) 0.7090* C 95 s( 35.59%)p 1.81( 64.35%)d 0.00( 0.06%) 0.0001 -0.5964 -0.0126 0.0008 -0.3267 0.0102 -0.0015 0.2584 0.0136 -0.0003 -0.6854 -0.0012 -0.0018 0.0038 0.0020 -0.0174 0.0014 0.0047 0.0071 0.0013 -0.0049 -0.0138 -0.0032 105. (1.64353) BD ( 2) C 88 - C 95 ( 54.59%) 0.7388* C 88 s( 0.04%)p99.99( 99.93%)d 0.85( 0.03%) -0.0009 0.0051 -0.0191 0.0003 0.8769 0.0155 0.0009 -0.0456 0.0085 -0.0015 -0.4773 0.0006 -0.0012 -0.0013 0.0064 -0.0131 -0.0022 0.0001 -0.0028 0.0069 -0.0044 0.0029 0.0054 ( 45.41%) 0.6739* C 95 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0004 0.0023 -0.0036 -0.0002 0.9003 0.0139 0.0004 -0.0097 0.0104 0.0001 -0.4342 -0.0145 0.0012 0.0034 -0.0012 0.0062 0.0049 0.0000 -0.0006 0.0088 -0.0003 -0.0099 -0.0041 106. (1.96729) BD ( 1) C 89 - C 90 ( 50.28%) 0.7091* C 89 s( 33.18%)p 2.01( 66.74%)d 0.00( 0.08%) -0.0001 0.5760 0.0057 0.0013 -0.0767 0.0035 -0.0002 0.7867 0.0120 0.0020 -0.2060 0.0083 0.0004 -0.0057 -0.0008 0.0088 -0.0083 -0.0112 -0.0024 -0.0196 -0.0033 -0.0046 -0.0079 ( 49.72%) 0.7051* C 90 s( 36.94%)p 1.71( 62.98%)d 0.00( 0.08%) 0.0001 0.6077 0.0054 -0.0008 0.1065 0.0079 -0.0008 -0.7606 0.0053 -0.0003 0.1991 0.0159 -0.0006 -0.0010 -0.0025 0.0094 -0.0050 -0.0037 -0.0044 -0.0235 -0.0031 -0.0066 -0.0055 107. (1.65582) BD ( 2) C 89 - C 90 ( 48.33%) 0.6952* C 89 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0037 -0.0051 -0.0001 0.8734 0.0041 -0.0004 -0.0444 0.0018 -0.0011 -0.4845 0.0022 0.0001 0.0110 0.0049 -0.0080 0.0011 -0.0055 -0.0032 -0.0043 0.0000 0.0083 0.0002 ( 51.67%) 0.7188* C 90 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0040 -0.0030 -0.0005 0.8689 0.0009 0.0052 -0.0109 0.0001 0.0012 -0.4945 0.0012 -0.0035 -0.0150 -0.0023 -0.0022 0.0002 0.0078 0.0013 -0.0006 -0.0008 0.0021 0.0006 108. (1.96607) BD ( 1) C 89 - C 96 ( 50.90%) 0.7135* C 89 s( 31.47%)p 2.18( 68.49%)d 0.00( 0.04%) 0.0000 0.5608 -0.0138 -0.0005 0.3817 -0.0099 -0.0001 -0.1873 0.0054 -0.0004 0.7095 -0.0262 -0.0008 0.0005 -0.0030 0.0130 0.0004 0.0003 -0.0046 -0.0036 0.0076 0.0097 0.0038 ( 49.10%) 0.7007* C 96 s( 27.25%)p 2.67( 72.68%)d 0.00( 0.07%) 0.0003 0.5220 0.0031 0.0004 -0.3761 0.0054 0.0003 0.1824 -0.0024 0.0011 -0.7430 -0.0012 0.0001 -0.0042 -0.0002 0.0175 0.0001 -0.0079 -0.0021 0.0043 0.0026 0.0159 0.0001 109. (1.97627) BD ( 1) C 90 - H 91 ( 60.36%) 0.7769* C 90 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) -0.0005 0.5217 -0.0214 -0.0004 0.3084 -0.0073 -0.0016 0.5971 0.0015 -0.0046 0.5244 -0.0130 -0.0032 0.0082 0.0040 0.0111 -0.0010 0.0132 0.0074 -0.0088 0.0010 0.0028 -0.0006 ( 39.64%) 0.6296* H 91 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0014 -0.0057 -0.0100 -0.0093 110. (1.97656) BD ( 1) C 90 - C 92 ( 50.22%) 0.7086* C 90 s( 35.66%)p 1.80( 64.25%)d 0.00( 0.08%) 0.0001 0.5969 0.0191 0.0013 -0.3711 0.0003 -0.0006 0.2523 0.0454 -0.0005 -0.6626 0.0029 -0.0013 -0.0010 -0.0037 0.0232 0.0005 -0.0020 -0.0062 -0.0039 0.0058 0.0136 0.0040 ( 49.78%) 0.7056* C 92 s( 36.04%)p 1.77( 63.88%)d 0.00( 0.08%) 0.0001 0.6002 0.0114 0.0004 0.3794 -0.0099 -0.0002 -0.1851 -0.0383 -0.0018 0.6773 -0.0180 -0.0002 -0.0065 -0.0014 0.0198 0.0010 -0.0117 -0.0023 -0.0069 0.0071 0.0099 0.0045 111. (1.97682) BD ( 1) C 92 - C 93 ( 49.73%) 0.7052* C 92 s( 36.24%)p 1.76( 63.68%)d 0.00( 0.08%) 0.0001 0.6019 0.0126 0.0004 -0.2959 0.0180 0.0006 -0.5323 -0.0235 -0.0013 -0.5137 0.0324 0.0009 0.0079 0.0040 0.0130 -0.0016 0.0145 0.0069 -0.0171 0.0035 -0.0003 0.0007 ( 50.27%) 0.7090* C 93 s( 35.95%)p 1.78( 63.97%)d 0.00( 0.08%) 0.0001 0.5992 0.0196 0.0015 0.2550 -0.0105 0.0009 0.5829 0.0394 0.0004 0.4824 -0.0218 0.0014 0.0076 0.0043 0.0185 -0.0031 0.0131 0.0082 -0.0103 0.0006 0.0080 -0.0021 112. (1.66652) BD ( 2) C 92 - C 93 ( 49.00%) 0.7000* C 92 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0007 -0.0019 -0.0002 0.8709 0.0046 0.0069 -0.0096 0.0006 -0.0001 -0.4910 -0.0015 -0.0042 -0.0133 -0.0036 -0.0029 -0.0014 0.0068 0.0023 -0.0014 -0.0018 0.0028 0.0025 ( 51.00%) 0.7142* C 93 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0039 -0.0015 0.0003 0.8820 -0.0028 0.0054 0.0000 0.0000 0.0001 -0.4710 0.0007 -0.0023 0.0004 0.0043 0.0082 0.0022 -0.0004 -0.0024 0.0066 0.0012 -0.0099 -0.0031 113. (1.97925) BD ( 1) C 92 - H 117 ( 60.18%) 0.7758* C 92 s( 27.58%)p 2.62( 72.36%)d 0.00( 0.05%) -0.0004 0.5248 -0.0208 -0.0006 -0.0959 -0.0011 0.0010 0.8245 0.0135 -0.0069 -0.1853 -0.0034 0.0015 -0.0033 -0.0017 0.0034 -0.0037 -0.0078 -0.0027 -0.0186 -0.0026 -0.0080 -0.0041 ( 39.82%) 0.6310* H 117 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0013 0.0018 -0.0153 0.0034 114. (1.97580) BD ( 1) C 93 - H 94 ( 60.26%) 0.7763* C 93 s( 27.16%)p 2.68( 72.78%)d 0.00( 0.05%) 0.0005 -0.5207 0.0217 0.0003 0.3883 -0.0055 -0.0022 -0.2330 -0.0098 0.0025 0.7228 -0.0120 -0.0046 0.0034 0.0023 -0.0160 -0.0017 0.0066 0.0041 0.0013 -0.0052 -0.0123 -0.0043 ( 39.74%) 0.6304* H 94 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0021 -0.0015 -0.0068 0.0034 -0.0126 115. (1.96568) BD ( 1) C 93 - C 95 ( 49.69%) 0.7049* C 93 s( 36.75%)p 1.72( 63.17%)d 0.00( 0.08%) 0.0001 0.6062 0.0052 -0.0011 0.0750 -0.0087 0.0005 -0.7775 -0.0031 0.0005 0.1456 -0.0147 0.0007 -0.0049 -0.0015 0.0109 -0.0054 -0.0093 -0.0032 -0.0218 -0.0031 -0.0041 -0.0059 ( 50.31%) 0.7093* C 95 s( 32.72%)p 2.05( 67.20%)d 0.00( 0.08%) -0.0002 0.5720 0.0074 0.0012 -0.0711 -0.0058 -0.0006 0.8002 0.0095 0.0012 -0.1622 -0.0114 -0.0006 -0.0009 -0.0037 0.0061 -0.0063 -0.0027 -0.0066 -0.0236 -0.0010 -0.0083 -0.0064 116. (1.96704) BD ( 1) C 95 - C 106 ( 50.79%) 0.7127* C 95 s( 31.64%)p 2.16( 68.33%)d 0.00( 0.03%) -0.0001 0.5623 -0.0127 -0.0005 -0.2774 0.0046 0.0007 -0.5400 0.0140 -0.0001 -0.5605 0.0206 0.0004 0.0019 0.0049 0.0103 -0.0023 0.0074 0.0080 -0.0042 0.0017 0.0071 -0.0009 ( 49.21%) 0.7015* C 106 s( 27.30%)p 2.66( 72.63%)d 0.00( 0.07%) 0.0002 0.5225 0.0039 0.0004 0.2764 -0.0043 -0.0002 0.5366 -0.0011 0.0005 0.6016 0.0038 -0.0010 0.0093 0.0019 0.0105 -0.0006 0.0197 0.0028 -0.0061 0.0002 0.0067 -0.0007 117. (1.95471) BD ( 1) C 96 - H 97 ( 61.82%) 0.7863* C 96 s( 21.68%)p 3.61( 78.23%)d 0.00( 0.09%) 0.0002 -0.4653 0.0172 0.0006 -0.2180 -0.0018 -0.0002 0.8569 -0.0164 -0.0001 -0.0055 -0.0116 0.0008 0.0104 0.0003 -0.0001 -0.0004 -0.0037 -0.0026 0.0228 0.0036 0.0144 0.0018 ( 38.18%) 0.6179* H 97 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0017 0.0031 -0.0134 -0.0012 118. (1.97361) BD ( 1) C 96 - C 98 ( 50.83%) 0.7130* C 96 s( 25.92%)p 2.86( 74.04%)d 0.00( 0.04%) 0.0002 0.5091 0.0094 0.0001 0.7192 0.0145 0.0010 0.4596 -0.0165 0.0013 0.1064 0.0063 0.0004 0.0159 0.0002 0.0028 0.0003 0.0012 0.0001 0.0049 -0.0020 -0.0099 0.0032 ( 49.17%) 0.7012* C 98 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0005 0.5499 0.0043 0.0017 -0.7131 0.0003 0.0028 -0.4166 0.0044 -0.0014 -0.1211 -0.0112 -0.0026 0.0174 0.0006 0.0061 -0.0002 0.0024 0.0005 0.0119 -0.0010 -0.0112 -0.0001 119. (1.96559) BD ( 1) C 96 - C 102 ( 50.79%) 0.7127* C 96 s( 25.14%)p 2.98( 74.81%)d 0.00( 0.05%) 0.0002 0.5013 0.0085 0.0001 -0.5412 0.0004 -0.0013 0.1383 -0.0158 0.0015 0.6599 0.0172 0.0013 -0.0053 -0.0006 -0.0171 0.0031 0.0054 0.0017 0.0078 0.0020 0.0061 0.0004 ( 49.21%) 0.7015* C 102 s( 30.48%)p 2.28( 69.47%)d 0.00( 0.06%) 0.0007 0.5520 0.0061 0.0016 0.5226 -0.0063 -0.0030 -0.1321 0.0049 -0.0042 -0.6356 -0.0072 0.0018 -0.0035 -0.0003 -0.0193 -0.0004 0.0039 0.0009 0.0085 -0.0005 0.0104 -0.0004 120. (1.98288) BD ( 1) C 98 - H 99 ( 60.15%) 0.7756* C 98 s( 24.17%)p 3.13( 75.74%)d 0.00( 0.09%) 0.0000 0.4917 -0.0024 -0.0004 0.5515 -0.0114 -0.0043 -0.1022 -0.0082 -0.0006 -0.6651 -0.0120 0.0023 -0.0033 -0.0016 -0.0241 -0.0017 0.0066 -0.0011 0.0083 0.0009 0.0129 0.0004 ( 39.85%) 0.6312* H 99 s( 99.99%)p 0.00( 0.01%) 0.9999 -0.0006 0.0004 -0.0083 0.0013 0.0084 121. (1.98486) BD ( 1) C 98 - H 100 ( 60.08%) 0.7751* C 98 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) -0.0001 0.4752 0.0010 -0.0005 0.4047 -0.0082 0.0018 -0.2785 -0.0068 0.0011 0.7293 0.0070 0.0032 -0.0083 -0.0010 0.0155 0.0027 -0.0164 0.0008 -0.0023 0.0028 0.0162 0.0008 ( 39.92%) 0.6318* H 100 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0007 0.0004 -0.0078 0.0046 -0.0136 122. (1.98794) BD ( 1) C 98 - H 101 ( 59.42%) 0.7708* C 98 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 0.4791 -0.0016 -0.0007 -0.1493 -0.0150 0.0013 0.8587 -0.0045 0.0030 0.0984 -0.0026 0.0014 -0.0148 0.0030 -0.0007 -0.0003 0.0030 0.0018 -0.0220 -0.0028 -0.0123 -0.0018 ( 40.58%) 0.6371* H 101 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0020 0.0006 0.0016 -0.0160 -0.0024 123. (1.98808) BD ( 1) C 102 - H 103 ( 59.52%) 0.7715* C 102 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 0.4791 -0.0050 -0.0007 -0.2549 0.0093 -0.0027 0.8386 0.0031 0.0042 0.0316 -0.0138 0.0015 -0.0105 -0.0031 0.0026 -0.0015 -0.0038 0.0032 -0.0238 0.0002 -0.0146 -0.0012 ( 40.48%) 0.6363* H 103 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 0.0052 -0.0146 -0.0002 124. (1.98530) BD ( 1) C 102 - H 104 ( 59.76%) 0.7731* C 102 s( 22.78%)p 3.39( 77.14%)d 0.00( 0.09%) -0.0001 0.4773 0.0011 -0.0004 0.3837 0.0139 0.0013 -0.1849 -0.0023 -0.0008 0.7679 -0.0034 0.0029 -0.0069 0.0017 0.0221 0.0002 -0.0090 -0.0013 0.0059 -0.0013 0.0138 0.0032 ( 40.24%) 0.6343* H 104 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0013 0.0004 -0.0075 0.0032 -0.0143 125. (1.98574) BD ( 1) C 102 - H 105 ( 59.93%) 0.7741* C 102 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 -0.4873 0.0011 0.0004 0.7165 -0.0037 -0.0051 0.4938 0.0047 -0.0025 0.0636 0.0150 0.0011 -0.0242 -0.0011 -0.0058 0.0003 -0.0042 0.0012 -0.0082 -0.0002 0.0140 0.0015 ( 40.07%) 0.6330* H 105 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0004 -0.0107 -0.0069 0.0000 126. (1.95732) BD ( 1) C 106 - H 107 ( 61.43%) 0.7838* C 106 s( 22.16%)p 3.51( 77.76%)d 0.00( 0.08%) 0.0002 -0.4705 0.0165 0.0006 -0.2117 0.0173 -0.0014 0.8242 -0.0071 -0.0009 -0.2299 0.0152 -0.0002 0.0127 0.0037 -0.0044 -0.0015 0.0138 0.0020 0.0185 0.0016 0.0091 -0.0001 ( 38.57%) 0.6210* H 107 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0013 -0.0008 0.0024 -0.0118 0.0058 127. (1.96695) BD ( 1) C 106 - C 108 ( 51.36%) 0.7167* C 106 s( 25.52%)p 2.92( 74.43%)d 0.00( 0.04%) 0.0002 0.5051 0.0096 0.0001 -0.8573 -0.0052 -0.0026 0.0442 -0.0189 0.0011 -0.0841 0.0007 0.0000 -0.0037 -0.0013 0.0030 0.0010 -0.0012 0.0002 0.0173 0.0002 -0.0100 0.0028 ( 48.64%) 0.6974* C 108 s( 29.93%)p 2.34( 70.01%)d 0.00( 0.06%) 0.0006 0.5471 0.0070 0.0014 0.8311 -0.0026 -0.0022 -0.0279 0.0063 -0.0032 0.0923 0.0073 0.0031 0.0002 -0.0008 0.0046 0.0004 0.0008 -0.0002 0.0201 0.0009 -0.0114 -0.0004 128. (1.97055) BD ( 1) C 106 - C 112 ( 50.81%) 0.7128* C 106 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0001 0.5000 0.0068 0.0001 0.3782 0.0007 0.0014 0.1704 -0.0178 0.0008 -0.7597 -0.0123 -0.0016 0.0037 0.0015 -0.0128 0.0030 -0.0068 0.0004 0.0015 0.0002 0.0112 -0.0006 ( 49.19%) 0.7014* C 112 s( 30.16%)p 2.31( 69.77%)d 0.00( 0.07%) 0.0005 0.5491 0.0021 0.0016 -0.3546 0.0071 0.0023 -0.1425 0.0046 -0.0011 0.7427 0.0062 -0.0017 0.0030 0.0000 -0.0173 0.0005 -0.0052 -0.0006 0.0039 -0.0004 0.0184 -0.0009 129. (1.98600) BD ( 1) C 108 - H 109 ( 60.73%) 0.7793* C 108 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) 0.0000 0.4969 -0.0017 -0.0002 -0.4151 0.0151 0.0038 -0.2227 0.0006 0.0015 0.7279 0.0118 -0.0033 0.0051 0.0011 -0.0181 -0.0024 -0.0117 -0.0003 0.0033 -0.0008 0.0191 0.0000 ( 39.27%) 0.6266* H 109 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0002 0.0063 0.0039 -0.0098 130. (1.98513) BD ( 1) C 108 - H 110 ( 59.83%) 0.7735* C 108 s( 22.56%)p 3.43( 77.35%)d 0.00( 0.09%) -0.0001 0.4749 0.0008 -0.0005 -0.2595 0.0122 -0.0015 -0.5456 -0.0039 -0.0015 -0.6389 -0.0072 -0.0023 0.0042 0.0037 0.0061 0.0029 0.0246 -0.0001 -0.0107 0.0003 0.0096 0.0004 ( 40.17%) 0.6338* H 110 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0011 0.0004 0.0050 0.0099 0.0116 131. (1.98727) BD ( 1) C 108 - H 111 ( 59.41%) 0.7708* C 108 s( 22.77%)p 3.39( 77.13%)d 0.00( 0.09%) -0.0001 0.4772 -0.0042 -0.0006 -0.2613 0.0162 -0.0032 0.8067 0.0041 0.0028 -0.2280 0.0000 -0.0015 -0.0075 -0.0048 0.0027 0.0009 -0.0116 -0.0010 -0.0242 0.0009 -0.0109 -0.0011 ( 40.59%) 0.6371* H 111 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0017 0.0006 0.0052 -0.0141 0.0039 132. (1.98804) BD ( 1) C 112 - H 113 ( 59.66%) 0.7724* C 112 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.09%) 0.0000 0.4812 -0.0005 -0.0006 -0.2475 -0.0091 0.0003 0.7749 0.0007 0.0008 -0.3248 0.0145 -0.0019 -0.0156 0.0004 0.0065 0.0001 -0.0113 -0.0044 -0.0180 -0.0017 -0.0124 0.0009 ( 40.34%) 0.6352* H 113 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0007 0.0038 -0.0138 0.0064 133. (1.98526) BD ( 1) C 112 - H 114 ( 59.90%) 0.7740* C 112 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.09%) 0.0001 -0.4758 -0.0005 0.0004 0.2360 0.0080 -0.0002 0.6148 0.0070 0.0002 0.5820 -0.0092 0.0012 -0.0126 0.0009 -0.0108 -0.0001 -0.0215 -0.0032 0.0120 0.0000 0.0016 -0.0030 ( 40.10%) 0.6332* H 114 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0004 -0.0042 -0.0108 -0.0105 134. (1.97826) BD ( 1) C 112 - H 115 ( 59.98%) 0.7745* C 112 s( 23.99%)p 3.16( 75.91%)d 0.00( 0.10%) -0.0001 0.4898 -0.0007 -0.0005 0.8695 0.0028 0.0003 -0.0045 -0.0016 0.0014 0.0526 0.0158 -0.0022 -0.0020 0.0010 0.0102 -0.0027 0.0006 -0.0002 0.0229 0.0033 -0.0173 0.0009 ( 40.02%) 0.6326* H 115 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0002 -0.0152 0.0008 -0.0007 135. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 136. (1.99856) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 137. (1.99981) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 138. (1.99982) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 139. (1.99989) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 140. (2.00000) CR ( 1) P 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 141. (1.99856) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 142. (1.99981) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 143. (1.99982) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 144. (1.99989) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 145. (1.99872) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 146. (1.99883) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 147. (1.99896) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 148. (1.99906) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 149. (1.99897) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 150. (1.99882) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 151. (1.99908) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 152. (1.99925) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 153. (1.99926) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 154. (1.99912) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 155. (1.99926) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 156. (1.99928) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 157. (1.99873) CR ( 1) C 32 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 158. (1.99882) CR ( 1) C 33 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 159. (1.99894) CR ( 1) C 34 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 160. (1.99906) CR ( 1) C 36 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 161. (1.99894) CR ( 1) C 37 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (1.99882) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 163. (1.99910) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164. (1.99926) CR ( 1) C 42 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 165. (1.99925) CR ( 1) C 46 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166. (1.99910) CR ( 1) C 50 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167. (1.99925) CR ( 1) C 52 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 168. (1.99929) CR ( 1) C 56 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 169. (1.99872) CR ( 1) C 60 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 170. (1.99883) CR ( 1) C 61 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 171. (1.99896) CR ( 1) C 62 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 172. (1.99906) CR ( 1) C 64 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 173. (1.99897) CR ( 1) C 65 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 174. (1.99882) CR ( 1) C 67 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 175. (1.99908) CR ( 1) C 68 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 176. (1.99925) CR ( 1) C 70 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 177. (1.99926) CR ( 1) C 74 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 178. (1.99912) CR ( 1) C 78 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 179. (1.99926) CR ( 1) C 80 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180. (1.99928) CR ( 1) C 84 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 181. (1.99873) CR ( 1) C 88 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 182. (1.99882) CR ( 1) C 89 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 183. (1.99894) CR ( 1) C 90 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 184. (1.99906) CR ( 1) C 92 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 185. (1.99894) CR ( 1) C 93 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 186. (1.99882) CR ( 1) C 95 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 187. (1.99910) CR ( 1) C 96 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 188. (1.99926) CR ( 1) C 98 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 189. (1.99925) CR ( 1) C 102 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 190. (1.99910) CR ( 1) C 106 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 191. (1.99925) CR ( 1) C 108 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 192. (1.99929) CR ( 1) C 112 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 193. (1.96574) LP ( 1)Sn 1 s( 88.88%)p 0.13( 11.12%) 0.9428 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.3333 0.0084 194. (0.17472) LP*( 2)Sn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5003 0.0357 0.8650 -0.0169 0.0000 0.0000 195. (1.89576) LP ( 1) P 2 s( 57.62%)p 0.73( 42.31%)d 0.00( 0.08%) 0.0000 -0.0003 0.7590 -0.0075 0.0009 0.0000 -0.0001 -0.2230 0.0145 -0.0037 0.0000 0.0001 0.1142 0.0044 -0.0015 -0.0005 0.0002 0.6000 -0.0033 -0.0023 -0.0001 -0.0072 -0.0018 0.0174 -0.0023 -0.0122 0.0026 0.0006 0.0003 -0.0134 0.0076 196. (1.89576) LP ( 1) P 3 s( 57.62%)p 0.73( 42.31%)d 0.00( 0.08%) 0.0000 -0.0003 0.7590 -0.0075 0.0009 0.0000 0.0001 0.2230 -0.0145 0.0037 0.0000 -0.0001 -0.1142 -0.0044 0.0015 0.0005 0.0002 0.6000 -0.0033 -0.0023 -0.0001 -0.0072 -0.0018 -0.0174 0.0023 0.0122 -0.0026 0.0006 0.0003 -0.0134 0.0076 197. (0.01312) RY*( 1)Sn 1 s( 0.68%)p99.99( 99.32%) -0.0256 0.0786 0.0000 0.0000 0.0000 0.0000 -0.0489 0.9954 198. (0.00869) RY*( 2)Sn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0228 0.9980 -0.0270 0.0527 0.0000 0.0000 199. (0.00239) RY*( 3)Sn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0117 -0.0521 0.0149 0.9985 0.0000 0.0000 200. (0.00053) RY*( 4)Sn 1 s( 99.02%)p 0.01( 0.98%) -0.0127 0.9950 0.0000 0.0000 0.0000 0.0000 -0.0559 -0.0817 201. (0.00683) RY*( 1) P 2 s( 14.70%)p 1.68( 24.76%)d 4.12( 60.55%) 0.0000 0.0000 -0.0172 0.3830 -0.0036 0.0001 0.0000 -0.0542 -0.2239 0.1498 -0.0049 0.0000 0.0022 0.4016 -0.0624 0.0129 0.0000 0.0162 0.0553 -0.0573 0.0114 0.6563 0.0677 0.0981 0.0298 0.3166 -0.0208 -0.0583 -0.0272 -0.2338 -0.0153 202. (0.00389) RY*( 2) P 2 s( 0.12%)p99.99( 38.19%)d99.99( 61.69%) 0.0000 0.0000 -0.0096 0.0326 -0.0066 0.0000 0.0000 0.0558 0.2188 -0.1809 -0.0017 0.0000 0.0430 -0.2336 -0.1562 0.0074 0.0000 0.0016 0.4653 -0.0251 0.0102 -0.1054 -0.0329 0.6422 0.0324 0.1731 0.0523 -0.3058 -0.0634 -0.2409 -0.0548 203. (0.00265) RY*( 3) P 2 s( 11.42%)p 4.00( 45.64%)d 3.76( 42.94%) 0.0000 0.0000 -0.0107 0.3372 0.0184 0.0001 0.0000 -0.0618 0.1020 0.1896 0.0049 0.0000 -0.0383 -0.2614 0.2338 -0.0026 0.0000 0.0020 0.5242 -0.0833 0.0043 -0.0154 0.0261 -0.3302 0.0180 -0.2623 -0.0648 0.3080 0.0714 -0.3803 -0.0387 204. (0.00227) RY*( 4) P 2 s( 2.12%)p29.52( 62.56%)d16.67( 35.32%) 0.0000 0.0000 0.0041 0.1448 -0.0139 0.0001 0.0000 -0.0186 -0.5349 0.1333 0.0047 0.0000 0.0925 -0.4926 -0.1634 0.0030 0.0000 -0.0099 -0.2080 -0.0084 -0.0030 -0.1465 0.0067 -0.2250 0.0292 0.1024 -0.0233 -0.4373 -0.1338 -0.2452 0.0002 205. (0.00179) RY*( 5) P 2 s( 1.96%)p31.80( 62.50%)d18.09( 35.54%) 0.0000 0.0000 -0.0168 0.1391 0.0038 0.0000 0.0000 -0.0478 0.6711 -0.1312 -0.0034 0.0000 0.0375 -0.0625 -0.1476 -0.0080 0.0000 -0.0128 -0.3567 -0.0211 -0.0086 -0.0068 -0.0462 -0.3288 -0.0306 0.3471 0.0540 -0.0863 0.0304 -0.3300 0.0588 206. (0.00134) RY*( 6) P 2 s( 0.32%)p99.99( 57.21%)d99.99( 42.47%) 0.0000 0.0000 0.0005 0.0532 0.0190 0.0001 0.0000 -0.0358 -0.0738 -0.0832 -0.0017 0.0000 0.0102 0.6378 -0.2295 -0.0097 0.0000 -0.0210 0.2622 -0.1718 -0.0022 -0.4864 0.0126 -0.2620 0.0010 -0.0828 -0.0609 -0.2938 -0.0676 -0.1280 0.0385 207. (0.00100) RY*( 7) P 2 s( 5.85%)p 4.45( 26.06%)d11.64( 68.09%) 0.0000 0.0000 -0.0053 0.2407 0.0238 -0.0005 0.0000 0.0077 -0.1270 0.1480 0.0126 0.0000 -0.0040 0.1661 0.0088 0.0013 0.0000 -0.0165 -0.3985 0.1885 0.0117 -0.3758 -0.0738 0.4234 -0.0264 -0.1236 0.0701 0.3723 0.0496 -0.4295 0.0923 208. (0.00074) RY*( 8) P 2 s( 7.52%)p 3.09( 23.24%)d 9.21( 69.24%) 0.0000 0.0000 -0.0060 0.2738 0.0117 0.0009 0.0000 -0.0164 0.1581 -0.2825 -0.0187 0.0000 -0.0218 0.0482 0.2485 0.0358 0.0000 -0.0094 -0.2169 0.1178 0.0111 0.2066 0.0794 0.0809 -0.0577 -0.6405 -0.0912 -0.4101 -0.2093 -0.0420 -0.0354 209. (0.00038) RY*( 9) P 2 s( 2.12%)p35.30( 74.96%)d10.79( 22.91%) 0.0000 0.0000 0.0006 0.1456 0.0060 0.0008 0.0000 -0.0080 -0.0606 -0.3526 -0.0239 0.0000 -0.0073 -0.0921 -0.7051 -0.0260 0.0000 0.0041 0.0681 0.3307 0.0253 0.1094 0.0657 -0.0923 0.1116 -0.1641 -0.1616 0.3269 -0.1182 0.0713 -0.1137 210. (0.00032) RY*(10) P 2 s( 19.82%)p 1.95( 38.74%)d 2.09( 41.43%) 0.0000 0.0000 -0.0058 0.4452 0.0025 0.0003 0.0000 -0.0035 0.2241 0.5176 0.0300 0.0000 0.0041 -0.0263 -0.2344 -0.0220 0.0000 0.0137 -0.0031 0.1048 0.0317 -0.1086 0.0044 0.0680 0.1851 -0.1082 0.1678 -0.2089 0.2788 0.4484 -0.0372 211. (0.00020) RY*(11) P 2 s( 32.94%)p 0.89( 29.37%)d 1.14( 37.69%) 0.0000 0.0000 -0.0007 0.5735 0.0218 0.0002 0.0000 -0.0091 -0.1019 -0.3982 -0.0401 0.0000 0.0286 -0.0760 0.2496 0.0158 0.0000 0.0098 -0.0205 -0.2310 0.0068 -0.2367 -0.0034 0.0347 -0.1027 0.3160 -0.1035 0.1651 -0.1391 0.3860 0.0535 212. (0.00016) RY*(12) P 2 s( 0.20%)p99.99( 72.89%)d99.99( 26.91%) 0.0000 0.0000 0.0024 0.0344 0.0289 0.0000 0.0000 -0.0053 -0.1160 -0.2454 -0.0443 0.0000 0.0130 0.0915 0.3216 0.0125 0.0000 0.0063 0.1410 0.7166 0.0876 -0.0772 -0.0561 -0.1511 0.1846 0.2212 0.1502 -0.1430 0.3155 -0.0347 -0.1021 213. (0.00014) RY*(13) P 2 s( 1.31%)p13.93( 18.22%)d61.52( 80.47%) 0.0000 0.0000 0.0021 0.0617 0.0963 0.0005 0.0000 -0.0032 -0.1535 -0.2905 -0.0051 0.0000 -0.0043 -0.0478 -0.1584 0.0054 0.0000 -0.0107 0.0385 -0.2122 -0.0126 0.1529 -0.3708 -0.0496 -0.2075 -0.1954 0.5741 -0.0083 0.3705 -0.0207 0.3046 214. (0.00008) RY*(14) P 2 s( 0.02%)p99.99( 13.66%)d99.99( 86.32%) 215. (0.00005) RY*(15) P 2 s( 0.54%)p 3.82( 2.06%)d99.99( 97.39%) 216. (0.00002) RY*(16) P 2 s( 0.03%)p99.99( 3.95%)d99.99( 96.02%) 217. (0.00002) RY*(17) P 2 s( 91.12%)p 0.08( 7.65%)d 0.01( 1.23%) 218. (0.00002) RY*(18) P 2 s( 0.09%)p99.99( 15.13%)d99.99( 84.78%) 219. (0.00000) RY*(19) P 2 s( 4.99%)p18.85( 94.06%)d 0.19( 0.95%) 220. (0.00000) RY*(20) P 2 s( 1.79%)p53.86( 96.37%)d 1.03( 1.84%) 221. (0.00000) RY*(21) P 2 s( 0.65%)p99.99( 95.35%)d 6.18( 4.00%) 222. (0.00000) RY*(22) P 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 223. (0.00683) RY*( 1) P 3 s( 14.70%)p 1.68( 24.76%)d 4.12( 60.55%) 0.0000 0.0000 -0.0172 0.3830 -0.0036 0.0001 0.0000 0.0542 0.2239 -0.1498 0.0049 0.0000 -0.0022 -0.4015 0.0624 -0.0129 0.0000 0.0162 0.0553 -0.0573 0.0114 0.6563 0.0677 -0.0982 -0.0298 -0.3166 0.0208 -0.0583 -0.0272 -0.2338 -0.0153 224. (0.00389) RY*( 2) P 3 s( 0.12%)p99.99( 38.18%)d99.99( 61.70%) 0.0000 0.0000 -0.0096 0.0325 -0.0066 0.0000 0.0000 -0.0559 -0.2188 0.1809 0.0018 0.0000 -0.0430 0.2336 0.1562 -0.0074 0.0000 0.0016 0.4652 -0.0251 0.0102 -0.1054 -0.0329 -0.6422 -0.0324 -0.1731 -0.0523 -0.3058 -0.0634 -0.2409 -0.0548 225. (0.00265) RY*( 3) P 3 s( 11.42%)p 4.00( 45.64%)d 3.76( 42.94%) 0.0000 0.0000 -0.0107 0.3372 0.0184 0.0001 0.0000 0.0618 -0.1019 -0.1896 -0.0049 0.0000 0.0383 0.2616 -0.2337 0.0026 0.0000 0.0020 0.5241 -0.0832 0.0043 -0.0154 0.0261 0.3302 -0.0181 0.2622 0.0648 0.3079 0.0713 -0.3805 -0.0387 226. (0.00227) RY*( 4) P 3 s( 2.12%)p29.55( 62.55%)d16.69( 35.33%) 0.0000 0.0000 0.0041 0.1448 -0.0139 0.0001 0.0000 0.0186 0.5349 -0.1332 -0.0047 0.0000 -0.0925 0.4925 0.1635 -0.0030 0.0000 -0.0099 -0.2082 -0.0084 -0.0030 -0.1465 0.0067 0.2249 -0.0292 -0.1025 0.0233 -0.4374 -0.1338 -0.2451 0.0002 227. (0.00179) RY*( 5) P 3 s( 1.96%)p31.83( 62.49%)d18.10( 35.54%) 0.0000 0.0000 -0.0168 0.1391 0.0038 0.0000 0.0000 0.0478 -0.6711 0.1312 0.0034 0.0000 -0.0375 0.0624 0.1476 0.0080 0.0000 -0.0128 -0.3567 -0.0211 -0.0086 -0.0068 -0.0462 0.3288 0.0306 -0.3472 -0.0540 -0.0862 0.0304 -0.3301 0.0588 228. (0.00134) RY*( 6) P 3 s( 0.32%)p99.99( 57.22%)d99.99( 42.46%) 0.0000 0.0000 0.0005 0.0532 0.0190 0.0001 0.0000 0.0358 0.0738 0.0831 0.0017 0.0000 -0.0102 -0.6379 0.2295 0.0097 0.0000 -0.0210 0.2624 -0.1719 -0.0022 -0.4864 0.0126 0.2619 -0.0010 0.0828 0.0609 -0.2938 -0.0676 -0.1279 0.0385 229. (0.00100) RY*( 7) P 3 s( 5.85%)p 4.45( 26.06%)d11.64( 68.09%) 0.0000 0.0000 -0.0053 0.2406 0.0238 -0.0005 0.0000 -0.0077 0.1271 -0.1480 -0.0126 0.0000 0.0040 -0.1661 -0.0088 -0.0013 0.0000 -0.0165 -0.3984 0.1885 0.0117 -0.3759 -0.0738 -0.4234 0.0264 0.1235 -0.0701 0.3724 0.0496 -0.4294 0.0923 230. (0.00074) RY*( 8) P 3 s( 7.52%)p 3.09( 23.24%)d 9.20( 69.24%) 0.0000 0.0000 -0.0060 0.2739 0.0117 0.0009 0.0000 0.0164 -0.1581 0.2825 0.0187 0.0000 0.0218 -0.0483 -0.2485 -0.0358 0.0000 -0.0094 -0.2170 0.1179 0.0111 0.2065 0.0794 -0.0809 0.0577 0.6405 0.0911 -0.4101 -0.2093 -0.0421 -0.0354 231. (0.00038) RY*( 9) P 3 s( 2.12%)p35.28( 74.96%)d10.79( 22.91%) 0.0000 0.0000 0.0006 0.1456 0.0060 0.0008 0.0000 0.0080 0.0606 0.3526 0.0239 0.0000 0.0073 0.0921 0.7051 0.0260 0.0000 0.0041 0.0681 0.3306 0.0253 0.1093 0.0656 0.0923 -0.1116 0.1641 0.1616 0.3269 -0.1182 0.0713 -0.1137 232. (0.00032) RY*(10) P 3 s( 19.82%)p 1.95( 38.74%)d 2.09( 41.43%) 0.0000 0.0000 -0.0058 0.4452 0.0026 0.0003 0.0000 0.0035 -0.2241 -0.5176 -0.0301 0.0000 -0.0041 0.0264 0.2345 0.0220 0.0000 0.0137 -0.0031 0.1048 0.0317 -0.1086 0.0043 -0.0680 -0.1851 0.1081 -0.1678 -0.2089 0.2788 0.4483 -0.0371 233. (0.00020) RY*(11) P 3 s( 32.94%)p 0.89( 29.37%)d 1.14( 37.69%) 0.0000 0.0000 -0.0007 0.5735 0.0218 0.0002 0.0000 0.0091 0.1019 0.3982 0.0401 0.0000 -0.0286 0.0760 -0.2496 -0.0158 0.0000 0.0098 -0.0204 -0.2310 0.0068 -0.2366 -0.0034 -0.0347 0.1028 -0.3160 0.1034 0.1651 -0.1392 0.3861 0.0535 234. (0.00016) RY*(12) P 3 s( 0.20%)p99.99( 72.88%)d99.99( 26.91%) 0.0000 0.0000 0.0024 0.0344 0.0289 0.0000 0.0000 0.0053 0.1160 0.2454 0.0443 0.0000 -0.0130 -0.0915 -0.3215 -0.0125 0.0000 0.0063 0.1410 0.7166 0.0876 -0.0771 -0.0562 0.1511 -0.1845 -0.2211 -0.1503 -0.1430 0.3156 -0.0347 -0.1021 235. (0.00014) RY*(13) P 3 s( 1.31%)p13.94( 18.23%)d61.55( 80.46%) 0.0000 0.0000 0.0021 0.0616 0.0963 0.0005 0.0000 0.0032 0.1535 0.2904 0.0051 0.0000 0.0043 0.0478 0.1585 -0.0054 0.0000 -0.0107 0.0384 -0.2124 -0.0127 0.1530 -0.3707 0.0496 0.2075 0.1955 -0.5740 -0.0082 0.3705 -0.0207 0.3047 236. (0.00008) RY*(14) P 3 s( 0.02%)p99.99( 13.66%)d99.99( 86.32%) 237. (0.00005) RY*(15) P 3 s( 0.54%)p 3.82( 2.07%)d99.99( 97.39%) 238. (0.00002) RY*(16) P 3 s( 0.03%)p99.99( 3.95%)d99.99( 96.02%) 239. (0.00002) RY*(17) P 3 s( 91.12%)p 0.08( 7.65%)d 0.01( 1.23%) 240. (0.00002) RY*(18) P 3 s( 0.09%)p99.99( 15.13%)d99.99( 84.77%) 241. (0.00000) RY*(19) P 3 s( 4.99%)p18.85( 94.06%)d 0.19( 0.95%) 242. (0.00000) RY*(20) P 3 s( 1.79%)p53.87( 96.37%)d 1.03( 1.84%) 243. (0.00000) RY*(21) P 3 s( 0.65%)p99.99( 95.35%)d 6.19( 4.00%) 244. (0.00000) RY*(22) P 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 245. (0.00713) RY*( 1) C 4 s( 0.19%)p99.99( 95.49%)d22.63( 4.32%) 0.0000 0.0342 0.0271 -0.0031 -0.0332 -0.7988 0.0105 -0.0203 -0.5239 0.0109 0.0112 0.1999 0.0210 -0.0120 -0.1104 0.0198 0.1146 0.0959 -0.0489 -0.0236 -0.0620 0.0358 -0.0077 246. (0.00299) RY*( 2) C 4 s( 7.92%)p10.78( 85.38%)d 0.85( 6.71%) 0.0000 0.0142 0.2809 -0.0088 -0.0223 0.3993 0.0218 0.0092 -0.7506 0.0295 0.0121 -0.3581 0.0236 -0.1498 0.1681 0.0391 -0.0274 0.0091 -0.0066 0.0018 -0.0235 0.0983 -0.0610 247. (0.00254) RY*( 3) C 4 s( 3.41%)p26.45( 90.13%)d 1.90( 6.46%) 0.0000 0.0068 0.1837 -0.0162 -0.0036 -0.3905 0.0595 -0.0068 0.2741 -0.0005 0.0144 -0.8183 0.0159 -0.0744 -0.0084 -0.0651 0.0329 -0.0405 0.0832 0.0310 0.1644 0.0654 -0.1135 248. (0.00116) RY*( 4) C 4 s( 38.62%)p 0.25( 9.63%)d 1.34( 51.75%) 0.0000 0.0011 0.6211 -0.0207 -0.0211 -0.0723 0.0210 -0.0207 0.1861 -0.0018 -0.0075 0.2295 0.0493 -0.1749 0.1991 0.5860 -0.0608 -0.0044 0.1061 -0.2172 0.0870 -0.1420 -0.1181 249. (0.00062) RY*( 5) C 4 s( 26.47%)p 0.13( 3.45%)d 2.65( 70.08%) 0.0000 -0.0195 0.5135 -0.0248 0.0002 0.0856 0.1517 0.0019 0.0209 0.0522 -0.0072 0.0177 0.0257 0.6354 -0.2664 -0.1566 0.1654 0.2934 -0.0205 0.2554 -0.0591 -0.1055 0.0883 250. (0.00054) RY*( 6) C 4 s( 1.15%)p 0.88( 1.01%)d85.06( 97.84%) 0.0000 -0.0060 0.1045 -0.0235 -0.0054 -0.0382 -0.0227 0.0037 0.0270 -0.0292 0.0048 0.0804 -0.0054 0.1056 0.1796 0.1724 0.2007 -0.4407 -0.1555 0.3377 0.2208 0.5498 0.4261 251. (0.00042) RY*( 7) C 4 s( 15.67%)p 0.16( 2.46%)d 5.22( 81.87%) 0.0000 -0.0219 0.3862 -0.0840 -0.0001 -0.0461 -0.0477 -0.0156 0.0277 0.0168 0.0039 0.1075 -0.0857 -0.1288 -0.1246 -0.5150 -0.1858 -0.5983 -0.1109 -0.1898 -0.2578 -0.1154 0.0259 252. (0.00034) RY*( 8) C 4 s( 0.45%)p29.28( 13.26%)d99.99( 86.29%) 0.0000 -0.0150 0.0554 -0.0352 -0.0072 -0.0222 -0.2382 0.0094 -0.0019 0.1901 -0.0100 0.0537 -0.1901 -0.3599 -0.0470 0.0178 0.0082 -0.0205 0.0683 0.7656 0.0139 -0.3670 -0.0687 253. (0.00028) RY*( 9) C 4 s( 3.37%)p 7.48( 25.21%)d21.19( 71.42%) 0.0000 0.0239 0.1763 0.0451 -0.0030 -0.0172 0.0691 -0.0102 0.1767 0.3820 0.0001 0.1126 -0.2389 -0.3033 0.1792 -0.2601 -0.0913 0.4737 -0.2355 -0.0175 -0.1352 0.4642 -0.0108 254. (0.00015) RY*(10) C 4 s( 0.42%)p99.99( 62.58%)d88.49( 37.00%) 0.0000 0.0004 0.0628 0.0154 -0.0027 0.0173 0.5527 0.0032 0.0174 -0.4100 -0.0097 0.2144 0.3249 -0.2518 0.1129 -0.3178 0.0475 0.0377 0.1339 0.2269 0.2465 0.0665 -0.2336 255. (0.00008) RY*(11) C 4 s( 0.52%)p10.43( 5.42%)d99.99( 94.06%) 256. (0.00006) RY*(12) C 4 s( 0.35%)p30.66( 10.78%)d99.99( 88.87%) 257. (0.00004) RY*(13) C 4 s( 1.51%)p17.71( 26.67%)d47.70( 71.83%) 258. (0.00004) RY*(14) C 4 s( 1.83%)p34.46( 62.99%)d19.25( 35.19%) 259. (0.00004) RY*(15) C 4 s( 0.31%)p43.91( 13.46%)d99.99( 86.23%) 260. (0.00002) RY*(16) C 4 s( 1.71%)p 4.76( 8.14%)d52.74( 90.16%) 261. (0.00001) RY*(17) C 4 s( 95.60%)p 0.01( 1.24%)d 0.03( 3.15%) 262. (0.00001) RY*(18) C 4 s( 0.75%)p99.99( 82.82%)d21.94( 16.43%) 263. (0.00757) RY*( 1) C 5 s( 0.14%)p99.99( 92.83%)d49.79( 7.03%) 0.0000 -0.0067 0.0370 0.0006 -0.0082 0.0865 -0.0225 0.0189 0.8767 -0.0157 -0.0205 -0.3880 0.0101 0.0163 -0.0446 0.0056 -0.0194 -0.0800 -0.0772 0.0222 -0.2032 -0.0161 0.1149 264. (0.00484) RY*( 2) C 5 s( 1.68%)p56.54( 94.79%)d 2.11( 3.53%) 0.0000 -0.0013 0.1294 -0.0028 -0.0049 0.6499 0.0264 -0.0109 0.2456 0.0014 0.0083 0.6812 -0.0179 -0.0376 -0.1151 0.0079 0.0769 -0.0021 0.0087 -0.0026 0.0841 0.0753 0.0429 265. (0.00381) RY*( 3) C 5 s( 0.03%)p99.99( 94.45%)d99.99( 5.52%) 0.0000 0.0032 0.0142 0.0074 -0.0069 0.7068 0.0233 -0.0001 -0.3312 0.0294 0.0007 -0.5777 -0.0084 0.0022 -0.1007 0.0667 0.1381 -0.0113 0.0086 -0.1061 -0.0665 -0.0187 -0.0730 266. (0.00191) RY*( 4) C 5 s( 90.75%)p 0.03( 2.71%)d 0.07( 6.55%) 0.0000 -0.0087 0.9525 -0.0054 0.0074 -0.0815 0.0200 -0.0158 -0.0628 0.0848 0.0051 -0.0645 -0.0665 -0.0826 0.0735 0.0145 -0.0749 -0.1752 0.1048 0.0201 0.0112 -0.0686 0.0229 267. (0.00065) RY*( 5) C 5 s( 0.06%)p99.99( 9.67%)d99.99( 90.28%) 0.0000 -0.0002 0.0229 -0.0064 -0.0024 0.1149 0.2190 -0.0027 -0.1211 -0.0845 0.0008 0.0728 0.0918 0.0426 0.2967 0.1793 -0.1619 0.2363 -0.2316 0.5673 -0.4865 -0.2335 0.1791 268. (0.00047) RY*( 6) C 5 s( 0.07%)p11.89( 0.86%)d99.99( 99.07%) 0.0000 -0.0013 0.0256 0.0080 0.0021 -0.0394 -0.0303 -0.0058 0.0464 0.0233 -0.0072 0.0144 -0.0559 0.4509 0.3692 0.6515 0.3611 0.0160 0.0414 -0.1747 0.1552 0.0750 0.1845 269. (0.00043) RY*( 7) C 5 s( 0.73%)p33.86( 24.86%)d99.99( 74.41%) 0.0000 -0.0065 0.0676 -0.0522 0.0077 -0.1141 -0.4505 -0.0024 -0.0922 -0.1280 0.0015 0.0506 0.0716 0.2194 -0.5811 0.0375 0.4106 -0.1008 0.0138 0.2873 -0.1921 -0.1846 0.1562 270. (0.00028) RY*( 8) C 5 s( 0.47%)p10.98( 5.18%)d99.99( 94.35%) 0.0000 0.0065 0.0574 0.0372 0.0026 -0.0268 -0.1845 0.0100 -0.0384 -0.0337 0.0050 -0.0038 -0.1194 -0.0336 0.0671 0.0389 0.0755 -0.0518 -0.0877 0.2131 -0.3050 0.8436 -0.2650 271. (0.00025) RY*( 9) C 5 s( 1.43%)p 9.70( 13.88%)d59.20( 84.69%) 0.0000 0.0182 0.1162 0.0219 0.0134 -0.0468 -0.3556 0.0044 -0.0191 -0.0130 -0.0063 0.0103 0.0962 -0.4508 -0.0642 0.2148 -0.0108 0.5320 -0.3612 -0.3728 -0.0813 0.0198 0.1840 272. (0.00013) RY*(10) C 5 s( 0.94%)p13.76( 12.95%)d91.52( 86.11%) 0.0000 -0.0024 -0.0422 0.0873 -0.0113 0.0415 -0.2389 0.0005 -0.1068 0.1296 -0.0055 0.1513 -0.1395 0.2984 0.1806 -0.2314 -0.1732 -0.3381 -0.2042 -0.4667 -0.5067 -0.1220 0.1026 273. (0.00010) RY*(11) C 5 s( 0.53%)p16.52( 8.68%)d99.99( 90.79%) 0.0000 0.0046 0.0460 0.0559 -0.0052 0.0044 0.2081 0.0061 -0.1061 0.0379 0.0054 -0.0795 0.1562 0.2833 -0.2891 -0.0775 -0.3208 -0.0290 -0.2536 0.0112 0.2291 0.3705 0.6165 274. (0.00009) RY*(12) C 5 s( 5.22%)p 0.18( 0.94%)d17.99( 93.84%) 275. (0.00006) RY*(13) C 5 s( 1.61%)p34.09( 54.90%)d27.00( 43.49%) 276. (0.00003) RY*(14) C 5 s( 0.35%)p99.99( 83.10%)d47.25( 16.55%) 277. (0.00004) RY*(15) C 5 s( 0.11%)p22.53( 2.50%)d99.99( 97.39%) 278. (0.00001) RY*(16) C 5 s( 0.04%)p99.99( 96.37%)d99.96( 3.60%) 279. (0.00001) RY*(17) C 5 s( 95.66%)p 0.01( 0.66%)d 0.04( 3.68%) 280. (0.00001) RY*(18) C 5 s( 0.24%)p 3.40( 0.83%)d99.99( 98.93%) 281. (0.00542) RY*( 1) C 6 s( 0.72%)p99.99( 92.89%)d 8.89( 6.39%) 0.0000 -0.0212 0.0809 -0.0138 0.0213 0.7805 0.0024 -0.0166 -0.4249 0.0094 0.0164 0.3713 -0.0117 0.0045 0.1635 0.0074 -0.1357 0.0412 -0.0706 -0.0141 -0.1041 0.0266 0.0161 282. (0.00188) RY*( 2) C 6 s( 5.66%)p15.04( 85.09%)d 1.63( 9.25%) 0.0000 0.0157 0.2374 0.0010 0.0177 -0.5080 -0.0083 0.0101 -0.4822 -0.0977 -0.0109 0.5903 0.0413 0.0547 -0.1267 -0.1282 0.1000 -0.1932 0.0576 -0.0639 0.0003 0.0146 0.0459 283. (0.00102) RY*( 3) C 6 s( 4.56%)p17.54( 80.03%)d 3.38( 15.41%) 0.0000 -0.0091 0.2134 -0.0033 0.0006 0.0818 0.0070 -0.0117 0.6923 0.0132 0.0035 0.5501 -0.1063 -0.2623 0.0928 -0.2333 0.0263 0.0038 -0.0071 0.0351 0.0083 -0.1028 0.0981 284. (0.00071) RY*( 4) C 6 s( 69.00%)p 0.17( 11.60%)d 0.28( 19.40%) 0.0000 -0.0113 0.8296 -0.0404 0.0110 -0.0257 0.0616 -0.0146 -0.0318 0.1536 0.0098 -0.2772 -0.0981 -0.0291 0.0707 0.2001 -0.1144 -0.1007 0.0311 0.2699 -0.2012 -0.0790 0.0658 285. (0.00046) RY*( 5) C 6 s( 0.29%)p 5.20( 1.50%)d99.99( 98.21%) 0.0000 0.0015 0.0518 -0.0139 0.0003 -0.0403 -0.0081 0.0056 0.0461 -0.0324 0.0080 0.1003 -0.0021 0.1812 0.1001 0.3593 0.1511 0.2609 0.0888 -0.4336 -0.2024 -0.6423 -0.2642 286. (0.00047) RY*( 6) C 6 s( 2.84%)p 4.52( 12.83%)d29.74( 84.34%) 0.0000 -0.0164 0.1671 0.0123 0.0073 0.2797 0.1177 -0.0131 0.1327 0.0614 0.0113 -0.1116 -0.0449 0.4736 -0.3001 -0.2752 0.2378 -0.4621 0.2494 -0.2797 0.1966 -0.0308 -0.0569 287. (0.00028) RY*( 7) C 6 s( 7.35%)p 3.29( 24.22%)d 9.31( 68.42%) 0.0000 0.0049 0.2687 -0.0361 -0.0009 0.0132 -0.3207 -0.0088 0.0235 -0.2839 0.0057 -0.0796 0.2272 -0.2407 0.2719 0.1184 -0.1470 -0.0277 0.1961 -0.4179 0.4453 0.2673 -0.1823 288. (0.00016) RY*( 8) C 6 s( 3.91%)p 7.55( 29.52%)d17.03( 66.57%) 0.0000 0.0251 0.1936 0.0312 0.0005 -0.0269 0.2668 0.0007 -0.0510 0.3948 0.0006 0.0476 -0.2501 -0.0103 -0.2114 -0.0164 0.1520 0.5453 -0.1780 -0.2231 0.2767 0.3266 -0.1884 289. (0.00013) RY*( 9) C 6 s( 7.13%)p 1.97( 14.05%)d11.05( 78.82%) 0.0000 -0.0056 0.0032 0.2670 -0.0152 0.1068 -0.3483 -0.0124 0.0620 0.0500 0.0106 0.0210 -0.0205 -0.2994 -0.4581 0.3579 0.2668 -0.1778 -0.1065 -0.2299 -0.3525 0.2344 0.1203 290. (0.00007) RY*(10) C 6 s( 0.98%)p14.67( 14.32%)d86.73( 84.70%) 291. (0.00003) RY*(11) C 6 s( 4.35%)p15.56( 67.69%)d 6.43( 27.96%) 292. (0.00003) RY*(12) C 6 s( 2.31%)p 5.46( 12.64%)d36.74( 85.05%) 293. (0.00003) RY*(13) C 6 s( 1.21%)p 3.33( 4.04%)d78.20( 94.75%) 294. (0.00000) RY*(14) C 6 s( 0.15%)p 9.02( 1.32%)d99.99( 98.53%) 295. (0.00001) RY*(15) C 6 s( 3.32%)p 9.80( 32.53%)d19.32( 64.15%) 296. (0.00000) RY*(16) C 6 s( 1.67%)p57.95( 96.90%)d 0.85( 1.42%) 297. (0.00000) RY*(17) C 6 s( 0.99%)p 7.35( 7.25%)d93.09( 91.77%) 298. (0.00001) RY*(18) C 6 s( 83.70%)p 0.14( 11.68%)d 0.06( 4.63%) 299. (0.00300) RY*( 1) H 7 s( 99.35%)p 0.01( 0.65%) -0.0029 0.9967 -0.0005 -0.0300 0.0549 -0.0510 300. (0.00029) RY*( 2) H 7 s( 37.77%)p 1.65( 62.23%) 0.0022 0.0150 0.6144 0.1947 0.4282 0.6333 301. (0.00027) RY*( 3) H 7 s( 49.31%)p 1.03( 50.69%) 0.0027 0.0074 0.7021 0.3013 -0.4186 -0.4909 302. (0.00007) RY*( 4) H 7 s( 3.66%)p26.29( 96.34%) 303. (0.00004) RY*( 5) H 7 s( 9.94%)p 9.07( 90.06%) 304. (0.00548) RY*( 1) C 8 s( 0.59%)p99.99( 89.24%)d17.36( 10.17%) 0.0000 -0.0267 0.0607 -0.0382 0.0314 -0.8109 -0.0124 0.0164 -0.4071 -0.0050 -0.0110 0.2598 0.0065 0.0309 -0.2062 -0.0263 0.1486 0.1110 -0.1117 -0.0199 -0.0876 0.0487 0.0144 305. (0.00189) RY*( 2) C 8 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0002 0.0057 -0.0016 -0.0211 -0.4999 0.1035 0.0275 0.6786 -0.1345 -0.0200 -0.4971 0.1007 -0.0001 -0.0040 0.0123 0.0133 0.0080 0.0081 0.0231 0.0285 0.0001 0.0059 306. (0.00114) RY*( 3) C 8 s( 0.08%)p99.99( 85.54%)d99.99( 14.38%) 0.0000 0.0006 0.0279 0.0001 0.0000 -0.0166 -0.0109 -0.0008 0.5306 0.0790 -0.0006 0.7448 0.1118 0.1932 -0.0680 0.2548 -0.0713 0.0631 -0.0330 -0.0886 0.0413 -0.1137 0.0651 307. (0.00072) RY*( 4) C 8 s( 54.92%)p 0.07( 4.02%)d 0.75( 41.06%) 0.0000 -0.0014 0.7411 -0.0017 0.0070 0.1647 -0.0534 0.0023 0.0601 -0.0244 -0.0038 -0.0730 0.0260 0.3598 -0.2764 -0.2830 0.1920 0.1167 -0.0668 0.1864 -0.1548 -0.0923 0.0500 308. (0.00045) RY*( 5) C 8 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 0.0000 -0.0001 0.0031 0.0013 -0.0007 0.0136 -0.0135 0.0046 -0.0310 -0.0027 0.0070 -0.0234 -0.0150 0.2993 0.1465 0.3399 0.1995 -0.2100 -0.1275 0.3691 0.1655 0.6285 0.3354 309. (0.00023) RY*( 6) C 8 s( 18.58%)p 0.24( 4.37%)d 4.15( 77.05%) 0.0000 -0.0207 0.4063 -0.1423 0.0237 -0.0675 0.1613 0.0121 -0.0294 0.0721 -0.0081 0.0292 -0.0740 -0.4013 -0.0274 0.3202 0.0233 -0.6272 0.2152 -0.0203 -0.1009 -0.1860 0.1442 310. (0.00018) RY*( 7) C 8 s( 0.01%)p 1.00( 12.60%)d 6.94( 87.40%) 0.0000 0.0001 0.0076 -0.0003 0.0010 -0.0242 -0.1888 -0.0010 0.0325 0.2280 0.0009 -0.0265 -0.1897 0.0573 -0.3332 -0.0380 0.2561 -0.0736 0.3900 -0.1104 0.6756 0.0587 -0.2511 311. (0.00008) RY*( 8) C 8 s( 23.29%)p 0.01( 0.18%)d 3.29( 76.53%) 312. (0.00006) RY*( 9) C 8 s( 0.01%)p 1.00( 53.18%)d 0.88( 46.81%) 313. (0.00003) RY*(10) C 8 s( 0.04%)p99.99( 29.19%)d99.99( 70.77%) 314. (0.00003) RY*(11) C 8 s( 9.06%)p 5.05( 45.77%)d 4.99( 45.17%) 315. (0.00003) RY*(12) C 8 s( 6.61%)p 4.09( 27.08%)d10.02( 66.30%) 316. (0.00001) RY*(13) C 8 s( 3.08%)p 6.38( 19.64%)d25.09( 77.28%) 317. (0.00000) RY*(14) C 8 s( 0.73%)p 5.93( 4.36%)d99.99( 94.91%) 318. (0.00000) RY*(15) C 8 s( 81.36%)p 0.20( 16.40%)d 0.03( 2.24%) 319. (0.00001) RY*(16) C 8 s( 0.00%)p 1.00( 95.98%)d 0.04( 4.02%) 320. (0.00000) RY*(17) C 8 s( 0.77%)p13.31( 10.20%)d99.99( 89.04%) 321. (0.00001) RY*(18) C 8 s( 1.02%)p 2.26( 2.30%)d95.05( 96.68%) 322. (0.00544) RY*( 1) C 9 s( 0.79%)p99.99( 93.17%)d 7.69( 6.04%) 0.0000 -0.0203 0.0851 -0.0143 -0.0099 -0.1547 0.0114 0.0251 0.7753 -0.0034 -0.0168 -0.5528 0.0025 -0.0141 0.0235 -0.0039 -0.0125 0.0485 0.0934 -0.0163 0.2058 0.0221 -0.0731 323. (0.00188) RY*( 2) C 9 s( 5.36%)p15.97( 85.53%)d 1.70( 9.12%) 0.0000 0.0164 0.2308 0.0054 0.0214 -0.9095 -0.1019 0.0070 -0.0710 0.0212 -0.0045 0.1066 -0.0178 -0.0721 -0.0798 0.0028 0.0362 -0.0147 -0.0161 0.1998 -0.1475 -0.1045 0.0723 324. (0.00110) RY*( 3) C 9 s( 0.19%)p99.99( 86.93%)d66.40( 12.87%) 0.0000 -0.0015 0.0439 0.0022 -0.0043 0.0559 -0.0219 -0.0005 0.5390 -0.0880 -0.0019 0.7511 -0.0573 -0.0317 -0.0023 0.0114 -0.0232 -0.1242 0.0504 0.1298 -0.0387 0.2867 -0.0924 325. (0.00075) RY*( 4) C 9 s( 73.70%)p 0.10( 7.01%)d 0.26( 19.29%) 0.0000 -0.0110 0.8572 -0.0460 -0.0112 0.1331 0.1926 0.0145 -0.1140 -0.0200 -0.0129 0.0199 0.0314 0.0808 -0.0124 -0.0023 0.0742 -0.2654 0.2056 -0.1953 0.1723 -0.0076 -0.0089 326. (0.00048) RY*( 5) C 9 s( 0.01%)p73.56( 0.81%)d99.99( 99.18%) 0.0000 0.0006 0.0099 -0.0036 -0.0007 -0.0126 -0.0783 -0.0027 0.0234 -0.0049 -0.0059 -0.0045 -0.0347 0.4694 0.2511 0.7813 0.2934 0.0605 -0.0236 0.0543 -0.0647 0.0052 0.0229 327. (0.00043) RY*( 6) C 9 s( 6.62%)p 2.11( 13.96%)d11.99( 79.41%) 0.0000 -0.0151 0.2568 0.0076 -0.0133 0.3001 0.1535 0.0133 0.1280 0.0395 -0.0095 -0.0872 -0.0075 -0.1046 -0.0003 -0.0058 -0.0417 0.1121 -0.1494 0.6528 -0.4298 -0.3267 0.1698 328. (0.00026) RY*( 7) C 9 s( 5.44%)p 4.72( 25.68%)d12.66( 68.88%) 0.0000 0.0052 0.2300 -0.0384 -0.0083 0.0584 -0.4848 0.0028 -0.0464 -0.1034 0.0001 -0.0014 0.0739 -0.4367 0.4482 0.2228 -0.4305 0.2076 -0.0748 -0.1047 0.0026 0.0464 -0.0206 329. (0.00016) RY*( 8) C 9 s( 2.95%)p 8.79( 25.97%)d24.07( 71.08%) 0.0000 0.0252 0.1521 0.0759 -0.0014 -0.0822 0.4967 -0.0028 0.0167 -0.0468 0.0018 0.0026 0.0614 -0.0836 -0.0378 0.0501 0.0258 0.5144 -0.4267 -0.2786 -0.2072 0.3595 -0.0523 330. (0.00013) RY*( 9) C 9 s( 6.97%)p 2.28( 15.89%)d11.07( 77.14%) 0.0000 -0.0100 -0.0110 0.2635 -0.0205 0.0948 -0.1889 -0.0035 0.0988 -0.2587 0.0055 -0.0028 0.1927 -0.4159 -0.5059 0.2918 0.3144 -0.1003 -0.0158 -0.2521 -0.1293 -0.1686 0.1988 331. (0.00007) RY*(10) C 9 s( 1.16%)p13.23( 15.39%)d71.76( 83.45%) 332. (0.00003) RY*(11) C 9 s( 0.51%)p10.24( 5.18%)d99.99( 94.32%) 333. (0.00003) RY*(12) C 9 s( 2.18%)p 4.61( 10.04%)d40.36( 87.79%) 334. (0.00003) RY*(13) C 9 s( 5.82%)p11.88( 69.14%)d 4.30( 25.04%) 335. (0.00000) RY*(14) C 9 s( 1.00%)p 7.86( 7.86%)d91.08( 91.14%) 336. (0.00000) RY*(15) C 9 s( 7.86%)p10.94( 86.00%)d 0.78( 6.14%) 337. (0.00001) RY*(16) C 9 s( 2.75%)p11.27( 31.01%)d24.08( 66.24%) 338. (0.00001) RY*(17) C 9 s( 76.81%)p 0.26( 20.00%)d 0.04( 3.20%) 339. (0.00000) RY*(18) C 9 s( 0.02%)p33.37( 0.54%)d99.99( 99.44%) 340. (0.00298) RY*( 1) H 10 s( 99.24%)p 0.01( 0.76%) -0.0028 0.9962 -0.0007 0.0506 -0.0577 0.0409 341. (0.00026) RY*( 2) H 10 s( 85.60%)p 0.17( 14.40%) 0.0032 0.0172 0.9250 0.1011 0.3655 -0.0134 342. (0.00027) RY*( 3) H 10 s( 3.05%)p31.82( 96.95%) 0.0007 0.0023 0.1745 0.0792 -0.4949 -0.8475 343. (0.00007) RY*( 4) H 10 s( 3.74%)p25.72( 96.26%) 344. (0.00004) RY*( 5) H 10 s( 8.39%)p10.92( 91.61%) 345. (0.00703) RY*( 1) C 11 s( 0.40%)p99.99( 92.10%)d18.51( 7.49%) 0.0000 -0.0083 0.0628 0.0061 0.0208 0.8529 -0.0295 -0.0198 -0.1711 -0.0121 0.0054 0.4030 0.0072 -0.0222 -0.1980 0.0060 0.0924 -0.0610 0.0893 0.0263 0.0998 -0.0642 0.0135 346. (0.00439) RY*( 2) C 11 s( 0.02%)p99.99( 95.00%)d99.99( 4.99%) 0.0000 0.0035 0.0122 -0.0049 0.0093 -0.2080 -0.0238 -0.0002 -0.9515 -0.0130 0.0016 0.0145 0.0164 0.0771 0.0896 -0.0302 0.0220 -0.0310 0.0819 0.0307 0.1576 0.0146 -0.0291 347. (0.00408) RY*( 3) C 11 s( 9.68%)p 8.94( 86.49%)d 0.40( 3.83%) 0.0000 0.0021 0.3111 0.0052 -0.0098 0.3466 0.0318 0.0041 -0.0995 0.0074 0.0128 -0.8562 0.0194 -0.0039 -0.0169 0.0832 0.1493 -0.0070 -0.0253 -0.0067 -0.0497 -0.0366 0.0654 348. (0.00197) RY*( 4) C 11 s( 84.02%)p 0.12( 9.90%)d 0.07( 6.08%) 0.0000 -0.0092 0.9165 -0.0111 -0.0110 -0.1699 0.0830 0.0047 0.0614 -0.0360 -0.0177 0.2374 0.0369 -0.0464 0.0262 0.0175 -0.1439 -0.1636 0.0875 0.0334 0.0144 -0.0200 0.0277 349. (0.00070) RY*( 5) C 11 s( 0.05%)p99.99( 8.39%)d99.99( 91.57%) 0.0000 -0.0003 -0.0125 0.0173 0.0033 0.0531 -0.0198 -0.0013 -0.1364 -0.1999 -0.0045 0.0787 0.1259 -0.4056 0.1326 0.2248 -0.1409 0.1904 -0.3587 0.4765 -0.4292 0.0721 0.2861 350. (0.00052) RY*( 6) C 11 s( 0.22%)p29.75( 6.63%)d99.99( 93.15%) 0.0000 -0.0026 0.0471 0.0015 0.0013 -0.0573 -0.1320 0.0078 -0.0637 -0.1694 0.0042 0.0675 0.0906 0.1712 -0.0931 0.2808 0.0750 0.2811 0.0900 -0.2420 -0.4362 -0.6337 -0.2673 351. (0.00043) RY*( 7) C 11 s( 0.31%)p54.33( 17.06%)d99.99( 82.63%) 0.0000 0.0038 -0.0051 0.0557 -0.0004 0.1328 0.3317 -0.0018 0.0159 0.1375 0.0082 0.0047 -0.1539 -0.4001 0.5715 0.1631 -0.1278 0.3140 0.1540 -0.1176 0.2235 -0.0885 -0.3207 352. (0.00030) RY*( 8) C 11 s( 0.23%)p38.61( 8.92%)d99.99( 90.85%) 0.0000 0.0000 0.0476 0.0067 0.0022 -0.0683 -0.1256 0.0074 0.0038 -0.2612 0.0042 0.0200 0.0094 -0.4752 0.0614 -0.6046 0.4197 0.0431 -0.0901 -0.2027 0.0524 -0.2557 0.1342 353. (0.00024) RY*( 9) C 11 s( 1.35%)p 8.63( 11.62%)d64.63( 87.03%) 0.0000 0.0205 0.0995 0.0561 0.0147 -0.0779 -0.2094 0.0046 -0.0109 -0.1556 -0.0044 0.0270 0.2024 -0.2256 -0.3376 0.3372 0.1371 0.3876 -0.0981 -0.3634 0.2401 0.4615 -0.1022 354. (0.00012) RY*(10) C 11 s( 1.82%)p 2.63( 4.79%)d51.18( 93.38%) 0.0000 0.0110 0.0777 0.1100 -0.0078 -0.0238 0.1548 -0.0054 -0.0043 0.1369 0.0107 -0.0660 0.0103 0.0988 -0.3953 -0.3729 -0.2889 0.5938 -0.0627 0.3246 0.2197 -0.1820 -0.0455 355. (0.00012) RY*(11) C 11 s( 1.11%)p 6.33( 7.02%)d82.86( 91.87%) 0.0000 -0.0086 -0.0736 0.0748 0.0013 -0.1638 0.0003 -0.0095 0.1170 -0.1568 0.0024 -0.0338 0.0623 -0.1629 -0.1591 0.3319 0.3742 -0.1448 0.3207 0.5412 0.3725 -0.2380 -0.0670 356. (0.00007) RY*(12) C 11 s( 1.94%)p 7.17( 13.88%)d43.50( 84.19%) 357. (0.00006) RY*(13) C 11 s( 0.62%)p28.04( 17.28%)d99.99( 82.11%) 358. (0.00004) RY*(14) C 11 s( 1.61%)p24.95( 40.16%)d36.18( 58.23%) 359. (0.00003) RY*(15) C 11 s( 2.05%)p41.92( 85.85%)d 5.91( 12.10%) 360. (0.00001) RY*(16) C 11 s( 94.49%)p 0.01( 0.96%)d 0.05( 4.54%) 361. (0.00001) RY*(17) C 11 s( 0.11%)p 2.46( 0.28%)d99.99( 99.61%) 362. (0.00001) RY*(18) C 11 s( 0.03%)p99.99( 93.82%)d99.99( 6.16%) 363. (0.00612) RY*( 1) C 12 s( 2.65%)p35.46( 93.99%)d 1.27( 3.36%) 0.0000 -0.0019 0.1627 -0.0062 -0.0311 -0.9664 0.0498 -0.0047 -0.0027 -0.0105 -0.0001 -0.0472 -0.0078 -0.0839 0.0061 0.0769 0.0203 0.0686 -0.0500 -0.0663 0.0652 0.0577 -0.0321 364. (0.00226) RY*( 2) C 12 s( 0.12%)p99.99( 93.72%)d50.23( 6.16%) 0.0000 -0.0015 0.0347 0.0044 0.0008 -0.0333 0.0078 -0.0048 0.5983 0.0894 -0.0075 0.7499 0.0877 -0.1606 -0.0081 -0.1265 0.0203 -0.0164 0.0100 -0.0577 0.0166 -0.1236 -0.0075 365. (0.00174) RY*( 3) C 12 s( 1.18%)p74.33( 87.94%)d 9.19( 10.88%) 0.0000 -0.0186 0.1069 0.0078 -0.0124 -0.0008 0.0769 -0.0033 -0.7312 0.0441 0.0005 0.5799 -0.0225 -0.0490 0.0474 0.0533 -0.0994 -0.2160 0.0894 -0.1465 -0.0139 0.1228 -0.0047 366. (0.00067) RY*( 4) C 12 s( 5.90%)p 2.60( 15.37%)d13.34( 78.72%) 0.0000 -0.0034 0.2424 0.0161 -0.0098 0.1391 0.2836 0.0061 -0.0873 -0.1935 -0.0039 0.0697 0.0625 -0.0111 -0.4603 0.0240 0.5022 0.2954 -0.3126 -0.0886 0.3246 0.0846 -0.1303 367. (0.00055) RY*( 5) C 12 s( 70.95%)p 0.16( 11.09%)d 0.25( 17.96%) 0.0000 0.0026 0.8420 -0.0224 -0.0121 0.1323 0.0354 -0.0067 0.1307 0.1390 0.0098 -0.1719 -0.1610 -0.0060 0.0452 0.0503 -0.0244 -0.2339 0.2508 -0.1961 0.0169 -0.1298 0.0342 368. (0.00041) RY*( 6) C 12 s( 2.25%)p 4.61( 10.37%)d38.86( 87.38%) 0.0000 0.0011 0.1498 0.0076 -0.0013 0.0172 -0.0276 -0.0112 0.1092 0.2293 -0.0088 0.0164 0.1942 0.1000 -0.0111 0.0283 0.1139 -0.1061 0.0524 0.3450 -0.2696 0.6762 -0.4323 369. (0.00027) RY*( 7) C 12 s( 0.56%)p24.17( 13.62%)d99.99( 85.82%) 0.0000 0.0004 0.0750 0.0030 0.0029 -0.0093 -0.0388 -0.0020 0.0326 0.2504 -0.0112 0.0605 0.2590 0.2680 -0.3748 0.2900 -0.3915 0.0714 0.0451 0.2756 0.3415 0.1105 0.4433 370. (0.00023) RY*( 8) C 12 s( 3.89%)p11.43( 44.46%)d13.28( 51.65%) 0.0000 -0.0042 0.1970 -0.0081 0.0065 -0.0256 0.1289 -0.0011 -0.0579 -0.2360 -0.0013 0.0094 0.6068 0.2663 0.1912 0.0126 -0.0692 -0.2028 -0.3713 0.1728 -0.2019 -0.3810 -0.0960 371. (0.00021) RY*( 9) C 12 s( 2.86%)p 2.06( 5.88%)d31.95( 91.26%) 0.0000 -0.0037 0.1547 0.0679 0.0058 -0.0181 0.0256 0.0204 -0.1552 -0.1200 -0.0079 0.0684 -0.1190 -0.2608 -0.0111 -0.1358 -0.0290 0.2890 0.3184 0.7174 0.0489 -0.3132 -0.1585 372. (0.00016) RY*(10) C 12 s( 0.91%)p15.92( 14.56%)d92.41( 84.52%) 0.0000 0.0012 0.0791 -0.0538 -0.0005 0.0131 0.0581 -0.0018 0.0530 -0.3532 0.0132 -0.0828 -0.0863 -0.4577 -0.2355 -0.3067 -0.2549 -0.3998 -0.2984 0.1666 -0.0488 0.2682 0.2650 373. (0.00013) RY*(11) C 12 s( 0.50%)p99.99( 51.51%)d96.17( 47.99%) 0.0000 -0.0005 0.0659 -0.0255 0.0031 0.0037 -0.0703 -0.0084 0.1364 -0.5557 -0.0102 0.1860 -0.3846 0.3649 0.2982 0.3638 0.1129 -0.0586 -0.0271 0.2043 0.0805 0.1911 0.1546 374. (0.00011) RY*(12) C 12 s( 0.47%)p25.81( 12.02%)d99.99( 87.51%) 0.0000 0.0002 0.0458 0.0506 0.0061 -0.0021 0.3307 0.0068 0.0198 0.0126 -0.0030 -0.0036 -0.1009 0.3578 0.2796 -0.5916 -0.3260 0.1514 -0.0469 -0.0465 0.3725 0.1725 -0.1299 375. (0.00005) RY*(13) C 12 s( 4.90%)p 9.79( 47.93%)d 9.64( 47.18%) 376. (0.00005) RY*(14) C 12 s( 11.49%)p 2.01( 23.12%)d 5.69( 65.39%) 377. (0.00001) RY*(15) C 12 s( 1.16%)p10.69( 12.38%)d74.68( 86.46%) 378. (0.00001) RY*(16) C 12 s( 0.14%)p36.51( 5.08%)d99.99( 94.78%) 379. (0.00002) RY*(17) C 12 s( 3.74%)p12.27( 45.88%)d13.48( 50.38%) 380. (0.00000) RY*(18) C 12 s( 86.33%)p 0.13( 11.29%)d 0.03( 2.38%) 381. (0.00900) RY*( 1) H 13 s( 99.95%)p 0.00( 0.05%) 0.0009 0.9997 -0.0001 -0.0013 -0.0145 0.0182 382. (0.00029) RY*( 2) H 13 s( 83.74%)p 0.19( 16.26%) -0.0048 -0.0021 0.9151 0.3358 -0.2208 -0.0318 383. (0.00020) RY*( 3) H 13 s( 1.65%)p59.72( 98.35%) -0.0010 -0.0081 0.1281 0.0635 0.5047 0.8513 384. (0.00016) RY*( 4) H 13 s( 11.26%)p 7.88( 88.74%) 0.0030 0.0168 0.3351 -0.5066 0.6777 -0.4142 385. (0.00008) RY*( 5) H 13 s( 3.43%)p28.18( 96.57%) 386. (0.00288) RY*( 1) C 14 s( 2.77%)p32.10( 88.76%)d 3.06( 8.47%) 0.0000 -0.0025 0.1662 0.0042 0.0149 -0.5119 -0.0090 -0.0068 -0.0738 0.0131 0.0099 -0.7870 0.0136 0.0717 0.0461 -0.0128 0.0313 0.2074 0.0381 -0.1100 0.0138 0.1381 0.0216 387. (0.00197) RY*( 2) C 14 s( 5.33%)p16.33( 86.96%)d 1.45( 7.72%) 0.0000 0.0091 0.2305 0.0046 0.0054 -0.4528 -0.0300 0.0067 -0.6898 0.0087 -0.0097 0.4329 0.0157 -0.0592 0.0536 0.0397 0.1115 -0.0021 -0.0451 -0.2222 -0.0692 -0.0245 -0.0005 388. (0.00058) RY*( 3) C 14 s( 38.93%)p 1.47( 57.09%)d 0.10( 3.98%) 0.0000 0.0124 0.6229 -0.0337 0.0026 0.5986 0.1197 -0.0136 -0.3627 -0.0742 -0.0099 -0.2435 -0.0389 -0.0441 -0.0542 -0.1103 -0.0040 -0.0191 0.0506 -0.0058 0.1171 -0.0683 0.0376 389. (0.00027) RY*( 4) C 14 s( 6.71%)p 2.45( 16.42%)d11.45( 76.86%) 0.0000 -0.0049 0.2580 -0.0232 0.0010 -0.0995 0.2069 -0.0028 0.1949 -0.1049 0.0035 0.2023 -0.1470 -0.1950 0.0906 -0.3617 0.1643 0.3970 -0.2098 0.3157 -0.0345 0.3852 -0.3372 390. (0.00018) RY*( 5) C 14 s( 0.18%)p71.89( 13.04%)d99.99( 86.78%) 0.0000 -0.0009 0.0418 -0.0084 -0.0072 -0.1373 0.2268 -0.0181 0.0718 -0.0690 0.0150 0.0975 -0.2003 0.2146 -0.1722 -0.1000 -0.0652 0.4698 -0.1158 0.1386 0.1232 -0.6071 0.3751 391. (0.00015) RY*( 6) C 14 s( 0.73%)p23.21( 16.83%)d99.99( 82.45%) 0.0000 -0.0003 0.0540 0.0658 0.0018 0.1547 -0.2506 0.0097 -0.0210 0.2333 0.0126 0.0885 0.1364 0.6111 -0.3658 0.1569 0.0906 0.2994 -0.2638 -0.1499 0.0840 0.2658 -0.1581 392. (0.00011) RY*( 7) C 14 s( 23.41%)p 1.78( 41.57%)d 1.50( 35.02%) 0.0000 -0.0142 0.4812 -0.0490 -0.0105 -0.2711 0.1778 0.0151 0.4227 -0.3154 -0.0033 0.1779 -0.0201 0.2476 -0.1721 0.1447 -0.0811 -0.3950 0.1315 -0.1582 0.1659 0.0761 0.0095 393. (0.00007) RY*( 8) C 14 s( 5.80%)p 3.45( 20.02%)d12.78( 74.18%) 394. (0.00003) RY*( 9) C 14 s( 15.51%)p 2.35( 36.39%)d 3.10( 48.10%) 395. (0.00002) RY*(10) C 14 s( 0.35%)p16.61( 5.83%)d99.99( 93.82%) 396. (0.00001) RY*(11) C 14 s( 0.26%)p99.99( 87.97%)d44.45( 11.77%) 397. (0.00001) RY*(12) C 14 s( 1.63%)p 3.17( 5.15%)d57.36( 93.23%) 398. (0.00001) RY*(13) C 14 s( 1.07%)p11.33( 12.16%)d80.86( 86.77%) 399. (0.00000) RY*(14) C 14 s( 0.14%)p20.37( 2.86%)d99.99( 97.00%) 400. (0.00001) RY*(15) C 14 s( 0.35%)p99.99( 94.52%)d14.71( 5.14%) 401. (0.00000) RY*(16) C 14 s( 96.07%)p 0.03( 2.97%)d 0.01( 0.96%) 402. (0.00000) RY*(17) C 14 s( 0.70%)p13.02( 9.07%)d99.99( 90.23%) 403. (0.00000) RY*(18) C 14 s( 0.11%)p24.71( 2.68%)d99.99( 97.21%) 404. (0.00208) RY*( 1) H 15 s( 98.25%)p 0.02( 1.75%) -0.0016 0.9912 -0.0026 -0.0278 0.1140 0.0613 405. (0.00021) RY*( 2) H 15 s( 78.33%)p 0.28( 21.67%) 0.0009 0.0351 0.8843 -0.1061 -0.4122 0.1884 406. (0.00011) RY*( 3) H 15 s( 0.48%)p99.99( 99.52%) -0.0027 0.0640 0.0259 0.9563 -0.2483 -0.1380 407. (0.00010) RY*( 4) H 15 s( 15.63%)p 5.40( 84.37%) 0.0043 -0.0073 0.3952 0.0053 0.4910 -0.7763 408. (0.00004) RY*( 5) H 15 s( 7.33%)p12.64( 92.67%) 409. (0.00174) RY*( 1) H 16 s( 98.14%)p 0.02( 1.86%) -0.0029 0.9907 0.0020 -0.0803 0.1037 -0.0372 410. (0.00022) RY*( 2) H 16 s( 47.87%)p 1.09( 52.13%) 0.0002 -0.0303 0.6912 0.0362 0.4931 0.5261 411. (0.00012) RY*( 3) H 16 s( 22.58%)p 3.43( 77.42%) -0.0009 -0.0407 0.4735 -0.7736 -0.3172 -0.2739 412. (0.00009) RY*( 4) H 16 s( 29.99%)p 2.33( 70.01%) 413. (0.00002) RY*( 5) H 16 s( 1.44%)p68.63( 98.56%) 414. (0.00165) RY*( 1) H 17 s( 97.58%)p 0.02( 2.42%) -0.0038 0.9878 0.0005 -0.1322 0.0665 0.0478 415. (0.00023) RY*( 2) H 17 s( 62.71%)p 0.59( 37.29%) 0.0004 -0.0269 0.7914 0.1451 0.3255 0.4959 416. (0.00015) RY*( 3) H 17 s( 20.16%)p 3.96( 79.84%) 0.0006 0.0908 0.4397 0.1821 -0.8540 -0.1895 417. (0.00011) RY*( 4) H 17 s( 16.78%)p 4.96( 83.22%) 0.0015 -0.0130 0.4095 -0.2181 0.3440 -0.8163 418. (0.00002) RY*( 5) H 17 s( 2.79%)p34.82( 97.21%) 419. (0.00294) RY*( 1) C 18 s( 0.44%)p99.99( 93.26%)d14.45( 6.30%) 0.0000 0.0005 0.0660 0.0005 0.0107 -0.5453 -0.0034 -0.0106 0.7951 0.0078 0.0051 0.0516 0.0105 0.0045 -0.0283 -0.0894 -0.0424 0.1949 0.0459 -0.1045 -0.0370 0.0012 -0.0070 420. (0.00183) RY*( 2) C 18 s( 8.42%)p 9.94( 83.71%)d 0.93( 7.87%) 0.0000 0.0104 0.2900 0.0017 0.0074 -0.4712 -0.0286 0.0072 -0.3963 -0.0039 -0.0068 0.6758 0.0159 -0.0768 -0.0774 -0.0212 -0.0462 -0.0691 -0.0273 -0.1120 -0.0340 0.2075 0.0440 421. (0.00061) RY*( 3) C 18 s( 39.58%)p 1.44( 56.83%)d 0.09( 3.59%) 0.0000 0.0109 0.6285 -0.0268 0.0050 0.5606 0.1227 0.0067 0.3277 0.0620 0.0132 0.3474 0.0822 0.0728 0.0512 0.0846 0.0582 -0.0251 0.0854 0.0292 0.0204 0.0094 -0.0902 422. (0.00023) RY*( 4) C 18 s( 6.16%)p 2.35( 14.47%)d12.89( 79.37%) 0.0000 -0.0039 0.2471 -0.0228 0.0014 -0.0923 0.1963 -0.0046 -0.2042 0.1473 0.0050 -0.1368 0.1244 0.2908 -0.1585 0.1402 -0.0547 0.5507 -0.2542 -0.2075 0.2771 -0.3804 0.1701 423. (0.00015) RY*( 5) C 18 s( 1.42%)p14.25( 20.27%)d55.04( 78.30%) 0.0000 -0.0004 0.0967 0.0699 0.0015 0.1569 -0.2471 -0.0089 -0.0122 -0.1656 -0.0137 0.0224 -0.2979 -0.2169 -0.0264 -0.6672 0.3374 0.1437 -0.1789 -0.3032 0.1327 -0.1033 0.0594 424. (0.00012) RY*( 6) C 18 s( 10.48%)p 2.41( 25.26%)d 6.13( 64.26%) 0.0000 -0.0100 0.3221 -0.0298 -0.0209 -0.2561 0.2135 -0.0103 -0.1626 0.0989 -0.0007 -0.2655 0.1850 0.1601 0.0517 -0.4057 0.3259 -0.0340 0.1223 0.4777 -0.2159 -0.0761 -0.2163 425. (0.00009) RY*( 7) C 18 s( 5.87%)p 2.00( 11.74%)d14.03( 82.39%) 426. (0.00006) RY*( 8) C 18 s( 3.88%)p11.53( 44.72%)d13.25( 51.40%) 427. (0.00002) RY*( 9) C 18 s( 20.71%)p 1.55( 32.10%)d 2.28( 47.19%) 428. (0.00002) RY*(10) C 18 s( 0.76%)p10.62( 8.08%)d99.99( 91.16%) 429. (0.00000) RY*(11) C 18 s( 0.84%)p99.99( 88.43%)d12.72( 10.73%) 430. (0.00000) RY*(12) C 18 s( 0.10%)p99.99( 83.68%)d99.99( 16.22%) 431. (0.00000) RY*(13) C 18 s( 2.03%)p 8.82( 17.93%)d39.40( 80.04%) 432. (0.00000) RY*(14) C 18 s( 1.12%)p 3.46( 3.86%)d85.07( 95.02%) 433. (0.00000) RY*(15) C 18 s( 95.57%)p 0.03( 2.77%)d 0.02( 1.66%) 434. (0.00000) RY*(16) C 18 s( 1.58%)p 3.53( 5.57%)d58.81( 92.85%) 435. (0.00000) RY*(17) C 18 s( 1.08%)p 6.29( 6.78%)d85.49( 92.14%) 436. (0.00000) RY*(18) C 18 s( 0.01%)p62.51( 0.83%)d99.99( 99.15%) 437. (0.00170) RY*( 1) H 19 s( 96.82%)p 0.03( 3.18%) -0.0038 0.9840 -0.0020 -0.1205 -0.0722 -0.1097 438. (0.00018) RY*( 2) H 19 s( 91.72%)p 0.09( 8.28%) 0.0007 0.0396 0.9569 0.1465 -0.0846 0.2328 439. (0.00012) RY*( 3) H 19 s( 1.57%)p62.76( 98.43%) 0.0007 0.0381 0.1193 -0.2850 0.9499 0.0279 440. (0.00011) RY*( 4) H 19 s( 7.12%)p13.04( 92.88%) 0.0015 -0.1108 0.2427 -0.0282 -0.0062 -0.9633 441. (0.00002) RY*( 5) H 19 s( 2.79%)p34.79( 97.21%) 442. (0.00172) RY*( 1) H 20 s( 97.59%)p 0.02( 2.41%) -0.0030 0.9879 0.0006 -0.0551 0.0172 -0.1441 443. (0.00015) RY*( 2) H 20 s( 76.50%)p 0.31( 23.50%) 0.0005 -0.0431 0.8736 -0.0914 -0.3688 -0.3011 444. (0.00012) RY*( 3) H 20 s( 20.87%)p 3.79( 79.13%) 0.0015 0.0835 0.4492 -0.1647 0.5239 0.6998 445. (0.00010) RY*( 4) H 20 s( 2.94%)p32.97( 97.06%) 446. (0.00002) RY*( 5) H 20 s( 2.12%)p46.27( 97.88%) 447. (0.00153) RY*( 1) H 21 s( 96.58%)p 0.04( 3.42%) -0.0025 0.9828 0.0018 -0.0197 -0.1037 -0.1518 448. (0.00016) RY*( 2) H 21 s( 70.02%)p 0.43( 29.98%) 0.0017 -0.0518 0.8352 -0.5035 -0.1302 -0.1712 449. (0.00014) RY*( 3) H 21 s( 6.28%)p14.92( 93.72%) 0.0008 -0.0133 0.2503 0.4478 0.6364 -0.5760 450. (0.00010) RY*( 4) H 21 s( 24.87%)p 3.02( 75.13%) 451. (0.00002) RY*( 5) H 21 s( 2.28%)p42.93( 97.72%) 452. (0.00533) RY*( 1) C 22 s( 1.66%)p56.45( 93.99%)d 2.61( 4.35%) 0.0000 -0.0004 0.1290 -0.0016 -0.0186 -0.4465 0.0138 -0.0196 -0.6980 0.0283 0.0138 0.5000 -0.0367 -0.0743 0.0170 0.0927 -0.0192 0.0614 -0.0773 -0.1252 0.0095 0.0568 0.0020 453. (0.00211) RY*( 2) C 22 s( 0.06%)p99.99( 91.88%)d99.99( 8.06%) 0.0000 -0.0022 0.0240 -0.0044 0.0017 0.1937 0.0006 -0.0016 0.4785 0.0998 -0.0049 0.7959 0.0943 0.0498 -0.0140 0.0825 0.0422 0.0247 -0.1017 0.0357 -0.0705 0.2282 0.0047 454. (0.00168) RY*( 3) C 22 s( 6.26%)p12.73( 79.66%)d 2.25( 14.08%) 0.0000 -0.0185 0.2495 0.0014 -0.0055 -0.7468 0.1066 -0.0073 0.4690 0.0594 0.0042 -0.0609 -0.0157 -0.1804 0.1132 0.1418 -0.0526 -0.0575 0.1591 0.1636 0.0822 -0.1013 -0.0118 455. (0.00070) RY*( 4) C 22 s( 58.97%)p 0.22( 12.96%)d 0.48( 28.07%) 0.0000 0.0004 0.7679 -0.0065 -0.0064 0.1521 0.0064 -0.0075 0.0074 0.0130 0.0120 -0.1497 -0.2891 0.1498 -0.0758 0.2109 0.0379 -0.0018 -0.3356 -0.0383 -0.2955 0.0563 -0.0440 456. (0.00060) RY*( 5) C 22 s( 16.95%)p 1.35( 22.97%)d 3.54( 60.07%) 0.0000 0.0053 0.4101 -0.0368 -0.0088 0.3074 0.1233 0.0048 -0.1503 -0.1990 -0.0062 0.1551 0.1834 0.0068 0.2895 0.0092 -0.0368 -0.3045 0.5368 0.1980 0.2316 -0.1854 -0.0859 457. (0.00042) RY*( 6) C 22 s( 3.97%)p 2.65( 10.54%)d21.51( 85.49%) 0.0000 -0.0001 0.1992 0.0075 -0.0042 0.0672 0.0501 -0.0121 0.0514 0.2386 -0.0093 0.0418 0.1917 -0.2989 0.2557 -0.4126 0.4196 0.2712 -0.1786 -0.2508 0.0401 -0.4215 0.0792 458. (0.00029) RY*( 7) C 22 s( 0.08%)p99.99( 28.81%)d99.99( 71.11%) 0.0000 -0.0044 0.0246 0.0123 0.0163 -0.1502 -0.3601 0.0023 -0.0130 0.3676 -0.0050 -0.0119 0.0098 0.5019 0.0741 -0.2347 0.2157 -0.4470 -0.1597 0.0441 0.2987 0.0359 -0.1853 459. (0.00025) RY*( 8) C 22 s( 1.04%)p33.83( 35.31%)d60.97( 63.64%) 0.0000 0.0007 0.1001 0.0202 -0.0004 0.0297 0.1278 -0.0056 -0.0214 0.3941 -0.0062 -0.0066 0.4243 0.2411 -0.3170 0.1100 -0.4864 0.0195 -0.0332 -0.0758 0.0368 -0.3379 0.3262 460. (0.00020) RY*( 9) C 22 s( 0.19%)p99.99( 26.08%)d99.99( 73.72%) 0.0000 0.0006 0.0126 0.0421 0.0105 -0.1107 0.2144 -0.0058 -0.0133 -0.0176 0.0100 -0.1722 0.4150 0.3038 0.4089 0.0781 0.1833 0.0100 0.1113 -0.2728 -0.2553 0.4612 0.2706 461. (0.00020) RY*(10) C 22 s( 2.88%)p 3.73( 10.75%)d29.99( 86.37%) 0.0000 0.0009 0.1689 0.0167 -0.0035 0.0734 0.0635 0.0109 -0.1178 0.2476 0.0092 -0.1108 0.1020 -0.3655 -0.1018 -0.2726 -0.0401 -0.0056 -0.1179 0.4901 0.2088 0.5131 0.2877 462. (0.00016) RY*(11) C 22 s( 2.04%)p 8.03( 16.40%)d39.94( 81.56%) 0.0000 -0.0034 0.1357 0.0447 0.0192 -0.1098 0.0469 -0.0046 0.1027 -0.2444 -0.0003 0.1001 -0.2628 0.1607 -0.0407 -0.7177 -0.3866 -0.0340 0.1281 -0.2501 -0.0956 0.0905 0.1617 463. (0.00011) RY*(12) C 22 s( 1.11%)p10.10( 11.23%)d78.86( 87.66%) 0.0000 -0.0005 0.0783 -0.0706 -0.0090 -0.0253 -0.2678 -0.0010 0.0325 -0.0508 0.0014 -0.0134 0.1898 -0.3723 -0.4619 0.0171 0.2258 -0.4919 0.1960 -0.3635 -0.2001 0.0730 0.1243 464. (0.00007) RY*(13) C 22 s( 11.45%)p 3.31( 37.85%)d 4.43( 50.70%) 465. (0.00004) RY*(14) C 22 s( 1.12%)p42.94( 47.88%)d45.74( 51.00%) 466. (0.00002) RY*(15) C 22 s( 3.68%)p 5.28( 19.47%)d20.86( 76.84%) 467. (0.00002) RY*(16) C 22 s( 1.29%)p20.17( 25.95%)d56.56( 72.77%) 468. (0.00002) RY*(17) C 22 s( 0.26%)p66.98( 17.12%)d99.99( 82.62%) 469. (0.00000) RY*(18) C 22 s( 86.98%)p 0.13( 11.37%)d 0.02( 1.65%) 470. (0.00690) RY*( 1) H 23 s( 99.93%)p 0.00( 0.07%) 0.0023 0.9997 -0.0004 -0.0209 -0.0136 -0.0067 471. (0.00028) RY*( 2) H 23 s( 80.18%)p 0.25( 19.82%) -0.0033 0.0087 0.8954 0.0955 0.4246 0.0941 472. (0.00020) RY*( 3) H 23 s( 16.22%)p 5.17( 83.78%) -0.0013 -0.0129 0.4025 0.0264 -0.7331 -0.5474 473. (0.00014) RY*( 4) H 23 s( 0.97%)p99.99( 99.03%) 0.0043 0.0085 0.0980 0.4760 -0.4763 0.7327 474. (0.00007) RY*( 5) H 23 s( 2.72%)p35.71( 97.28%) 475. (0.00306) RY*( 1) C 24 s( 0.64%)p99.99( 93.21%)d 9.56( 6.15%) 0.0000 0.0006 0.0802 0.0002 -0.0078 0.4249 0.0030 0.0100 -0.1208 0.0112 -0.0117 0.8580 0.0181 0.0941 0.0076 0.0037 0.0318 0.1840 0.0432 -0.0056 0.0160 0.1103 0.0581 476. (0.00188) RY*( 2) C 24 s( 7.73%)p10.96( 84.70%)d 0.98( 7.57%) 0.0000 0.0090 0.2779 0.0005 0.0116 -0.8182 -0.0121 0.0039 0.1449 -0.0163 -0.0016 0.3939 0.0274 -0.2176 -0.0853 0.0210 0.0108 0.1143 0.0312 0.0045 0.0402 -0.0151 0.0681 477. (0.00053) RY*( 3) C 24 s( 39.48%)p 1.43( 56.33%)d 0.11( 4.19%) 0.0000 0.0105 0.6276 -0.0274 0.0011 0.2642 0.0816 0.0143 0.6802 0.1329 0.0059 -0.0790 0.0076 0.0296 0.1409 0.0065 0.0249 -0.0287 -0.0322 -0.0517 -0.0591 -0.1115 0.0065 478. (0.00022) RY*( 4) C 24 s( 4.02%)p 4.34( 17.44%)d19.53( 78.54%) 0.0000 -0.0034 0.1989 -0.0253 -0.0073 -0.1196 0.0665 0.0089 -0.2051 0.3113 -0.0006 -0.1113 0.0644 0.6014 -0.2657 0.2137 -0.2035 0.3486 -0.2963 -0.2375 0.0091 -0.0128 0.0064 479. (0.00016) RY*( 5) C 24 s( 8.17%)p 2.79( 22.80%)d 8.44( 69.03%) 0.0000 -0.0084 0.2820 -0.0461 -0.0197 -0.1008 0.0652 -0.0107 -0.3359 0.3147 0.0055 -0.0210 -0.0282 0.1994 0.1542 -0.6342 0.3770 -0.2428 0.0996 -0.0332 -0.0011 0.0847 -0.0724 480. (0.00016) RY*( 6) C 24 s( 2.17%)p 4.49( 9.74%)d40.64( 88.09%) 0.0000 -0.0028 0.1404 0.0444 -0.0015 0.0189 -0.1157 -0.0115 0.0248 -0.2608 -0.0086 -0.1216 -0.0067 -0.0328 -0.0662 -0.1665 0.1577 0.3867 -0.3702 0.4580 -0.2062 0.4877 -0.2148 481. (0.00011) RY*( 7) C 24 s( 17.38%)p 1.12( 19.41%)d 3.64( 63.21%) 0.0000 -0.0117 0.4164 -0.0167 0.0109 0.0150 0.1591 -0.0206 -0.4057 0.0033 -0.0046 -0.0381 -0.0443 -0.0210 0.0870 0.4099 -0.2301 -0.3048 0.1693 0.4988 -0.1670 0.0164 0.0682 482. (0.00008) RY*( 8) C 24 s( 1.85%)p19.51( 36.16%)d33.46( 61.99%) 483. (0.00003) RY*( 9) C 24 s( 16.94%)p 2.59( 43.82%)d 2.32( 39.24%) 484. (0.00003) RY*(10) C 24 s( 1.32%)p10.73( 14.13%)d64.22( 84.55%) 485. (0.00000) RY*(11) C 24 s( 96.24%)p 0.03( 3.18%)d 0.01( 0.58%) 486. (0.00000) RY*(12) C 24 s( 0.43%)p 1.28( 0.55%)d99.99( 99.02%) 487. (0.00001) RY*(13) C 24 s( 0.03%)p99.99( 95.20%)d99.99( 4.77%) 488. (0.00000) RY*(14) C 24 s( 0.38%)p12.76( 4.81%)d99.99( 94.82%) 489. (0.00001) RY*(15) C 24 s( 1.21%)p70.51( 85.13%)d11.32( 13.66%) 490. (0.00000) RY*(16) C 24 s( 0.20%)p17.30( 3.41%)d99.99( 96.40%) 491. (0.00001) RY*(17) C 24 s( 1.02%)p 3.09( 3.16%)d93.66( 95.82%) 492. (0.00000) RY*(18) C 24 s( 0.84%)p 8.51( 7.13%)d99.99( 92.04%) 493. (0.00129) RY*( 1) H 25 s( 95.68%)p 0.05( 4.32%) -0.0028 0.9782 -0.0002 -0.0070 -0.1745 -0.1126 494. (0.00017) RY*( 2) H 25 s( 44.84%)p 1.23( 55.16%) -0.0010 0.0007 0.6697 0.7239 0.0704 -0.1502 495. (0.00014) RY*( 3) H 25 s( 53.99%)p 0.85( 46.01%) -0.0001 0.0178 0.7346 -0.6693 0.0722 0.0829 496. (0.00011) RY*( 4) H 25 s( 2.57%)p37.85( 97.43%) -0.0046 0.1172 -0.1095 -0.0666 0.9072 -0.3833 497. (0.00002) RY*( 5) H 25 s( 2.93%)p33.09( 97.07%) 498. (0.00178) RY*( 1) H 26 s( 97.87%)p 0.02( 2.13%) -0.0029 0.9893 0.0013 0.0667 -0.1297 0.0009 499. (0.00019) RY*( 2) H 26 s( 85.78%)p 0.17( 14.22%) 0.0006 -0.0224 0.9259 -0.0905 -0.2100 -0.2999 500. (0.00013) RY*( 3) H 26 s( 2.44%)p39.98( 97.56%) -0.0006 -0.0355 0.1521 -0.2906 -0.4127 0.8490 501. (0.00009) RY*( 4) H 26 s( 12.54%)p 6.98( 87.46%) 502. (0.00003) RY*( 5) H 26 s( 1.40%)p70.63( 98.60%) 503. (0.00158) RY*( 1) H 27 s( 97.35%)p 0.03( 2.65%) -0.0038 0.9867 -0.0023 -0.0313 -0.1591 0.0131 504. (0.00020) RY*( 2) H 27 s( 78.79%)p 0.27( 21.21%) 0.0000 0.0525 0.8861 -0.2788 0.3641 -0.0427 505. (0.00013) RY*( 3) H 27 s( 10.28%)p 8.73( 89.72%) -0.0012 -0.1068 0.3023 0.0773 -0.7311 -0.5972 506. (0.00011) RY*( 4) H 27 s( 11.83%)p 7.45( 88.17%) 0.0027 -0.0114 0.3438 0.7705 -0.1860 0.5034 507. (0.00002) RY*( 5) H 27 s( 1.77%)p55.40( 98.23%) 508. (0.00289) RY*( 1) C 28 s( 0.72%)p99.99( 92.45%)d 9.46( 6.83%) 0.0000 -0.0052 0.0848 0.0017 -0.0041 0.3503 -0.0007 0.0130 -0.8933 -0.0274 -0.0094 -0.0495 -0.0179 0.0462 -0.0073 -0.0591 -0.0194 0.2239 0.0524 -0.0797 -0.0517 0.0067 -0.0176 509. (0.00193) RY*( 2) C 28 s( 10.32%)p 8.09( 83.54%)d 0.59( 6.13%) 0.0000 0.0021 0.3213 -0.0001 0.0108 -0.8578 -0.0157 0.0038 -0.2901 -0.0129 -0.0102 -0.1211 -0.0139 -0.0319 -0.0043 0.1909 0.0885 0.0922 0.0257 0.0335 -0.0241 -0.0007 -0.0719 510. (0.00079) RY*( 3) C 28 s( 42.96%)p 1.28( 55.14%)d 0.04( 1.91%) 0.0000 0.0123 0.6552 -0.0108 -0.0024 0.2669 -0.0369 -0.0051 0.2161 -0.0087 -0.0101 -0.6536 -0.0688 -0.0239 -0.0047 -0.0161 -0.0127 0.0726 -0.0683 0.0509 -0.0468 0.0043 0.0578 511. (0.00030) RY*( 4) C 28 s( 32.71%)p 1.49( 48.69%)d 0.57( 18.60%) 0.0000 -0.0138 0.5712 -0.0254 -0.0110 0.0257 0.0339 0.0019 0.0960 0.0023 0.0107 0.6426 -0.2503 0.2645 -0.0531 -0.2987 0.0257 0.0905 -0.0557 -0.1070 0.0047 0.0153 -0.0178 512. (0.00026) RY*( 5) C 28 s( 0.44%)p 2.45( 1.08%)d99.99( 98.47%) 0.0000 -0.0053 0.0636 -0.0188 -0.0038 0.0348 -0.0023 -0.0032 -0.0584 0.0558 0.0152 0.0222 0.0485 0.4779 -0.3291 0.3564 -0.2667 -0.2932 0.1575 0.1634 -0.0692 -0.4923 0.2555 513. (0.00018) RY*( 6) C 28 s( 5.57%)p 1.54( 8.56%)d15.41( 85.87%) 0.0000 -0.0022 0.2327 -0.0400 0.0101 0.1353 -0.0356 -0.0112 -0.0899 -0.0030 -0.0077 0.1849 -0.1530 -0.3885 0.1946 0.2789 -0.0948 -0.5383 0.4292 0.1786 -0.0220 0.2348 -0.1470 514. (0.00015) RY*( 7) C 28 s( 3.94%)p 8.79( 34.63%)d15.59( 61.43%) 0.0000 -0.0048 0.1843 0.0735 0.0166 0.1427 -0.2732 0.0112 0.0873 -0.1328 0.0072 0.2484 0.4048 -0.3362 0.1184 0.3811 0.1565 0.2876 -0.0166 -0.1781 0.1111 -0.4336 -0.0501 515. (0.00011) RY*( 8) C 28 s( 0.29%)p29.37( 8.56%)d99.99( 91.14%) 0.0000 -0.0040 0.0520 -0.0142 0.0026 -0.1064 0.1594 0.0018 -0.1088 0.1523 0.0238 -0.0517 0.1031 -0.2861 0.2456 -0.5537 0.0969 -0.3113 0.0663 -0.0167 0.0528 -0.5041 0.3078 516. (0.00007) RY*( 9) C 28 s( 2.82%)p16.58( 46.81%)d17.84( 50.37%) 517. (0.00003) RY*(10) C 28 s( 0.08%)p99.99( 8.47%)d99.99( 91.45%) 518. (0.00001) RY*(11) C 28 s( 0.31%)p99.99( 81.00%)d60.76( 18.69%) 519. (0.00001) RY*(12) C 28 s( 0.52%)p20.00( 10.42%)d99.99( 89.05%) 520. (0.00000) RY*(13) C 28 s( 97.23%)p 0.02( 1.54%)d 0.01( 1.23%) 521. (0.00000) RY*(14) C 28 s( 0.92%)p 8.65( 7.92%)d99.52( 91.16%) 522. (0.00001) RY*(15) C 28 s( 0.12%)p99.99( 96.21%)d30.07( 3.67%) 523. (0.00000) RY*(16) C 28 s( 0.13%)p 6.26( 0.83%)d99.99( 99.03%) 524. (0.00000) RY*(17) C 28 s( 0.05%)p 3.67( 0.17%)d99.99( 99.79%) 525. (0.00000) RY*(18) C 28 s( 0.91%)p15.66( 14.26%)d93.14( 84.83%) 526. (0.00182) RY*( 1) H 29 s( 97.82%)p 0.02( 2.18%) -0.0036 0.9890 -0.0009 -0.0102 -0.0172 0.1463 527. (0.00019) RY*( 2) H 29 s( 96.42%)p 0.04( 3.58%) 0.0010 0.0289 0.9815 0.0023 -0.0016 -0.1891 528. (0.00012) RY*( 3) H 29 s( 0.40%)p99.99( 99.60%) -0.0018 -0.0300 0.0553 -0.4598 0.8437 0.2698 529. (0.00012) RY*( 4) H 29 s( 3.85%)p25.00( 96.15%) -0.0004 -0.1145 0.1592 0.5442 0.0213 0.8154 530. (0.00002) RY*( 5) H 29 s( 1.54%)p63.91( 98.46%) 531. (0.00179) RY*( 1) H 30 s( 98.60%)p 0.01( 1.40%) -0.0029 0.9930 0.0012 0.0647 -0.0164 0.0975 532. (0.00019) RY*( 2) H 30 s( 80.70%)p 0.24( 19.30%) -0.0002 -0.0218 0.8981 0.0844 0.3722 0.2174 533. (0.00011) RY*( 3) H 30 s( 14.28%)p 6.00( 85.72%) 0.0003 0.0118 0.3778 -0.4204 -0.8247 0.0158 534. (0.00011) RY*( 4) H 30 s( 5.47%)p17.27( 94.53%) 0.0023 0.0837 0.2185 0.1579 0.0024 -0.9593 535. (0.00003) RY*( 5) H 30 s( 0.96%)p99.99( 99.04%) 536. (0.00169) RY*( 1) H 31 s( 98.67%)p 0.01( 1.33%) -0.0016 0.9933 -0.0045 0.0065 0.0422 0.1071 537. (0.00030) RY*( 2) H 31 s( 86.16%)p 0.16( 13.84%) 0.0002 0.0351 0.9276 0.1608 0.0775 -0.3263 538. (0.00014) RY*( 3) H 31 s( 1.88%)p52.14( 98.12%) -0.0001 0.0187 0.1359 -0.9852 -0.0173 -0.1014 539. (0.00012) RY*( 4) H 31 s( 9.74%)p 9.27( 90.26%) 0.0057 -0.0484 0.3082 -0.0205 -0.6297 0.7111 540. (0.00005) RY*( 5) H 31 s( 3.57%)p27.01( 96.43%) 541. (0.00755) RY*( 1) C 32 s( 0.36%)p99.99( 94.65%)d13.81( 4.99%) 0.0000 -0.0354 0.0486 0.0006 0.0126 0.1357 0.0085 -0.0318 -0.9594 0.0063 -0.0182 0.0770 0.0049 -0.0888 -0.0570 -0.0570 0.0760 -0.0832 0.0758 -0.0448 -0.0706 -0.0083 -0.1002 542. (0.00512) RY*( 2) C 32 s( 1.49%)p55.31( 82.47%)d10.75( 16.04%) 0.0000 0.0041 0.1220 -0.0045 0.0031 0.2725 -0.0279 0.0151 0.1460 -0.0343 -0.0173 0.8518 0.0319 -0.1774 0.0286 0.0479 -0.0265 -0.3396 -0.0447 0.0611 0.0024 -0.0633 -0.0023 543. (0.00282) RY*( 3) C 32 s( 9.70%)p 8.66( 84.01%)d 0.65( 6.29%) 0.0000 -0.0071 0.3110 -0.0156 -0.0324 0.8120 -0.0158 0.0052 0.1315 -0.0354 0.0186 -0.4006 0.0013 -0.1363 0.0557 -0.0642 0.0167 -0.1001 -0.0208 0.0902 -0.0885 0.0202 -0.1000 544. (0.00139) RY*( 4) C 32 s( 68.69%)p 0.26( 17.82%)d 0.20( 13.49%) 0.0000 0.0046 0.8284 -0.0252 -0.0097 -0.4060 -0.0032 0.0458 0.0195 -0.0848 -0.0024 -0.0581 0.0125 0.1167 -0.0465 -0.1590 0.0045 -0.2478 0.0494 0.0663 -0.0936 0.0670 -0.1110 545. (0.00071) RY*( 5) C 32 s( 5.93%)p 0.31( 1.84%)d15.56( 92.23%) 0.0000 -0.0218 0.2425 0.0038 -0.0068 -0.0460 0.0183 -0.0076 -0.0324 -0.1140 -0.0066 -0.0402 0.0118 -0.3923 0.0313 0.0082 -0.2061 0.2573 -0.1788 -0.3205 0.3074 -0.6403 0.1398 546. (0.00062) RY*( 6) C 32 s( 4.36%)p 0.16( 0.69%)d21.75( 94.95%) 0.0000 -0.0070 0.2086 -0.0088 0.0000 0.0184 0.0144 -0.0012 -0.0165 -0.0504 0.0085 0.0090 -0.0580 -0.1842 -0.0789 0.5765 0.1776 0.1133 -0.1076 -0.4139 -0.1296 0.4460 0.3660 547. (0.00045) RY*( 7) C 32 s( 3.59%)p 3.26( 11.69%)d23.63( 84.73%) 0.0000 0.0003 0.1893 0.0049 -0.0016 0.2176 0.0627 0.0058 -0.0702 -0.0417 -0.0030 0.1452 -0.1944 0.7240 -0.0531 0.3693 -0.1273 0.2793 0.1213 0.0651 0.0978 -0.2460 0.0258 548. (0.00042) RY*( 8) C 32 s( 1.74%)p 5.81( 10.13%)d50.59( 88.13%) 0.0000 -0.0302 0.1095 -0.0672 -0.0163 0.1638 -0.0449 0.0030 0.0526 0.1493 -0.0024 0.2130 0.0410 0.1546 -0.1262 -0.6170 0.0450 0.3931 0.1475 -0.4125 0.1411 0.2806 0.1171 549. (0.00027) RY*( 9) C 32 s( 1.75%)p 4.57( 7.98%)d51.65( 90.27%) 0.0000 0.0111 0.1315 0.0071 -0.0053 -0.0234 -0.1054 -0.0021 -0.0328 -0.1242 0.0172 0.1076 0.1992 -0.3237 -0.1342 0.0851 -0.1489 0.5443 0.2475 0.5958 0.0303 0.1862 0.0490 550. (0.00018) RY*(10) C 32 s( 0.11%)p99.99( 46.12%)d99.99( 53.77%) 0.0000 -0.0055 0.0128 0.0296 0.0053 -0.0043 -0.3551 -0.0023 -0.0126 -0.2644 -0.0100 0.0763 0.5090 0.1771 0.3750 0.0414 0.2329 0.2458 -0.3199 -0.1178 -0.2139 -0.0366 -0.2933 551. (0.00007) RY*(11) C 32 s( 0.27%)p40.76( 10.95%)d99.99( 88.78%) 552. (0.00006) RY*(12) C 32 s( 0.95%)p14.61( 13.85%)d89.84( 85.20%) 553. (0.00006) RY*(13) C 32 s( 0.14%)p99.99( 29.81%)d99.99( 70.05%) 554. (0.00003) RY*(14) C 32 s( 0.67%)p11.58( 7.75%)d99.99( 91.58%) 555. (0.00003) RY*(15) C 32 s( 4.02%)p19.58( 78.71%)d 4.30( 17.27%) 556. (0.00002) RY*(16) C 32 s( 3.42%)p 2.25( 7.67%)d26.02( 88.91%) 557. (0.00001) RY*(17) C 32 s( 92.88%)p 0.02( 2.21%)d 0.05( 4.90%) 558. (0.00001) RY*(18) C 32 s( 0.03%)p99.99( 91.90%)d99.99( 8.07%) 559. (0.00878) RY*( 1) C 33 s( 0.68%)p99.99( 93.09%)d 9.21( 6.23%) 0.0000 -0.0080 0.0819 0.0001 0.0117 0.4723 -0.0034 -0.0002 -0.4475 0.0265 -0.0272 -0.7114 0.0030 0.0004 -0.0527 -0.0692 -0.0474 0.0187 0.0753 -0.0406 0.1700 0.0385 0.1202 560. (0.00605) RY*( 2) C 33 s( 1.94%)p49.04( 95.33%)d 1.40( 2.73%) 0.0000 -0.0014 0.1393 -0.0044 -0.0054 0.5667 -0.0076 0.0060 -0.4442 -0.0240 0.0134 0.6582 -0.0253 0.0829 0.0995 0.0623 0.0033 0.0415 -0.0461 -0.0093 -0.0054 0.0465 0.0221 561. (0.00425) RY*( 3) C 33 s( 2.78%)p33.22( 92.44%)d 1.72( 4.78%) 0.0000 -0.0022 0.1667 0.0056 -0.0015 -0.6434 0.0082 0.0096 -0.7118 -0.0477 0.0063 0.0347 0.0062 -0.0227 0.0044 -0.0645 -0.0327 -0.0327 -0.1874 0.0611 0.0377 -0.0043 0.0253 562. (0.00197) RY*( 4) C 33 s( 87.61%)p 0.07( 6.22%)d 0.07( 6.17%) 0.0000 -0.0079 0.9360 -0.0019 -0.0146 -0.0103 0.0357 -0.0038 0.2158 0.0037 0.0140 -0.0299 -0.1137 -0.0501 -0.0138 -0.1293 0.1301 -0.0343 0.0466 -0.0446 -0.0053 0.1259 -0.0644 563. (0.00058) RY*( 5) C 33 s( 0.81%)p11.71( 9.49%)d99.99( 89.70%) 0.0000 0.0019 0.0891 -0.0129 -0.0003 -0.0885 -0.0949 0.0039 -0.0618 -0.2140 0.0030 0.1007 0.1351 0.1942 -0.3491 0.2028 -0.1458 -0.2874 0.6272 -0.2566 0.1178 -0.3294 0.1044 564. (0.00043) RY*( 6) C 33 s( 0.15%)p47.78( 7.13%)d99.99( 92.72%) 0.0000 -0.0073 0.0293 -0.0240 0.0051 -0.0815 0.0049 -0.0072 0.0689 0.2443 0.0070 0.0081 -0.0005 0.6440 0.3982 -0.2266 -0.1999 0.1734 0.0385 -0.0917 0.4323 -0.1291 -0.1380 565. (0.00037) RY*( 7) C 33 s( 0.47%)p51.05( 23.98%)d99.99( 75.55%) 0.0000 -0.0020 -0.0478 0.0491 0.0032 0.0076 0.0536 0.0091 -0.1079 -0.4666 -0.0013 -0.0768 -0.0394 0.1231 0.1055 -0.1843 0.1241 0.3265 0.3743 0.2609 -0.3076 -0.0063 -0.5200 566. (0.00027) RY*( 8) C 33 s( 0.51%)p 7.09( 3.59%)d99.99( 95.90%) 0.0000 0.0187 0.0578 0.0371 0.0058 -0.0173 0.0231 -0.0163 0.0194 0.1843 -0.0044 -0.0210 0.0017 0.2915 -0.0266 0.2323 -0.1693 -0.2183 0.1874 0.7571 -0.0951 0.2894 0.2049 567. (0.00025) RY*( 9) C 33 s( 0.01%)p 1.00( 3.28%)d29.50( 96.71%) 0.0000 0.0032 0.0072 0.0054 0.0124 -0.0679 -0.0854 0.0024 0.0028 -0.1307 0.0034 -0.0501 -0.0336 0.1280 -0.1343 0.5546 -0.2055 0.2173 -0.0815 -0.2891 0.1362 0.5900 -0.2808 568. (0.00014) RY*(10) C 33 s( 0.94%)p10.31( 9.67%)d95.32( 89.39%) 0.0000 -0.0085 -0.0682 0.0683 0.0085 -0.1048 -0.1211 0.0005 0.0220 -0.1728 -0.0003 0.0460 0.1963 0.1350 0.1465 -0.2037 0.3530 0.2553 0.2315 -0.1710 -0.0382 0.4164 0.6044 569. (0.00012) RY*(11) C 33 s( 1.34%)p12.36( 16.53%)d61.41( 82.13%) 0.0000 0.0034 0.0972 -0.0625 -0.0015 0.0527 -0.1250 -0.0046 0.0141 -0.2193 0.0082 -0.1769 0.2593 0.4342 0.2316 0.2990 0.2237 -0.2586 -0.3791 -0.1123 -0.4143 -0.2102 0.0265 570. (0.00009) RY*(12) C 33 s( 3.81%)p 1.10( 4.20%)d24.16( 91.99%) 571. (0.00006) RY*(13) C 33 s( 0.03%)p99.99( 9.49%)d99.99( 90.48%) 572. (0.00006) RY*(14) C 33 s( 1.41%)p31.74( 44.81%)d38.10( 53.78%) 573. (0.00003) RY*(15) C 33 s( 2.48%)p32.76( 81.27%)d 6.55( 16.25%) 574. (0.00001) RY*(16) C 33 s( 0.10%)p99.99( 96.15%)d37.86( 3.75%) 575. (0.00001) RY*(17) C 33 s( 94.88%)p 0.02( 2.14%)d 0.03( 2.98%) 576. (0.00001) RY*(18) C 33 s( 0.11%)p12.49( 1.35%)d99.99( 98.54%) 577. (0.00570) RY*( 1) C 34 s( 0.69%)p99.99( 93.15%)d 8.86( 6.16%) 0.0000 -0.0212 0.0790 -0.0161 -0.0133 -0.3421 0.0040 -0.0141 -0.5909 -0.0076 0.0256 0.6811 -0.0137 -0.0064 -0.1163 0.0266 -0.0034 -0.0097 0.2100 0.0483 -0.0237 -0.0140 -0.0018 578. (0.00194) RY*( 2) C 34 s( 6.12%)p14.03( 85.87%)d 1.31( 8.01%) 0.0000 0.0157 0.2469 -0.0016 0.0040 -0.1270 -0.0615 -0.0212 0.7027 0.0316 -0.0091 0.5818 0.0705 -0.0532 0.0623 -0.1216 0.0145 0.1760 -0.1275 -0.0238 0.0808 0.0296 0.0561 579. (0.00122) RY*( 3) C 34 s( 0.30%)p99.99( 87.71%)d39.86( 11.99%) 0.0000 0.0025 0.0547 0.0031 0.0038 -0.8601 0.0594 -0.0032 0.0888 0.0683 0.0023 -0.3407 0.0717 -0.2765 0.0608 0.0145 -0.0137 -0.0779 -0.0181 -0.0351 0.0452 0.1507 -0.0832 580. (0.00078) RY*( 4) C 34 s( 79.52%)p 0.10( 8.10%)d 0.16( 12.38%) 0.0000 -0.0129 0.8910 -0.0337 -0.0149 0.0825 0.0672 -0.0058 -0.0788 -0.1145 0.0194 -0.1768 -0.1358 0.1223 -0.0505 -0.0916 0.0893 -0.1624 0.1615 -0.1720 0.0811 0.0293 0.0205 581. (0.00049) RY*( 5) C 34 s( 1.44%)p 8.57( 12.34%)d59.86( 86.22%) 0.0000 -0.0152 0.1175 0.0189 -0.0064 0.1150 0.0131 -0.0017 -0.2975 -0.1328 0.0164 -0.0365 -0.0470 -0.4951 0.1383 -0.3509 0.0286 0.5040 -0.4315 -0.0726 0.1126 -0.0500 -0.1154 582. (0.00045) RY*( 6) C 34 s( 0.04%)p65.31( 2.92%)d99.99( 97.03%) 0.0000 -0.0053 0.0109 0.0173 -0.0104 -0.0476 0.0125 0.0000 -0.1093 0.0616 -0.0001 -0.0297 0.1004 0.4102 0.2924 0.2320 0.1906 0.4808 -0.0313 -0.2599 -0.1272 0.5483 0.0996 583. (0.00028) RY*( 7) C 34 s( 4.79%)p 3.80( 18.19%)d16.09( 77.02%) 0.0000 0.0072 0.2102 -0.0602 -0.0049 0.0453 -0.1497 0.0029 -0.0190 0.3418 0.0045 -0.0388 0.1967 0.0539 -0.0886 -0.0981 0.1724 0.0355 -0.1139 0.5474 -0.4564 0.1076 -0.4317 584. (0.00018) RY*( 8) C 34 s( 1.87%)p17.27( 32.37%)d35.07( 65.76%) 0.0000 0.0235 0.1348 0.0041 0.0011 -0.1194 0.1427 -0.0019 0.0287 -0.4158 -0.0030 0.0075 -0.3396 0.0660 0.2072 0.4615 -0.1448 0.0800 -0.2968 0.3751 -0.2856 -0.2054 0.1318 585. (0.00013) RY*( 9) C 34 s( 6.91%)p 1.89( 13.03%)d11.58( 80.05%) 0.0000 -0.0034 0.0289 0.2613 -0.0067 0.0037 0.0873 0.0200 -0.1060 0.2806 0.0090 0.0060 -0.1793 0.1769 0.0704 -0.2207 -0.2223 -0.1667 -0.2728 0.4279 0.4036 0.3395 0.3205 586. (0.00009) RY*(10) C 34 s( 0.39%)p31.66( 12.49%)d99.99( 87.12%) 587. (0.00005) RY*(11) C 34 s( 0.80%)p14.26( 11.42%)d99.99( 87.78%) 588. (0.00002) RY*(12) C 34 s( 4.62%)p 6.54( 30.21%)d14.10( 65.16%) 589. (0.00003) RY*(13) C 34 s( 6.02%)p11.58( 69.74%)d 4.02( 24.23%) 590. (0.00001) RY*(14) C 34 s( 2.57%)p 3.64( 9.36%)d34.21( 88.07%) 591. (0.00001) RY*(15) C 34 s( 0.61%)p23.89( 14.52%)d99.99( 84.87%) 592. (0.00001) RY*(16) C 34 s( 0.67%)p99.99( 85.80%)d20.15( 13.53%) 593. (0.00000) RY*(17) C 34 s( 0.14%)p 1.41( 0.19%)d99.99( 99.67%) 594. (0.00001) RY*(18) C 34 s( 82.60%)p 0.15( 12.69%)d 0.06( 4.71%) 595. (0.00297) RY*( 1) H 35 s( 99.22%)p 0.01( 0.78%) -0.0029 0.9961 -0.0009 0.0287 0.0169 -0.0820 596. (0.00030) RY*( 2) H 35 s( 64.02%)p 0.56( 35.98%) 0.0026 0.0224 0.7998 0.3989 -0.2877 0.3433 597. (0.00025) RY*( 3) H 35 s( 24.40%)p 3.10( 75.60%) 0.0019 -0.0021 0.4940 -0.7931 -0.1248 -0.3338 598. (0.00007) RY*( 4) H 35 s( 3.31%)p29.19( 96.69%) 599. (0.00004) RY*( 5) H 35 s( 9.07%)p10.03( 90.93%) 600. (0.00550) RY*( 1) C 36 s( 0.76%)p99.99( 89.18%)d13.25( 10.06%) 0.0000 -0.0269 0.0711 -0.0426 0.0037 -0.0837 0.0047 -0.0358 0.9125 0.0080 -0.0082 0.2249 0.0021 -0.0157 0.0657 0.1078 -0.1486 0.0181 -0.1157 0.0492 0.1225 -0.0467 0.1704 601. (0.00190) RY*( 2) C 36 s( 0.01%)p99.99( 99.85%)d10.11( 0.13%) 0.0000 0.0003 0.0113 -0.0018 0.0180 0.5316 -0.0803 0.0097 0.2432 -0.0506 -0.0345 -0.7836 0.1794 -0.0052 0.0134 0.0041 0.0087 -0.0239 -0.0136 -0.0095 -0.0065 -0.0049 -0.0111 602. (0.00123) RY*( 3) C 36 s( 1.59%)p55.17( 87.57%)d 6.83( 10.85%) 0.0000 0.0003 0.1253 -0.0132 -0.0029 0.7651 0.1659 -0.0035 -0.0541 -0.0023 0.0017 0.5067 0.0545 -0.2688 0.0726 -0.0149 0.0437 -0.1528 0.0699 -0.0209 -0.0098 -0.0041 0.0062 603. (0.00078) RY*( 4) C 36 s( 63.65%)p 0.06( 4.00%)d 0.51( 32.35%) 0.0000 -0.0026 0.7978 -0.0013 -0.0002 -0.0599 0.0143 -0.0103 -0.1669 0.0271 -0.0021 -0.0865 -0.0034 -0.0536 0.0487 0.1858 -0.0921 0.1926 -0.1403 -0.3133 0.2042 -0.2052 0.1910 604. (0.00047) RY*( 5) C 36 s( 0.10%)p 3.24( 0.33%)d99.99( 99.57%) 0.0000 0.0014 0.0315 0.0057 -0.0072 0.0457 0.0111 0.0011 -0.0250 0.0072 -0.0042 0.0181 0.0051 0.1242 0.1290 -0.4135 -0.2376 0.1149 0.0354 0.3626 0.1812 -0.6935 -0.2766 605. (0.00030) RY*( 6) C 36 s( 17.29%)p 0.37( 6.38%)d 4.41( 76.33%) 0.0000 -0.0173 0.4017 -0.1062 -0.0011 -0.0543 0.1072 -0.0268 0.1183 -0.1858 -0.0072 0.0040 -0.0089 0.2796 -0.0929 -0.6020 0.1829 -0.2456 0.1156 0.0163 0.1376 0.4072 -0.1482 606. (0.00018) RY*( 7) C 36 s( 0.16%)p69.69( 11.40%)d99.99( 88.44%) 0.0000 -0.0019 0.0328 -0.0236 0.0004 0.0203 0.1255 -0.0030 0.0153 0.0514 0.0012 -0.0434 -0.3050 -0.0823 0.4096 -0.1050 0.2022 0.0868 -0.7134 0.0425 -0.2539 0.0927 -0.2581 607. (0.00010) RY*( 8) C 36 s( 11.16%)p 0.31( 3.44%)d 7.65( 85.41%) 0.0000 0.0219 0.3253 0.0726 -0.0046 0.0328 0.1733 -0.0061 0.0370 0.0392 -0.0019 0.0163 0.0031 0.2985 -0.1713 0.4809 -0.0791 -0.0257 0.1168 0.4569 -0.3533 0.0813 -0.3790 608. (0.00006) RY*( 9) C 36 s( 0.19%)p99.99( 55.70%)d99.99( 44.11%) 609. (0.00005) RY*(10) C 36 s( 3.80%)p 5.90( 22.41%)d19.42( 73.79%) 610. (0.00002) RY*(11) C 36 s( 0.83%)p 9.87( 8.16%)d99.99( 91.02%) 611. (0.00003) RY*(12) C 36 s( 20.85%)p 2.91( 60.71%)d 0.88( 18.44%) 612. (0.00003) RY*(13) C 36 s( 0.08%)p99.99( 26.73%)d99.99( 73.18%) 613. (0.00003) RY*(14) C 36 s( 0.21%)p99.99( 25.58%)d99.99( 74.20%) 614. (0.00000) RY*(15) C 36 s( 76.28%)p 0.29( 22.18%)d 0.02( 1.54%) 615. (0.00000) RY*(16) C 36 s( 0.93%)p 8.05( 7.47%)d98.64( 91.60%) 616. (0.00000) RY*(17) C 36 s( 0.13%)p 7.82( 0.99%)d99.99( 98.89%) 617. (0.00001) RY*(18) C 36 s( 2.12%)p32.09( 68.02%)d14.09( 29.86%) 618. (0.00563) RY*( 1) C 37 s( 0.62%)p99.99( 93.33%)d 9.77( 6.05%) 0.0000 -0.0207 0.0749 -0.0123 0.0157 0.4442 -0.0041 0.0020 -0.1556 -0.0138 -0.0284 -0.8428 0.0111 0.0042 0.0611 0.0397 0.0693 -0.0042 -0.1038 0.0281 -0.1340 0.0011 -0.1445 619. (0.00191) RY*( 2) C 37 s( 6.45%)p13.13( 84.65%)d 1.38( 8.90%) 0.0000 0.0167 0.2533 -0.0007 0.0007 0.1127 0.0351 -0.0234 0.8960 0.0908 -0.0026 -0.1348 -0.0522 0.0711 0.0039 -0.0338 -0.0194 -0.1424 0.0124 -0.1714 0.1517 -0.0415 0.0890 620. (0.00124) RY*( 3) C 37 s( 1.13%)p77.89( 88.27%)d 9.35( 10.60%) 0.0000 -0.0036 0.1062 -0.0058 0.0007 0.8097 -0.0818 -0.0002 -0.0407 -0.0265 -0.0010 0.4654 -0.0385 0.0806 0.0599 0.0793 -0.0093 0.1515 -0.0240 -0.1046 0.0170 0.2112 -0.1007 621. (0.00086) RY*( 4) C 37 s( 79.63%)p 0.13( 10.06%)d 0.13( 10.31%) 0.0000 -0.0148 0.8917 -0.0318 0.0107 -0.1850 -0.0021 0.0076 -0.1915 -0.1458 -0.0234 0.0454 0.0751 -0.0735 0.0442 -0.2133 0.1454 0.0732 -0.0674 -0.0628 0.0181 0.0840 -0.0888 622. (0.00045) RY*( 5) C 37 s( 0.70%)p15.60( 10.90%)d99.99( 88.40%) 0.0000 -0.0129 0.0817 0.0119 0.0040 0.0968 0.0109 0.0072 -0.3017 -0.0763 -0.0147 -0.0341 -0.0358 0.1088 -0.2747 0.1413 -0.1048 -0.5133 0.2534 -0.5223 0.2684 -0.2022 0.2288 623. (0.00044) RY*( 6) C 37 s( 0.09%)p 8.71( 0.77%)d99.99( 99.14%) 0.0000 -0.0035 0.0291 -0.0051 0.0088 -0.0092 0.0327 0.0021 -0.0712 0.0237 -0.0001 -0.0278 -0.0071 0.7591 0.3107 -0.2026 -0.0396 0.2634 0.2668 0.0570 0.0984 -0.3495 0.0205 624. (0.00028) RY*( 7) C 37 s( 2.69%)p10.19( 27.37%)d26.04( 69.95%) 0.0000 0.0058 0.1484 -0.0692 0.0012 0.0255 0.0128 0.0055 -0.0147 0.5150 -0.0014 0.0552 -0.0654 0.1385 -0.2530 0.0205 0.1419 -0.3312 0.4605 0.3441 -0.2928 0.1599 -0.2104 625. (0.00017) RY*( 8) C 37 s( 3.87%)p 4.84( 18.74%)d19.98( 77.38%) 0.0000 0.0254 0.1934 -0.0261 -0.0034 -0.0662 -0.0599 -0.0011 0.0769 -0.4088 -0.0009 -0.0559 0.0574 0.1362 -0.1191 0.6253 -0.4111 0.0918 0.1887 0.3469 -0.0157 0.1149 0.0568 626. (0.00014) RY*( 9) C 37 s( 6.49%)p 2.53( 16.45%)d11.87( 77.06%) 0.0000 -0.0046 0.0180 0.2541 -0.0002 0.0282 -0.1935 0.0233 -0.0931 0.1898 -0.0002 -0.0379 0.2822 0.2002 0.1412 -0.1551 -0.1567 -0.3232 -0.2985 0.3235 0.3466 0.3740 0.3220 627. (0.00010) RY*(10) C 37 s( 0.83%)p20.83( 17.25%)d98.88( 81.92%) 0.0000 0.0072 0.0491 0.0763 0.0080 0.2607 -0.0817 -0.0009 0.0406 -0.2720 0.0050 0.0910 0.1178 -0.2901 -0.0058 -0.2481 0.1144 -0.1657 0.1603 0.4300 -0.1586 -0.5072 0.3741 628. (0.00004) RY*(11) C 37 s( 1.47%)p 7.41( 10.91%)d59.54( 87.62%) 629. (0.00005) RY*(12) C 37 s( 1.27%)p 3.15( 3.99%)d74.65( 94.74%) 630. (0.00001) RY*(13) C 37 s( 0.64%)p99.99( 95.14%)d 6.55( 4.22%) 631. (0.00002) RY*(14) C 37 s( 8.06%)p 3.91( 31.49%)d 7.50( 60.45%) 632. (0.00002) RY*(15) C 37 s( 10.25%)p 6.58( 67.48%)d 2.17( 22.26%) 633. (0.00001) RY*(16) C 37 s( 72.31%)p 0.25( 18.03%)d 0.13( 9.66%) 634. (0.00000) RY*(17) C 37 s( 0.39%)p 5.19( 2.05%)d99.99( 97.56%) 635. (0.00000) RY*(18) C 37 s( 3.24%)p 1.00( 3.23%)d28.90( 93.53%) 636. (0.00308) RY*( 1) H 38 s( 99.22%)p 0.01( 0.78%) -0.0031 0.9961 -0.0004 -0.0341 -0.0342 0.0739 637. (0.00030) RY*( 2) H 38 s( 82.10%)p 0.22( 17.90%) 0.0028 0.0144 0.9060 -0.1284 -0.2095 -0.3444 638. (0.00027) RY*( 3) H 38 s( 6.29%)p14.89( 93.71%) 0.0012 -0.0009 0.2508 0.8851 -0.0863 0.3824 639. (0.00007) RY*( 4) H 38 s( 4.07%)p23.59( 95.93%) 640. (0.00003) RY*( 5) H 38 s( 8.34%)p10.99( 91.66%) 641. (0.00792) RY*( 1) C 39 s( 0.83%)p99.99( 92.26%)d 8.28( 6.90%) 0.0000 -0.0064 0.0910 0.0016 -0.0059 -0.3731 0.0017 -0.0097 -0.7602 0.0289 0.0246 0.4517 0.0021 0.0137 0.0901 -0.0643 0.0317 -0.0472 -0.2097 -0.0601 0.0714 0.0210 0.0143 642. (0.00490) RY*( 2) C 39 s( 1.62%)p58.91( 95.65%)d 1.68( 2.72%) 0.0000 0.0048 0.1273 0.0032 0.0035 -0.8168 -0.0013 -0.0054 0.5143 0.0431 -0.0013 0.1511 0.0096 -0.0628 -0.0285 -0.0165 0.0645 0.0176 -0.0302 -0.0746 -0.0453 0.0049 -0.0958 643. (0.00462) RY*( 3) C 39 s( 9.97%)p 8.68( 86.52%)d 0.35( 3.50%) 0.0000 0.0033 0.3158 0.0025 0.0187 -0.3094 0.0187 0.0182 -0.3078 -0.0288 0.0030 -0.8203 0.0008 -0.0555 -0.0908 -0.0093 -0.0683 -0.0584 0.0328 0.0111 0.0963 0.0554 0.0446 644. (0.00243) RY*( 4) C 39 s( 81.64%)p 0.16( 12.78%)d 0.07( 5.58%) 0.0000 -0.0120 0.9034 -0.0068 -0.0019 0.2599 -0.0384 0.0059 0.1095 -0.0460 -0.0210 0.2012 0.0608 0.0515 0.0592 -0.1445 0.0710 -0.0127 0.0776 -0.0721 0.0414 0.0471 -0.0919 645. (0.00063) RY*( 5) C 39 s( 0.31%)p24.78( 7.74%)d99.99( 91.95%) 0.0000 0.0012 0.0455 -0.0324 -0.0015 0.0758 0.0793 0.0045 -0.0260 -0.0910 -0.0003 -0.1285 -0.1996 -0.3117 0.2300 0.0554 0.2139 0.5204 -0.4716 0.0100 -0.3504 0.0723 -0.3152 646. (0.00053) RY*( 6) C 39 s( 0.03%)p32.57( 1.11%)d99.99( 98.85%) 0.0000 0.0050 0.0161 0.0075 0.0073 0.0244 -0.0056 0.0006 -0.0324 -0.0821 0.0076 0.0467 -0.0202 -0.4252 -0.1633 -0.1771 -0.2489 -0.3615 -0.0285 0.3441 -0.0632 -0.4763 -0.4549 647. (0.00039) RY*( 7) C 39 s( 0.13%)p99.99( 17.50%)d99.99( 82.36%) 0.0000 0.0050 0.0099 0.0347 -0.0014 -0.0638 0.0469 0.0020 -0.1145 -0.3870 0.0052 0.0185 -0.0740 0.3031 -0.1693 0.2304 0.3354 -0.2620 0.2656 0.1700 -0.5702 0.1371 -0.1596 648. (0.00030) RY*( 8) C 39 s( 0.30%)p13.07( 3.87%)d99.99( 95.83%) 0.0000 0.0063 0.0517 -0.0160 0.0102 -0.0306 -0.1411 -0.0063 0.0455 0.1137 0.0024 -0.0483 0.0195 0.4922 -0.2150 -0.3335 0.0999 0.2037 -0.3527 0.4858 -0.0954 -0.2993 0.2190 649. (0.00026) RY*( 9) C 39 s( 0.67%)p17.17( 11.52%)d99.99( 87.81%) 0.0000 0.0129 0.0779 0.0218 -0.0010 0.0020 -0.0367 -0.0206 0.0663 0.2755 -0.0057 0.0346 0.1785 -0.1466 0.2606 0.2568 -0.1539 -0.2505 -0.1752 0.5875 -0.0736 0.4893 0.1249 650. (0.00015) RY*(10) C 39 s( 2.29%)p 3.40( 7.78%)d39.28( 89.93%) 0.0000 -0.0030 -0.1034 0.1105 0.0017 -0.0180 0.1375 -0.0043 0.0798 -0.1404 0.0075 -0.1171 -0.1367 0.4873 0.5424 -0.2339 -0.1777 -0.2395 -0.1564 -0.0523 0.1651 0.0841 -0.4031 651. (0.00013) RY*(11) C 39 s( 1.99%)p 2.82( 5.61%)d46.50( 92.40%) 0.0000 0.0146 0.1139 0.0818 0.0058 -0.0991 0.0736 0.0042 -0.0811 0.0178 0.0010 0.0852 -0.1634 0.1927 0.1283 0.4089 -0.4713 0.4746 0.3726 0.2412 0.0052 -0.2230 -0.0950 652. (0.00010) RY*(12) C 39 s( 4.19%)p 0.97( 4.08%)d21.91( 91.73%) 653. (0.00006) RY*(13) C 39 s( 0.57%)p99.99( 65.05%)d59.94( 34.38%) 654. (0.00004) RY*(14) C 39 s( 0.00%)p 1.00( 11.05%)d 8.05( 88.95%) 655. (0.00003) RY*(15) C 39 s( 0.19%)p99.99( 83.46%)d87.17( 16.35%) 656. (0.00001) RY*(16) C 39 s( 0.06%)p99.99( 93.15%)d99.99( 6.79%) 657. (0.00001) RY*(17) C 39 s( 95.16%)p 0.00( 0.30%)d 0.05( 4.55%) 658. (0.00001) RY*(18) C 39 s( 0.09%)p 7.90( 0.71%)d99.99( 99.20%) 659. (0.00600) RY*( 1) C 40 s( 2.83%)p33.20( 94.06%)d 1.10( 3.11%) 0.0000 -0.0034 0.1683 -0.0038 -0.0020 0.0492 0.0059 0.0315 0.9124 -0.0396 -0.0069 -0.3203 0.0208 0.0813 -0.0345 0.0180 -0.0061 -0.0287 -0.0142 0.1277 -0.0533 0.0505 0.0136 660. (0.00243) RY*( 2) C 40 s( 0.50%)p99.99( 94.20%)d10.55( 5.29%) 0.0000 0.0008 0.0706 -0.0056 0.0039 -0.8021 -0.0969 0.0043 -0.1499 -0.0296 0.0070 -0.5139 -0.0426 -0.1123 0.0436 0.1502 -0.0228 -0.0086 -0.0244 -0.0073 -0.0399 0.1065 0.0413 661. (0.00188) RY*( 3) C 40 s( 3.56%)p25.10( 89.47%)d 1.95( 6.96%) 0.0000 -0.0208 0.1876 -0.0016 -0.0018 -0.5061 0.0231 0.0132 0.2326 -0.1312 -0.0083 0.7524 0.0170 0.0182 -0.0252 -0.0563 0.0615 0.0671 0.0005 0.0684 0.0009 0.1935 -0.1228 662. (0.00066) RY*( 4) C 40 s( 0.61%)p21.28( 12.94%)d99.99( 86.45%) 0.0000 -0.0024 0.0752 0.0206 0.0027 0.0199 -0.0544 0.0037 -0.0483 -0.1275 -0.0126 0.1058 0.3100 0.2383 0.1240 0.2932 -0.4211 -0.0446 -0.6065 0.0783 -0.1482 -0.0514 0.3585 663. (0.00057) RY*( 5) C 40 s( 69.85%)p 0.23( 16.06%)d 0.20( 14.09%) 0.0000 0.0048 0.8356 -0.0146 -0.0076 0.1889 0.1834 0.0155 -0.2207 -0.1179 0.0040 -0.1374 -0.0971 0.0541 0.1050 -0.0582 0.0895 0.1081 -0.1360 0.0364 0.1336 0.1975 -0.1649 664. (0.00040) RY*( 6) C 40 s( 2.14%)p 2.19( 4.70%)d43.43( 93.16%) 0.0000 -0.0017 0.1464 -0.0006 0.0151 -0.1139 -0.1511 0.0055 -0.0439 -0.0922 0.0079 -0.0097 -0.0179 0.0561 0.1703 -0.5520 0.1878 0.0266 -0.0253 0.3222 -0.2609 -0.5862 0.2065 665. (0.00029) RY*( 7) C 40 s( 2.07%)p 4.85( 10.02%)d42.51( 87.91%) 0.0000 -0.0001 0.1436 0.0077 -0.0059 0.0817 0.0907 -0.0007 -0.0036 0.0904 -0.0081 0.0814 0.2653 -0.2412 0.4829 0.2729 0.2365 -0.2350 0.3817 -0.0168 -0.3927 0.1471 0.2834 666. (0.00026) RY*( 8) C 40 s( 0.02%)p99.99( 3.22%)d99.99( 96.76%) 0.0000 -0.0006 0.0103 0.0107 0.0175 -0.0996 -0.0396 -0.0032 0.0326 0.0571 -0.0070 0.0097 -0.1260 0.6730 0.3161 0.1191 0.1481 -0.2871 0.0454 -0.4273 0.0250 -0.2297 -0.2412 667. (0.00021) RY*( 9) C 40 s( 11.16%)p 2.51( 28.00%)d 5.45( 60.84%) 0.0000 -0.0040 0.3340 0.0059 0.0052 -0.0010 -0.3646 -0.0104 0.0347 -0.0194 -0.0018 0.0286 0.3802 -0.2039 -0.3802 -0.0756 -0.1408 -0.1011 0.1588 -0.5514 -0.0062 -0.2360 0.0383 668. (0.00017) RY*(10) C 40 s( 0.88%)p11.21( 9.90%)d99.99( 89.22%) 0.0000 -0.0014 0.0553 0.0759 0.0005 0.0243 0.0508 -0.0108 0.0425 -0.1231 -0.0192 0.0856 -0.2665 -0.3874 -0.1580 0.4603 0.3206 -0.3085 -0.3125 0.0696 0.0009 -0.4185 -0.1725 669. (0.00011) RY*(11) C 40 s( 0.04%)p99.99( 26.58%)d99.99( 73.38%) 0.0000 -0.0001 0.0173 0.0088 -0.0070 0.0444 -0.5057 0.0077 -0.0082 0.0816 0.0005 0.0349 -0.0079 -0.0450 0.1435 -0.1405 0.0930 -0.5177 -0.0703 0.2273 0.5224 0.2422 0.1630 670. (0.00009) RY*(12) C 40 s( 0.02%)p99.99( 67.98%)d99.99( 32.00%) 671. (0.00006) RY*(13) C 40 s( 13.21%)p 2.58( 34.05%)d 3.99( 52.74%) 672. (0.00004) RY*(14) C 40 s( 5.24%)p 7.23( 37.89%)d10.85( 56.86%) 673. (0.00001) RY*(15) C 40 s( 0.14%)p57.03( 7.98%)d99.99( 91.88%) 674. (0.00002) RY*(16) C 40 s( 4.45%)p 7.49( 33.28%)d14.01( 62.28%) 675. (0.00001) RY*(17) C 40 s( 4.31%)p 3.12( 13.43%)d19.09( 82.26%) 676. (0.00000) RY*(18) C 40 s( 78.96%)p 0.21( 16.47%)d 0.06( 4.57%) 677. (0.00485) RY*( 1) H 41 s( 99.93%)p 0.00( 0.07%) -0.0001 0.9996 -0.0001 0.0085 -0.0154 -0.0207 678. (0.00038) RY*( 2) H 41 s( 85.29%)p 0.17( 14.71%) -0.0046 0.0028 0.9235 -0.1629 -0.2458 0.2452 679. (0.00020) RY*( 3) H 41 s( 1.67%)p59.03( 98.33%) -0.0006 0.0023 0.1290 0.9117 0.2091 0.3294 680. (0.00012) RY*( 4) H 41 s( 10.70%)p 8.35( 89.30%) 0.0021 -0.0179 0.3266 0.2385 0.1730 -0.8979 681. (0.00007) RY*( 5) H 41 s( 2.44%)p40.01( 97.56%) 682. (0.00300) RY*( 1) C 42 s( 0.67%)p99.99( 92.26%)d10.48( 7.07%) 0.0000 -0.0059 0.0818 0.0034 -0.0046 -0.2450 0.0153 -0.0058 0.0772 0.0263 0.0189 -0.9248 0.0085 0.0363 -0.0158 0.2154 0.0459 0.0902 0.0083 0.0941 0.0232 -0.0541 0.0084 683. (0.00199) RY*( 2) C 42 s( 5.03%)p17.47( 87.95%)d 1.39( 7.02%) 0.0000 0.0090 0.2241 0.0056 0.0020 -0.6470 0.0248 -0.0116 0.6254 0.0191 -0.0043 0.2621 0.0003 0.0150 -0.0876 -0.0516 0.0014 0.0522 0.0020 0.2168 0.0776 0.0347 0.0515 684. (0.00079) RY*( 3) C 42 s( 40.02%)p 1.41( 56.62%)d 0.08( 3.36%) 0.0000 0.0111 0.6322 -0.0212 -0.0122 -0.3835 0.0015 -0.0050 -0.6247 -0.1206 -0.0028 0.1151 0.0301 0.0716 0.0337 0.0548 -0.0076 0.0649 -0.0771 -0.1016 -0.0129 -0.0598 -0.0094 685. (0.00028) RY*( 4) C 42 s( 44.20%)p 1.03( 45.52%)d 0.23( 10.28%) 0.0000 -0.0124 0.6645 -0.0169 0.0009 0.5222 -0.1921 0.0097 0.3610 -0.0988 0.0003 -0.0453 0.0586 -0.1316 0.0611 0.0230 0.0843 -0.0711 0.0565 -0.0005 -0.0526 -0.2235 0.1147 686. (0.00022) RY*( 5) C 42 s( 0.16%)p51.37( 8.42%)d99.99( 91.42%) 0.0000 0.0029 -0.0175 0.0364 -0.0017 -0.1566 0.0795 0.0031 -0.1494 0.1618 -0.0032 -0.0692 0.0058 -0.5818 0.3463 -0.3559 0.2366 -0.3073 0.2813 0.2500 -0.1638 -0.0430 0.0915 687. (0.00016) RY*( 6) C 42 s( 0.27%)p53.86( 14.40%)d99.99( 85.34%) 0.0000 -0.0024 0.0175 0.0486 0.0160 0.0674 0.2869 0.0060 -0.0096 0.2071 0.0060 0.1157 0.0197 -0.4733 0.1486 0.5276 -0.3967 0.2666 -0.2254 0.1546 -0.0416 0.0058 0.1552 688. (0.00013) RY*( 7) C 42 s( 6.49%)p 1.28( 8.29%)d13.13( 85.22%) 0.0000 -0.0054 0.2533 0.0269 0.0199 0.1600 0.0904 -0.0091 0.0033 0.1919 -0.0095 -0.0755 -0.0774 -0.1619 -0.1290 -0.1724 0.0958 0.1850 -0.0020 0.0229 0.2029 0.7687 -0.3220 689. (0.00008) RY*( 8) C 42 s( 0.24%)p99.99( 33.33%)d99.99( 66.42%) 690. (0.00005) RY*( 9) C 42 s( 1.88%)p21.67( 40.79%)d30.46( 57.33%) 691. (0.00005) RY*(10) C 42 s( 0.01%)p99.99( 11.18%)d99.99( 88.80%) 692. (0.00003) RY*(11) C 42 s( 2.10%)p 4.63( 9.72%)d42.03( 88.18%) 693. (0.00001) RY*(12) C 42 s( 1.61%)p 7.26( 11.72%)d53.70( 86.67%) 694. (0.00001) RY*(13) C 42 s( 0.02%)p99.99( 94.91%)d99.99( 5.07%) 695. (0.00000) RY*(14) C 42 s( 0.06%)p18.14( 1.02%)d99.99( 98.93%) 696. (0.00001) RY*(15) C 42 s( 0.01%)p 1.00( 79.28%)d 0.26( 20.71%) 697. (0.00000) RY*(16) C 42 s( 0.04%)p68.68( 2.49%)d99.99( 97.48%) 698. (0.00000) RY*(17) C 42 s( 97.22%)p 0.02( 1.71%)d 0.01( 1.07%) 699. (0.00000) RY*(18) C 42 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 700. (0.00287) RY*( 1) H 43 s( 98.98%)p 0.01( 1.02%) 0.0014 0.9949 0.0020 -0.0807 -0.0567 -0.0225 701. (0.00026) RY*( 2) H 43 s( 85.60%)p 0.17( 14.40%) 0.0004 -0.0331 0.9246 -0.1295 -0.3561 -0.0207 702. (0.00015) RY*( 3) H 43 s( 2.08%)p47.10( 97.92%) 0.0001 -0.0008 0.1442 -0.5581 0.5418 0.6117 703. (0.00010) RY*( 4) H 43 s( 9.26%)p 9.80( 90.74%) 0.0041 0.0438 0.3012 0.1811 0.7449 -0.5655 704. (0.00005) RY*( 5) H 43 s( 4.10%)p23.40( 95.90%) 705. (0.00161) RY*( 1) H 44 s( 98.12%)p 0.02( 1.88%) -0.0024 0.9905 0.0016 0.0973 0.0481 -0.0841 706. (0.00023) RY*( 2) H 44 s( 45.12%)p 1.22( 54.88%) 0.0004 -0.0402 0.6705 0.6321 0.1499 0.3560 707. (0.00012) RY*( 3) H 44 s( 53.35%)p 0.87( 46.65%) 0.0022 0.0541 0.7284 -0.6582 -0.0871 -0.1603 708. (0.00012) RY*( 4) H 44 s( 0.82%)p99.99( 99.18%) 0.0027 0.0858 -0.0294 -0.0268 -0.8722 0.4799 709. (0.00003) RY*( 5) H 44 s( 2.62%)p37.15( 97.38%) 710. (0.00161) RY*( 1) H 45 s( 97.72%)p 0.02( 2.28%) -0.0039 0.9885 -0.0016 0.0749 0.1181 -0.0571 711. (0.00024) RY*( 2) H 45 s( 64.91%)p 0.54( 35.09%) 0.0002 0.0032 0.8056 0.2702 0.0656 0.5231 712. (0.00017) RY*( 3) H 45 s( 11.93%)p 7.38( 88.07%) 0.0009 0.0904 0.3333 -0.9219 -0.1751 -0.0158 713. (0.00010) RY*( 4) H 45 s( 23.26%)p 3.30( 76.74%) 0.0010 -0.0423 0.4804 0.2176 -0.1783 -0.8296 714. (0.00002) RY*( 5) H 45 s( 2.22%)p44.08( 97.78%) 715. (0.00267) RY*( 1) C 46 s( 1.79%)p50.14( 89.68%)d 4.77( 8.53%) 0.0000 0.0002 0.1337 0.0024 -0.0061 0.7186 -0.0324 -0.0099 0.5060 -0.0118 0.0135 -0.3499 -0.0208 0.0967 0.0497 0.1119 -0.0144 0.0860 0.0195 0.1730 0.0176 -0.1445 -0.0427 716. (0.00206) RY*( 2) C 46 s( 9.18%)p 9.03( 82.85%)d 0.87( 7.98%) 0.0000 0.0102 0.3027 0.0022 0.0089 -0.2138 -0.0355 -0.0107 0.6385 0.0286 -0.0086 0.6105 -0.0028 0.0661 0.0943 -0.0056 -0.0354 0.1082 0.0537 0.0772 -0.0102 0.2079 0.0367 717. (0.00065) RY*( 3) C 46 s( 44.96%)p 1.16( 51.98%)d 0.07( 3.06%) 0.0000 0.0095 0.6698 -0.0306 0.0112 0.3865 0.0465 0.0005 -0.4727 -0.1291 0.0108 0.3522 0.0617 -0.1050 -0.0433 0.0667 0.0135 -0.0127 -0.1020 -0.0107 0.0009 -0.0333 -0.0361 718. (0.00022) RY*( 4) C 46 s( 6.19%)p 3.16( 19.53%)d12.01( 74.29%) 0.0000 -0.0061 0.2480 -0.0180 -0.0025 -0.3029 0.1858 -0.0028 0.0846 -0.1000 0.0033 -0.1782 0.1416 -0.2684 0.1343 0.1219 -0.0075 -0.3181 0.1350 0.4187 -0.3756 -0.4106 0.1834 719. (0.00016) RY*( 5) C 46 s( 1.14%)p 8.09( 9.24%)d78.52( 89.62%) 0.0000 -0.0035 0.0944 0.0499 -0.0182 -0.1557 -0.1941 -0.0027 -0.0726 0.0814 -0.0027 0.0193 -0.1336 0.4302 -0.1347 -0.0173 -0.1014 0.4480 -0.2877 0.0515 -0.0548 -0.5147 0.3582 720. (0.00013) RY*( 6) C 46 s( 0.70%)p37.11( 25.88%)d99.99( 73.42%) 0.0000 -0.0026 0.0698 -0.0458 0.0004 -0.1860 0.2354 0.0132 0.1111 -0.1887 0.0152 -0.1348 0.3198 0.0036 -0.0882 0.6536 -0.2995 0.0907 -0.1948 -0.3129 0.2443 -0.0161 -0.0744 721. (0.00010) RY*( 7) C 46 s( 23.69%)p 1.39( 32.86%)d 1.83( 43.45%) 722. (0.00005) RY*( 8) C 46 s( 1.21%)p27.98( 33.88%)d53.61( 64.91%) 723. (0.00003) RY*( 9) C 46 s( 0.73%)p24.84( 18.10%)d99.99( 81.17%) 724. (0.00001) RY*(10) C 46 s( 0.06%)p94.90( 5.95%)d99.99( 93.99%) 725. (0.00001) RY*(11) C 46 s( 3.78%)p18.79( 71.11%)d 6.63( 25.11%) 726. (0.00001) RY*(12) C 46 s( 3.36%)p25.19( 84.56%)d 3.60( 12.08%) 727. (0.00000) RY*(13) C 46 s( 96.27%)p 0.03( 2.56%)d 0.01( 1.17%) 728. (0.00001) RY*(14) C 46 s( 0.61%)p 9.84( 6.00%)d99.99( 93.39%) 729. (0.00001) RY*(15) C 46 s( 5.69%)p10.39( 59.13%)d 6.18( 35.18%) 730. (0.00000) RY*(16) C 46 s( 0.03%)p87.90( 2.47%)d99.99( 97.50%) 731. (0.00000) RY*(17) C 46 s( 0.17%)p 6.75( 1.13%)d99.99( 98.70%) 732. (0.00000) RY*(18) C 46 s( 0.49%)p 6.91( 3.39%)d99.99( 96.11%) 733. (0.00195) RY*( 1) H 47 s( 97.55%)p 0.03( 2.45%) -0.0037 0.9877 0.0021 -0.0749 0.0965 -0.0980 734. (0.00026) RY*( 2) H 47 s( 60.42%)p 0.66( 39.58%) 0.0001 -0.0416 0.7762 -0.5506 -0.2258 -0.2041 735. (0.00013) RY*( 3) H 47 s( 36.76%)p 1.72( 63.24%) 0.0020 0.0511 0.6042 0.7858 0.1148 0.0405 736. (0.00011) RY*( 4) H 47 s( 2.81%)p34.55( 97.19%) -0.0018 0.0766 0.1492 -0.1780 0.0580 0.9679 737. (0.00002) RY*( 5) H 47 s( 2.48%)p39.38( 97.52%) 738. (0.00176) RY*( 1) H 48 s( 97.95%)p 0.02( 2.05%) -0.0031 0.9897 0.0028 -0.0162 0.0290 -0.1394 739. (0.00023) RY*( 2) H 48 s( 43.46%)p 1.30( 56.54%) 0.0000 -0.0476 0.6575 -0.6642 -0.2006 -0.2899 740. (0.00013) RY*( 3) H 48 s( 38.36%)p 1.61( 61.64%) 0.0010 0.0004 0.6194 0.3527 0.6914 0.1184 741. (0.00009) RY*( 4) H 48 s( 18.68%)p 4.35( 81.32%) 742. (0.00002) RY*( 5) H 48 s( 1.57%)p62.64( 98.43%) 743. (0.00223) RY*( 1) H 49 s( 98.05%)p 0.02( 1.95%) -0.0014 0.9902 -0.0009 -0.0924 0.0071 -0.1046 744. (0.00025) RY*( 2) H 49 s( 84.46%)p 0.18( 15.54%) -0.0032 0.0169 0.9189 -0.2012 -0.1015 0.3234 745. (0.00012) RY*( 3) H 49 s( 0.60%)p99.99( 99.40%) -0.0003 0.0410 0.0654 0.5201 -0.8409 -0.1284 746. (0.00008) RY*( 4) H 49 s( 13.54%)p 6.39( 86.46%) 747. (0.00004) RY*( 5) H 49 s( 3.37%)p28.65( 96.63%) 748. (0.00584) RY*( 1) C 50 s( 1.41%)p67.56( 95.33%)d 2.31( 3.26%) 0.0000 -0.0006 0.1187 -0.0045 -0.0139 -0.2559 0.0281 0.0240 0.6911 -0.0335 0.0109 0.6380 -0.0193 0.0470 -0.0103 0.0515 -0.0390 -0.0235 0.0163 0.1190 -0.0493 0.0926 -0.0115 749. (0.00289) RY*( 2) C 50 s( 0.05%)p99.99( 97.87%)d45.92( 2.09%) 0.0000 -0.0081 0.0181 -0.0078 -0.0009 0.9212 0.0988 -0.0068 0.0132 0.0180 -0.0069 0.3436 0.0395 -0.0143 -0.0422 0.0686 -0.0035 0.0461 -0.0092 -0.0477 0.0244 0.0953 0.0036 750. (0.00167) RY*( 3) C 50 s( 7.84%)p10.10( 79.24%)d 1.65( 12.92%) 0.0000 -0.0196 0.2794 0.0026 -0.0031 0.2385 0.0042 0.0081 0.5865 -0.1356 0.0091 -0.6094 -0.0395 0.1142 -0.0208 -0.1311 0.1148 -0.2536 0.0224 0.0061 0.0090 0.0327 -0.1391 751. (0.00066) RY*( 4) C 50 s( 12.63%)p 0.76( 9.66%)d 6.15( 77.71%) 0.0000 -0.0022 0.3545 0.0244 -0.0080 0.0146 0.1815 0.0055 -0.0421 -0.0694 0.0125 -0.1227 -0.2037 0.0759 -0.1020 0.2466 -0.5214 0.0885 0.2050 0.2758 0.1326 -0.0180 0.5334 752. (0.00059) RY*( 5) C 50 s( 67.39%)p 0.31( 20.89%)d 0.17( 11.72%) 0.0000 0.0057 0.8204 -0.0280 -0.0004 -0.0734 -0.1378 0.0141 -0.3140 -0.1561 -0.0058 0.2052 0.1385 0.0316 0.0025 -0.1472 0.1545 -0.0761 0.0640 -0.1872 0.0453 0.0318 -0.1505 753. (0.00043) RY*( 6) C 50 s( 0.02%)p99.99( 7.07%)d99.99( 92.91%) 0.0000 -0.0014 0.0039 0.0135 0.0172 -0.0388 -0.1862 -0.0004 0.0291 0.0296 0.0056 -0.0702 -0.1659 -0.3240 0.2621 0.4189 -0.2745 -0.1651 0.0688 -0.4362 -0.0194 0.5150 -0.1291 754. (0.00027) RY*( 7) C 50 s( 0.04%)p50.33( 1.90%)d99.99( 98.06%) 0.0000 0.0001 0.0109 0.0161 -0.0134 0.0608 0.0497 -0.0043 0.0000 -0.0576 -0.0006 0.0278 0.0927 -0.5287 0.4642 -0.1066 -0.1063 -0.1091 0.3868 0.3845 0.0793 -0.2978 -0.2422 755. (0.00027) RY*( 8) C 50 s( 3.09%)p13.29( 41.03%)d18.11( 55.89%) 0.0000 -0.0052 0.1746 0.0185 -0.0041 0.0510 -0.1270 -0.0134 0.0937 0.2333 -0.0010 0.0015 -0.5728 -0.2987 -0.0500 -0.2845 -0.1808 0.3206 -0.2908 -0.1744 -0.1831 -0.3084 -0.0841 756. (0.00021) RY*( 9) C 50 s( 0.12%)p99.99( 17.58%)d99.99( 82.30%) 0.0000 0.0001 0.0343 -0.0046 0.0055 -0.0037 0.3978 0.0025 -0.0036 0.1166 -0.0025 0.0021 -0.0624 0.4470 0.5987 -0.0559 -0.0197 0.1115 0.1785 -0.2791 -0.3573 -0.1010 0.0340 757. (0.00017) RY*(10) C 50 s( 1.55%)p 8.77( 13.61%)d54.67( 84.83%) 0.0000 -0.0029 0.1110 0.0565 -0.0001 -0.0382 0.0924 -0.0160 0.1624 0.1170 0.0178 -0.1668 0.2401 -0.2164 -0.0170 0.1160 0.2997 0.7737 0.2145 -0.0426 0.1012 0.2001 0.0340 758. (0.00014) RY*(11) C 50 s( 1.78%)p28.72( 51.23%)d26.34( 46.99%) 0.0000 0.0006 0.1280 -0.0381 -0.0023 -0.0783 0.6012 0.0080 -0.0285 0.3533 -0.0050 -0.0217 0.1359 -0.3521 -0.0015 -0.1995 0.0843 -0.2662 -0.3487 0.0345 0.0191 0.2599 0.1937 759. (0.00011) RY*(12) C 50 s( 0.14%)p99.99( 23.70%)d99.99( 76.16%) 0.0000 0.0002 0.0171 0.0331 -0.0005 -0.0525 0.4241 -0.0110 0.0020 -0.2197 0.0012 -0.0137 0.0759 -0.1918 -0.4240 0.4089 -0.0065 -0.0681 0.1080 -0.2460 -0.3174 -0.3752 -0.2442 760. (0.00006) RY*(13) C 50 s( 10.63%)p 4.35( 46.23%)d 4.06( 43.13%) 761. (0.00002) RY*(14) C 50 s( 2.79%)p13.83( 38.56%)d21.03( 58.65%) 762. (0.00002) RY*(15) C 50 s( 0.50%)p15.35( 7.70%)d99.99( 91.80%) 763. (0.00003) RY*(16) C 50 s( 1.09%)p25.92( 28.25%)d64.83( 70.66%) 764. (0.00000) RY*(17) C 50 s( 88.55%)p 0.09( 8.25%)d 0.04( 3.20%) 765. (0.00001) RY*(18) C 50 s( 0.39%)p30.97( 12.13%)d99.99( 87.48%) 766. (0.00539) RY*( 1) H 51 s( 99.72%)p 0.00( 0.28%) 0.0017 0.9986 -0.0002 -0.0450 0.0271 -0.0053 767. (0.00022) RY*( 2) H 51 s( 23.40%)p 3.27( 76.60%) 0.0015 0.0332 0.4825 0.7001 0.0445 0.5234 768. (0.00020) RY*( 3) H 51 s( 75.71%)p 0.32( 24.29%) -0.0013 -0.0198 0.8699 -0.4503 -0.0490 -0.1942 769. (0.00014) RY*( 4) H 51 s( 1.07%)p92.64( 98.93%) -0.0039 0.0146 0.1022 0.5307 0.1851 -0.8206 770. (0.00008) RY*( 5) H 51 s( 0.12%)p99.99( 99.88%) 771. (0.00292) RY*( 1) C 52 s( 1.63%)p55.55( 90.52%)d 4.82( 7.85%) 0.0000 -0.0031 0.1276 0.0015 0.0065 0.1603 -0.0101 -0.0016 0.0122 -0.0016 -0.0193 0.9375 -0.0024 0.0242 0.0040 0.2537 0.0551 0.0104 0.0287 0.0905 -0.0071 -0.0273 0.0248 772. (0.00232) RY*( 2) C 52 s( 8.80%)p 9.71( 85.38%)d 0.66( 5.82%) 0.0000 0.0091 0.2964 0.0015 0.0039 0.2559 -0.0291 -0.0118 0.8804 0.0184 0.0040 -0.1091 0.0075 0.1563 0.1148 -0.0025 0.0059 -0.0952 -0.0011 0.0829 -0.0130 -0.0169 0.0643 773. (0.00074) RY*( 3) C 52 s( 36.95%)p 1.62( 59.91%)d 0.08( 3.14%) 0.0000 0.0115 0.6074 -0.0220 0.0179 0.6355 0.0481 0.0008 -0.3942 -0.0646 0.0031 -0.1775 -0.0399 -0.0213 -0.1173 -0.0488 0.0229 -0.0052 0.0299 -0.0011 0.0342 -0.1026 0.0403 774. (0.00026) RY*( 4) C 52 s( 6.43%)p 1.94( 12.47%)d12.61( 81.10%) 0.0000 -0.0032 0.2522 -0.0262 0.0048 -0.2243 0.2174 -0.0030 0.0098 -0.1498 -0.0017 -0.0660 -0.0125 -0.6339 0.3168 0.2332 -0.2247 -0.1348 0.1874 0.3237 -0.2097 -0.0286 -0.0321 775. (0.00018) RY*( 5) C 52 s( 1.75%)p11.77( 20.56%)d44.50( 77.70%) 0.0000 -0.0031 0.1292 -0.0275 0.0067 -0.2590 0.3141 0.0195 0.0807 -0.1754 -0.0085 -0.0271 -0.0357 0.0922 -0.3022 0.0737 -0.0086 0.5253 -0.1906 0.1323 -0.0167 -0.5190 0.2687 776. (0.00013) RY*( 6) C 52 s( 5.70%)p 5.20( 29.61%)d11.36( 64.69%) 0.0000 -0.0056 0.2275 -0.0720 0.0025 -0.2411 0.4469 -0.0013 0.0385 -0.0367 0.0124 0.1720 -0.0757 -0.0438 -0.0519 -0.6283 0.4143 -0.1786 0.0320 -0.0146 0.0276 0.1031 -0.1772 777. (0.00013) RY*( 7) C 52 s( 26.67%)p 0.73( 19.41%)d 2.02( 53.91%) 0.0000 -0.0132 0.5163 0.0038 -0.0220 -0.4367 0.0208 -0.0021 -0.0090 0.0462 0.0002 -0.0152 0.0071 0.1945 -0.1418 0.3104 -0.2193 -0.0148 0.0004 -0.4396 0.1534 0.3394 -0.0682 778. (0.00008) RY*( 8) C 52 s( 1.07%)p23.35( 24.88%)d69.50( 74.05%) 779. (0.00004) RY*( 9) C 52 s( 9.93%)p 3.40( 33.77%)d 5.67( 56.30%) 780. (0.00004) RY*(10) C 52 s( 0.11%)p99.99( 22.02%)d99.99( 77.87%) 781. (0.00001) RY*(11) C 52 s( 0.83%)p83.10( 69.20%)d35.99( 29.97%) 782. (0.00001) RY*(12) C 52 s( 0.52%)p13.68( 7.08%)d99.99( 92.40%) 783. (0.00001) RY*(13) C 52 s( 0.02%)p99.99( 97.90%)d99.99( 2.08%) 784. (0.00000) RY*(14) C 52 s( 0.01%)p17.49( 0.20%)d99.99( 99.79%) 785. (0.00000) RY*(15) C 52 s( 97.74%)p 0.01( 1.37%)d 0.01( 0.89%) 786. (0.00000) RY*(16) C 52 s( 0.01%)p39.32( 0.45%)d99.99( 99.54%) 787. (0.00001) RY*(17) C 52 s( 1.53%)p15.61( 23.93%)d48.64( 74.54%) 788. (0.00000) RY*(18) C 52 s( 0.34%)p 4.74( 1.61%)d99.99( 98.05%) 789. (0.00203) RY*( 1) H 53 s( 98.26%)p 0.02( 1.74%) -0.0014 0.9913 -0.0036 -0.1310 -0.0013 -0.0159 790. (0.00025) RY*( 2) H 53 s( 88.51%)p 0.13( 11.49%) 0.0005 0.0395 0.9400 0.2897 0.0991 -0.1453 791. (0.00013) RY*( 3) H 53 s( 0.59%)p99.99( 99.41%) -0.0011 0.0245 0.0730 0.1737 -0.9678 0.1654 792. (0.00011) RY*( 4) H 53 s( 7.04%)p13.21( 92.96%) 0.0059 -0.0440 0.2615 -0.4446 0.0843 0.8514 793. (0.00004) RY*( 5) H 53 s( 5.61%)p16.83( 94.39%) 794. (0.00169) RY*( 1) H 54 s( 98.09%)p 0.02( 1.91%) -0.0029 0.9904 0.0022 -0.1009 -0.0205 0.0921 795. (0.00022) RY*( 2) H 54 s( 45.94%)p 1.18( 54.06%) 0.0001 -0.0332 0.6770 -0.6304 -0.0852 -0.3687 796. (0.00013) RY*( 3) H 54 s( 28.88%)p 2.46( 71.12%) -0.0003 -0.0275 0.5367 0.1565 0.5872 0.5847 797. (0.00009) RY*( 4) H 54 s( 25.67%)p 2.90( 74.33%) 798. (0.00003) RY*( 5) H 54 s( 1.44%)p68.33( 98.56%) 799. (0.00168) RY*( 1) H 55 s( 97.51%)p 0.03( 2.49%) -0.0036 0.9875 0.0008 -0.1267 0.0772 0.0533 800. (0.00023) RY*( 2) H 55 s( 62.08%)p 0.61( 37.92%) 0.0003 -0.0304 0.7873 -0.4650 -0.1153 -0.3869 801. (0.00014) RY*( 3) H 55 s( 32.94%)p 2.04( 67.06%) 0.0006 0.0785 0.5685 0.7855 0.1715 0.1556 802. (0.00012) RY*( 4) H 55 s( 5.00%)p18.99( 95.00%) 0.0012 -0.0441 0.2193 -0.2338 -0.4099 0.8528 803. (0.00002) RY*( 5) H 55 s( 2.49%)p39.18( 97.51%) 804. (0.00275) RY*( 1) C 56 s( 0.30%)p99.99( 93.03%)d22.61( 6.68%) 0.0000 -0.0054 0.0540 0.0014 0.0093 -0.8632 -0.0095 0.0006 -0.2240 0.0058 -0.0143 0.3668 0.0046 0.0441 0.0082 0.1481 0.0244 0.0414 -0.0034 0.1109 0.0626 -0.1496 -0.0433 805. (0.00201) RY*( 2) C 56 s( 2.37%)p38.70( 91.84%)d 2.44( 5.79%) 0.0000 0.0048 0.1539 0.0055 0.0012 -0.2995 -0.0170 -0.0116 0.8849 0.0321 -0.0004 -0.2103 0.0064 0.0148 -0.0345 0.0773 -0.0045 -0.1657 -0.1084 0.0702 0.0539 0.0578 -0.0085 806. (0.00085) RY*( 3) C 56 s( 59.96%)p 0.64( 38.26%)d 0.03( 1.78%) 0.0000 0.0120 0.7742 -0.0051 -0.0055 -0.0844 -0.0112 -0.0033 -0.2968 -0.0551 -0.0092 -0.5273 -0.0779 0.0232 0.0211 0.0996 -0.0319 -0.0282 0.0599 0.0097 0.0257 0.0270 -0.0074 807. (0.00028) RY*( 4) C 56 s( 31.13%)p 1.82( 56.78%)d 0.39( 12.09%) 0.0000 -0.0180 0.5571 -0.0255 0.0093 0.2570 -0.0601 0.0100 0.2007 -0.0589 0.0111 0.6366 -0.2207 -0.1226 0.0415 -0.1951 0.0937 0.1621 -0.0282 0.0486 -0.0202 -0.1659 0.0023 808. (0.00023) RY*( 5) C 56 s( 0.12%)p47.62( 5.53%)d99.99( 94.35%) 0.0000 -0.0019 0.0304 0.0154 -0.0008 -0.0897 0.0711 0.0009 -0.0668 0.1328 0.0081 0.0430 0.1349 -0.5694 0.4154 -0.2862 0.1527 -0.4945 0.1193 -0.1041 0.0696 0.1959 -0.1692 809. (0.00015) RY*( 6) C 56 s( 0.24%)p34.26( 8.26%)d99.99( 91.50%) 0.0000 -0.0022 0.0030 0.0490 0.0120 0.1229 0.1118 0.0067 0.0246 0.1514 0.0067 -0.0150 0.1761 -0.2494 0.1216 0.3092 -0.3163 -0.2052 0.1274 0.1925 -0.0719 -0.6409 0.3619 810. (0.00013) RY*( 7) C 56 s( 2.09%)p12.28( 25.70%)d34.51( 72.21%) 0.0000 -0.0020 0.1284 0.0665 0.0126 0.0896 0.0338 -0.0192 -0.1024 0.2404 0.0063 0.0876 0.4138 0.3871 -0.2987 -0.2802 0.1867 -0.4176 -0.1971 0.3841 -0.0449 -0.0592 -0.0583 811. (0.00009) RY*( 8) C 56 s( 0.00%)p 1.00( 19.39%)d 4.16( 80.61%) 812. (0.00007) RY*( 9) C 56 s( 1.07%)p20.75( 22.28%)d71.38( 76.64%) 813. (0.00004) RY*(10) C 56 s( 1.32%)p12.66( 16.77%)d61.84( 81.91%) 814. (0.00003) RY*(11) C 56 s( 1.47%)p25.64( 37.72%)d41.35( 60.81%) 815. (0.00000) RY*(12) C 56 s( 0.23%)p 8.31( 1.93%)d99.99( 97.83%) 816. (0.00000) RY*(13) C 56 s( 96.79%)p 0.02( 2.27%)d 0.01( 0.95%) 817. (0.00001) RY*(14) C 56 s( 0.36%)p99.99( 55.31%)d99.99( 44.33%) 818. (0.00000) RY*(15) C 56 s( 0.00%)p 1.00( 1.05%)d94.61( 98.95%) 819. (0.00000) RY*(16) C 56 s( 1.19%)p 5.63( 6.69%)d77.60( 92.13%) 820. (0.00001) RY*(17) C 56 s( 0.40%)p99.99( 92.85%)d16.77( 6.75%) 821. (0.00001) RY*(18) C 56 s( 1.00%)p24.58( 24.65%)d74.15( 74.35%) 822. (0.00156) RY*( 1) H 57 s( 96.93%)p 0.03( 3.07%) -0.0038 0.9845 -0.0034 0.0277 0.0778 0.1545 823. (0.00021) RY*( 2) H 57 s( 89.35%)p 0.12( 10.65%) 0.0009 0.0542 0.9437 -0.0691 0.0128 -0.3187 824. (0.00013) RY*( 3) H 57 s( 5.53%)p17.09( 94.47%) -0.0011 -0.1004 0.2126 0.8637 0.1177 0.4300 825. (0.00012) RY*( 4) H 57 s( 5.30%)p17.87( 94.70%) 0.0023 -0.0537 0.2239 -0.3307 -0.5875 0.7018 826. (0.00002) RY*( 5) H 57 s( 2.92%)p33.28( 97.08%) 827. (0.00179) RY*( 1) H 58 s( 97.98%)p 0.02( 2.02%) -0.0027 0.9899 0.0010 0.0297 -0.0201 0.1374 828. (0.00017) RY*( 2) H 58 s( 75.38%)p 0.33( 24.62%) 0.0003 -0.0426 0.8671 0.4318 0.1021 0.2222 829. (0.00013) RY*( 3) H 58 s( 17.78%)p 4.63( 82.22%) 0.0005 0.0464 0.4191 -0.8504 0.2951 -0.1098 830. (0.00011) RY*( 4) H 58 s( 7.35%)p12.61( 92.65%) 0.0019 0.0950 0.2538 0.0337 -0.5672 -0.7770 831. (0.00003) RY*( 5) H 58 s( 1.54%)p63.81( 98.46%) 832. (0.00108) RY*( 1) H 59 s( 97.93%)p 0.02( 2.07%) -0.0025 0.9896 -0.0066 0.1220 0.0233 0.0728 833. (0.00024) RY*( 2) H 59 s( 70.20%)p 0.42( 29.80%) -0.0005 0.0487 0.8364 -0.0140 -0.2600 -0.4798 834. (0.00015) RY*( 3) H 59 s( 5.37%)p17.62( 94.63%) 0.0016 -0.0043 0.2317 -0.0677 0.9634 -0.1165 835. (0.00011) RY*( 4) H 59 s( 22.20%)p 3.50( 77.80%) 0.0045 -0.0257 0.4705 -0.2630 -0.0300 0.8414 836. (0.00005) RY*( 5) H 59 s( 4.33%)p22.12( 95.67%) 837. (0.00713) RY*( 1) C 60 s( 0.19%)p99.99( 95.49%)d22.61( 4.32%) 0.0000 0.0342 0.0271 -0.0031 0.0332 0.7988 -0.0105 0.0203 0.5239 -0.0109 0.0112 0.1998 0.0210 -0.0120 -0.1104 -0.0198 -0.1146 -0.0959 0.0489 -0.0236 -0.0620 0.0358 -0.0077 838. (0.00299) RY*( 2) C 60 s( 7.92%)p10.78( 85.37%)d 0.85( 6.71%) 0.0000 0.0142 0.2810 -0.0088 0.0223 -0.3994 -0.0218 -0.0092 0.7506 -0.0295 0.0121 -0.3581 0.0236 -0.1498 0.1682 -0.0391 0.0274 -0.0091 0.0066 0.0017 -0.0235 0.0984 -0.0610 839. (0.00254) RY*( 3) C 60 s( 3.41%)p26.43( 90.13%)d 1.90( 6.46%) 0.0000 0.0068 0.1838 -0.0162 0.0036 0.3904 -0.0595 0.0068 -0.2742 0.0005 0.0144 -0.8183 0.0159 -0.0745 -0.0084 0.0651 -0.0329 0.0405 -0.0833 0.0310 0.1644 0.0654 -0.1135 840. (0.00116) RY*( 4) C 60 s( 38.61%)p 0.25( 9.64%)d 1.34( 51.75%) 0.0000 0.0011 0.6211 -0.0207 0.0211 0.0723 -0.0210 0.0207 -0.1861 0.0018 -0.0075 0.2295 0.0493 -0.1750 0.1991 -0.5860 0.0608 0.0045 -0.1061 -0.2172 0.0870 -0.1420 -0.1181 841. (0.00062) RY*( 5) C 60 s( 26.47%)p 0.13( 3.45%)d 2.65( 70.08%) 0.0000 -0.0195 0.5135 -0.0248 -0.0003 -0.0856 -0.1517 -0.0019 -0.0209 -0.0522 -0.0072 0.0177 0.0257 0.6354 -0.2664 0.1566 -0.1654 -0.2935 0.0204 0.2554 -0.0592 -0.1057 0.0882 842. (0.00054) RY*( 6) C 60 s( 1.15%)p 0.88( 1.01%)d84.96( 97.84%) 0.0000 -0.0060 0.1045 -0.0235 0.0054 0.0382 0.0227 -0.0037 -0.0271 0.0292 0.0048 0.0804 -0.0054 0.1057 0.1795 -0.1724 -0.2007 0.4406 0.1556 0.3377 0.2209 0.5498 0.4261 843. (0.00042) RY*( 7) C 60 s( 15.67%)p 0.16( 2.46%)d 5.22( 81.87%) 0.0000 -0.0219 0.3862 -0.0840 0.0001 0.0461 0.0476 0.0156 -0.0277 -0.0168 0.0039 0.1076 -0.0857 -0.1288 -0.1246 0.5151 0.1858 0.5983 0.1109 -0.1898 -0.2578 -0.1153 0.0259 844. (0.00034) RY*( 8) C 60 s( 0.45%)p29.27( 13.26%)d99.99( 86.29%) 0.0000 -0.0150 0.0554 -0.0352 0.0072 0.0222 0.2382 -0.0094 0.0019 -0.1901 -0.0100 0.0537 -0.1901 -0.3599 -0.0470 -0.0178 -0.0082 0.0206 -0.0683 0.7655 0.0139 -0.3670 -0.0687 845. (0.00028) RY*( 9) C 60 s( 3.37%)p 7.48( 25.21%)d21.19( 71.42%) 0.0000 0.0239 0.1763 0.0451 0.0030 0.0171 -0.0691 0.0102 -0.1767 -0.3820 0.0001 0.1127 -0.2389 -0.3033 0.1792 0.2601 0.0913 -0.4738 0.2355 -0.0175 -0.1352 0.4642 -0.0108 846. (0.00015) RY*(10) C 60 s( 0.42%)p99.99( 62.58%)d88.50( 37.00%) 0.0000 0.0004 0.0628 0.0154 0.0027 -0.0173 -0.5527 -0.0032 -0.0174 0.4101 -0.0097 0.2144 0.3248 -0.2518 0.1128 0.3178 -0.0476 -0.0377 -0.1339 0.2269 0.2466 0.0665 -0.2336 847. (0.00008) RY*(11) C 60 s( 0.52%)p10.42( 5.42%)d99.99( 94.05%) 848. (0.00006) RY*(12) C 60 s( 0.35%)p30.64( 10.77%)d99.99( 88.88%) 849. (0.00004) RY*(13) C 60 s( 1.51%)p17.71( 26.67%)d47.70( 71.82%) 850. (0.00004) RY*(14) C 60 s( 1.83%)p34.46( 62.99%)d19.25( 35.18%) 851. (0.00004) RY*(15) C 60 s( 0.31%)p43.99( 13.46%)d99.99( 86.23%) 852. (0.00002) RY*(16) C 60 s( 1.71%)p 4.76( 8.14%)d52.71( 90.15%) 853. (0.00001) RY*(17) C 60 s( 95.60%)p 0.01( 1.24%)d 0.03( 3.15%) 854. (0.00001) RY*(18) C 60 s( 0.75%)p99.99( 82.82%)d21.94( 16.43%) 855. (0.00757) RY*( 1) C 61 s( 0.14%)p99.99( 92.83%)d49.83( 7.03%) 0.0000 -0.0067 0.0370 0.0006 0.0082 -0.0866 0.0225 -0.0189 -0.8767 0.0157 -0.0205 -0.3880 0.0101 0.0163 -0.0446 -0.0056 0.0194 0.0800 0.0772 0.0222 -0.2032 -0.0161 0.1149 856. (0.00484) RY*( 2) C 61 s( 1.68%)p56.59( 94.79%)d 2.11( 3.53%) 0.0000 -0.0013 0.1294 -0.0028 0.0049 -0.6500 -0.0264 0.0108 -0.2455 -0.0014 0.0083 0.6812 -0.0179 -0.0376 -0.1152 -0.0079 -0.0769 0.0021 -0.0087 -0.0026 0.0841 0.0753 0.0429 857. (0.00381) RY*( 3) C 61 s( 0.03%)p99.99( 94.45%)d99.99( 5.52%) 0.0000 0.0032 0.0142 0.0074 0.0069 -0.7067 -0.0233 0.0001 0.3312 -0.0294 0.0007 -0.5778 -0.0084 0.0022 -0.1006 -0.0667 -0.1381 0.0113 -0.0086 -0.1062 -0.0665 -0.0187 -0.0730 858. (0.00191) RY*( 4) C 61 s( 90.75%)p 0.03( 2.71%)d 0.07( 6.55%) 0.0000 -0.0087 0.9526 -0.0054 -0.0074 0.0815 -0.0200 0.0158 0.0628 -0.0848 0.0051 -0.0644 -0.0665 -0.0826 0.0735 -0.0145 0.0749 0.1751 -0.1048 0.0201 0.0112 -0.0686 0.0229 859. (0.00065) RY*( 5) C 61 s( 0.06%)p99.99( 9.67%)d99.99( 90.27%) 0.0000 -0.0002 0.0229 -0.0064 0.0024 -0.1149 -0.2190 0.0027 0.1211 0.0845 0.0008 0.0727 0.0918 0.0425 0.2968 -0.1793 0.1618 -0.2363 0.2316 0.5673 -0.4864 -0.2335 0.1791 860. (0.00047) RY*( 6) C 61 s( 0.07%)p11.88( 0.86%)d99.99( 99.07%) 0.0000 -0.0013 0.0256 0.0080 -0.0021 0.0394 0.0305 0.0058 -0.0464 -0.0233 -0.0072 0.0144 -0.0558 0.4510 0.3689 -0.6515 -0.3613 -0.0159 -0.0413 -0.1745 0.1551 0.0749 0.1846 861. (0.00043) RY*( 7) C 61 s( 0.73%)p33.87( 24.85%)d99.99( 74.41%) 0.0000 -0.0065 0.0676 -0.0522 -0.0077 0.1141 0.4504 0.0024 0.0922 0.1280 0.0015 0.0506 0.0716 0.2192 -0.5813 -0.0372 -0.4104 0.1007 -0.0137 0.2874 -0.1921 -0.1849 0.1562 862. (0.00028) RY*( 8) C 61 s( 0.47%)p11.00( 5.19%)d99.99( 94.34%) 0.0000 0.0065 0.0574 0.0371 -0.0026 0.0269 0.1847 -0.0100 0.0384 0.0337 0.0050 -0.0037 -0.1194 -0.0337 0.0670 -0.0391 -0.0755 0.0520 0.0877 0.2132 -0.3051 0.8435 -0.2649 863. (0.00025) RY*( 9) C 61 s( 1.43%)p 9.69( 13.87%)d59.19( 84.70%) 0.0000 0.0182 0.1162 0.0219 -0.0134 0.0468 0.3555 -0.0044 0.0191 0.0130 -0.0063 0.0103 0.0962 -0.4506 -0.0642 -0.2148 0.0108 -0.5321 0.3612 -0.3729 -0.0813 0.0199 0.1839 864. (0.00013) RY*(10) C 61 s( 0.94%)p13.75( 12.94%)d91.49( 86.12%) 0.0000 -0.0024 -0.0422 0.0873 0.0113 -0.0414 0.2388 -0.0005 0.1068 -0.1296 -0.0055 0.1513 -0.1395 0.2984 0.1806 0.2313 0.1733 0.3380 0.2043 -0.4667 -0.5067 -0.1220 0.1025 865. (0.00010) RY*(11) C 61 s( 0.53%)p16.47( 8.68%)d99.99( 90.79%) 0.0000 0.0046 0.0461 0.0559 0.0052 -0.0044 -0.2081 -0.0061 0.1061 -0.0379 0.0054 -0.0795 0.1563 0.2836 -0.2890 0.0778 0.3207 0.0286 0.2538 0.0112 0.2292 0.3705 0.6163 866. (0.00009) RY*(12) C 61 s( 5.21%)p 0.18( 0.94%)d18.00( 93.85%) 867. (0.00006) RY*(13) C 61 s( 1.61%)p34.09( 54.91%)d26.99( 43.48%) 868. (0.00003) RY*(14) C 61 s( 0.35%)p99.99( 83.10%)d47.33( 16.55%) 869. (0.00004) RY*(15) C 61 s( 0.11%)p22.56( 2.50%)d99.99( 97.38%) 870. (0.00001) RY*(16) C 61 s( 0.04%)p99.99( 96.37%)d99.73( 3.60%) 871. (0.00001) RY*(17) C 61 s( 95.66%)p 0.01( 0.66%)d 0.04( 3.68%) 872. (0.00001) RY*(18) C 61 s( 0.24%)p 3.40( 0.83%)d99.99( 98.93%) 873. (0.00542) RY*( 1) C 62 s( 0.72%)p99.99( 92.89%)d 8.89( 6.39%) 0.0000 -0.0212 0.0809 -0.0138 -0.0213 -0.7805 -0.0024 0.0166 0.4250 -0.0094 0.0164 0.3713 -0.0117 0.0045 0.1635 -0.0074 0.1357 -0.0411 0.0706 -0.0141 -0.1041 0.0266 0.0161 874. (0.00188) RY*( 2) C 62 s( 5.66%)p15.04( 85.09%)d 1.63( 9.25%) 0.0000 0.0157 0.2373 0.0010 -0.0177 0.5080 0.0083 -0.0101 0.4824 0.0978 -0.0109 0.5901 0.0413 0.0547 -0.1267 0.1282 -0.1000 0.1932 -0.0576 -0.0639 0.0003 0.0146 0.0459 875. (0.00102) RY*( 3) C 62 s( 4.56%)p17.54( 80.03%)d 3.38( 15.41%) 0.0000 -0.0091 0.2134 -0.0033 -0.0006 -0.0818 -0.0069 0.0117 -0.6921 -0.0132 0.0035 0.5503 -0.1063 -0.2623 0.0928 0.2334 -0.0263 -0.0037 0.0071 0.0350 0.0084 -0.1027 0.0981 876. (0.00071) RY*( 4) C 62 s( 69.01%)p 0.17( 11.60%)d 0.28( 19.39%) 0.0000 -0.0113 0.8296 -0.0404 -0.0110 0.0257 -0.0616 0.0146 0.0317 -0.1537 0.0098 -0.2772 -0.0982 -0.0292 0.0707 -0.2000 0.1144 0.1008 -0.0311 0.2699 -0.2011 -0.0789 0.0658 877. (0.00046) RY*( 5) C 62 s( 0.29%)p 5.18( 1.50%)d99.99( 98.21%) 0.0000 0.0015 0.0520 -0.0139 -0.0003 0.0402 0.0081 -0.0056 -0.0460 0.0324 0.0080 0.1003 -0.0021 0.1812 0.1002 -0.3593 -0.1510 -0.2609 -0.0889 -0.4336 -0.2024 -0.6423 -0.2642 878. (0.00047) RY*( 6) C 62 s( 2.83%)p 4.53( 12.83%)d29.76( 84.34%) 0.0000 -0.0164 0.1671 0.0124 -0.0073 -0.2797 -0.1177 0.0131 -0.1327 -0.0614 0.0113 -0.1116 -0.0449 0.4736 -0.3001 0.2751 -0.2378 0.4620 -0.2494 -0.2797 0.1966 -0.0307 -0.0569 879. (0.00028) RY*( 7) C 62 s( 7.35%)p 3.29( 24.22%)d 9.31( 68.43%) 0.0000 0.0049 0.2687 -0.0361 0.0009 -0.0132 0.3207 0.0088 -0.0235 0.2839 0.0057 -0.0796 0.2272 -0.2406 0.2718 -0.1185 0.1471 0.0277 -0.1960 -0.4179 0.4454 0.2674 -0.1822 880. (0.00016) RY*( 8) C 62 s( 3.91%)p 7.55( 29.53%)d17.03( 66.57%) 0.0000 0.0251 0.1936 0.0313 -0.0005 0.0269 -0.2667 -0.0007 0.0510 -0.3949 0.0006 0.0476 -0.2501 -0.0103 -0.2116 0.0163 -0.1520 -0.5453 0.1780 -0.2231 0.2766 0.3266 -0.1884 881. (0.00013) RY*( 9) C 62 s( 7.13%)p 1.97( 14.05%)d11.05( 78.82%) 0.0000 -0.0056 0.0032 0.2670 0.0152 -0.1068 0.3484 0.0124 -0.0620 -0.0499 0.0106 0.0211 -0.0205 -0.2994 -0.4580 -0.3580 -0.2667 0.1779 0.1064 -0.2298 -0.3526 0.2343 0.1203 882. (0.00007) RY*(10) C 62 s( 0.98%)p14.64( 14.32%)d86.58( 84.70%) 883. (0.00003) RY*(11) C 62 s( 4.35%)p15.55( 67.69%)d 6.42( 27.96%) 884. (0.00003) RY*(12) C 62 s( 2.31%)p 5.46( 12.64%)d36.77( 85.05%) 885. (0.00003) RY*(13) C 62 s( 1.21%)p 3.33( 4.04%)d78.18( 94.75%) 886. (0.00000) RY*(14) C 62 s( 0.15%)p 9.00( 1.32%)d99.99( 98.54%) 887. (0.00001) RY*(15) C 62 s( 3.32%)p 9.80( 32.53%)d19.32( 64.15%) 888. (0.00000) RY*(16) C 62 s( 1.67%)p57.94( 96.90%)d 0.85( 1.43%) 889. (0.00000) RY*(17) C 62 s( 0.99%)p 7.35( 7.25%)d93.09( 91.76%) 890. (0.00001) RY*(18) C 62 s( 83.69%)p 0.14( 11.68%)d 0.06( 4.63%) 891. (0.00300) RY*( 1) H 63 s( 99.35%)p 0.01( 0.65%) -0.0029 0.9967 -0.0005 0.0300 -0.0549 -0.0510 892. (0.00029) RY*( 2) H 63 s( 37.77%)p 1.65( 62.23%) 0.0022 0.0150 0.6144 -0.1947 -0.4281 0.6333 893. (0.00027) RY*( 3) H 63 s( 49.30%)p 1.03( 50.70%) 0.0027 0.0074 0.7021 -0.3013 0.4185 -0.4909 894. (0.00007) RY*( 4) H 63 s( 3.66%)p26.29( 96.34%) 895. (0.00004) RY*( 5) H 63 s( 9.94%)p 9.06( 90.06%) 896. (0.00548) RY*( 1) C 64 s( 0.59%)p99.99( 89.24%)d17.36( 10.17%) 0.0000 -0.0267 0.0607 -0.0382 -0.0314 0.8109 0.0124 -0.0164 0.4071 0.0050 -0.0110 0.2598 0.0065 0.0309 -0.2062 0.0263 -0.1486 -0.1110 0.1117 -0.0199 -0.0876 0.0487 0.0144 897. (0.00189) RY*( 2) C 64 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0002 0.0057 -0.0016 0.0211 0.4999 -0.1035 -0.0275 -0.6787 0.1346 -0.0200 -0.4970 0.1007 -0.0001 -0.0040 -0.0123 -0.0133 -0.0080 -0.0081 0.0231 0.0285 0.0001 0.0059 898. (0.00114) RY*( 3) C 64 s( 0.08%)p99.99( 85.54%)d99.99( 14.38%) 0.0000 0.0006 0.0279 0.0001 0.0000 0.0166 0.0109 0.0008 -0.5306 -0.0790 -0.0006 0.7448 0.1118 0.1933 -0.0680 -0.2548 0.0713 -0.0631 0.0330 -0.0886 0.0413 -0.1137 0.0651 899. (0.00072) RY*( 4) C 64 s( 54.92%)p 0.07( 4.02%)d 0.75( 41.06%) 0.0000 -0.0014 0.7411 -0.0017 -0.0070 -0.1647 0.0534 -0.0023 -0.0601 0.0244 -0.0038 -0.0730 0.0260 0.3598 -0.2763 0.2829 -0.1920 -0.1167 0.0669 0.1864 -0.1548 -0.0922 0.0500 900. (0.00045) RY*( 5) C 64 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 0.0000 -0.0001 0.0030 0.0012 0.0007 -0.0136 0.0135 -0.0046 0.0310 0.0026 0.0070 -0.0234 -0.0150 0.2993 0.1465 -0.3400 -0.1994 0.2100 0.1276 0.3690 0.1655 0.6285 0.3354 901. (0.00023) RY*( 6) C 64 s( 18.58%)p 0.24( 4.37%)d 4.15( 77.05%) 0.0000 -0.0207 0.4063 -0.1423 -0.0237 0.0675 -0.1613 -0.0121 0.0294 -0.0721 -0.0081 0.0292 -0.0740 -0.4013 -0.0274 -0.3202 -0.0233 0.6272 -0.2152 -0.0204 -0.1008 -0.1861 0.1443 902. (0.00018) RY*( 7) C 64 s( 0.01%)p 1.00( 12.60%)d 6.94( 87.40%) 0.0000 0.0001 0.0076 -0.0003 -0.0010 0.0242 0.1888 0.0010 -0.0325 -0.2281 0.0009 -0.0265 -0.1896 0.0574 -0.3332 0.0380 -0.2561 0.0736 -0.3900 -0.1104 0.6756 0.0586 -0.2510 903. (0.00008) RY*( 8) C 64 s( 23.29%)p 0.01( 0.18%)d 3.29( 76.53%) 904. (0.00006) RY*( 9) C 64 s( 0.01%)p 1.00( 53.18%)d 0.88( 46.82%) 905. (0.00003) RY*(10) C 64 s( 0.04%)p99.99( 29.19%)d99.99( 70.77%) 906. (0.00003) RY*(11) C 64 s( 9.06%)p 5.05( 45.78%)d 4.99( 45.17%) 907. (0.00003) RY*(12) C 64 s( 6.62%)p 4.09( 27.09%)d10.02( 66.30%) 908. (0.00001) RY*(13) C 64 s( 3.08%)p 6.38( 19.64%)d25.09( 77.28%) 909. (0.00000) RY*(14) C 64 s( 0.74%)p 5.93( 4.36%)d99.99( 94.91%) 910. (0.00000) RY*(15) C 64 s( 81.36%)p 0.20( 16.40%)d 0.03( 2.24%) 911. (0.00001) RY*(16) C 64 s( 0.00%)p 1.00( 95.98%)d 0.04( 4.02%) 912. (0.00000) RY*(17) C 64 s( 0.77%)p13.31( 10.20%)d99.99( 89.03%) 913. (0.00001) RY*(18) C 64 s( 1.02%)p 2.26( 2.30%)d95.05( 96.68%) 914. (0.00544) RY*( 1) C 65 s( 0.79%)p99.99( 93.17%)d 7.70( 6.04%) 0.0000 -0.0203 0.0851 -0.0143 0.0099 0.1547 -0.0114 -0.0251 -0.7753 0.0034 -0.0168 -0.5528 0.0025 -0.0141 0.0235 0.0039 0.0125 -0.0485 -0.0934 -0.0163 0.2058 0.0221 -0.0731 915. (0.00188) RY*( 2) C 65 s( 5.36%)p15.97( 85.53%)d 1.70( 9.12%) 0.0000 0.0164 0.2308 0.0054 -0.0214 0.9095 0.1019 -0.0070 0.0710 -0.0212 -0.0045 0.1065 -0.0178 -0.0721 -0.0798 -0.0028 -0.0362 0.0147 0.0161 0.1998 -0.1475 -0.1045 0.0723 916. (0.00110) RY*( 3) C 65 s( 0.19%)p99.99( 86.93%)d66.54( 12.87%) 0.0000 -0.0015 0.0439 0.0022 0.0043 -0.0558 0.0219 0.0005 -0.5390 0.0880 -0.0019 0.7511 -0.0573 -0.0317 -0.0023 -0.0113 0.0232 0.1242 -0.0504 0.1298 -0.0387 0.2867 -0.0924 917. (0.00075) RY*( 4) C 65 s( 73.70%)p 0.10( 7.01%)d 0.26( 19.29%) 0.0000 -0.0110 0.8572 -0.0460 0.0112 -0.1331 -0.1926 -0.0145 0.1139 0.0200 -0.0129 0.0199 0.0314 0.0807 -0.0125 0.0024 -0.0742 0.2654 -0.2056 -0.1954 0.1724 -0.0076 -0.0089 918. (0.00048) RY*( 5) C 65 s( 0.01%)p71.33( 0.81%)d99.99( 99.18%) 0.0000 0.0006 0.0100 -0.0036 0.0007 0.0125 0.0783 0.0027 -0.0234 0.0049 -0.0059 -0.0045 -0.0347 0.4694 0.2511 -0.7813 -0.2934 -0.0605 0.0236 0.0545 -0.0648 0.0052 0.0230 919. (0.00043) RY*( 6) C 65 s( 6.63%)p 2.11( 13.96%)d11.98( 79.41%) 0.0000 -0.0151 0.2569 0.0076 0.0133 -0.3000 -0.1535 -0.0133 -0.1279 -0.0395 -0.0095 -0.0872 -0.0075 -0.1047 -0.0003 0.0059 0.0418 -0.1121 0.1494 0.6528 -0.4298 -0.3267 0.1698 920. (0.00026) RY*( 7) C 65 s( 5.44%)p 4.72( 25.68%)d12.67( 68.88%) 0.0000 0.0052 0.2300 -0.0384 0.0083 -0.0584 0.4848 -0.0028 0.0464 0.1034 0.0001 -0.0014 0.0739 -0.4367 0.4482 -0.2228 0.4305 -0.2076 0.0748 -0.1047 0.0026 0.0465 -0.0206 921. (0.00016) RY*( 8) C 65 s( 2.95%)p 8.79( 25.97%)d24.07( 71.08%) 0.0000 0.0252 0.1521 0.0759 0.0014 0.0822 -0.4966 0.0028 -0.0167 0.0469 0.0018 0.0026 0.0614 -0.0836 -0.0378 -0.0502 -0.0258 -0.5144 0.4267 -0.2786 -0.2072 0.3595 -0.0523 922. (0.00013) RY*( 9) C 65 s( 6.97%)p 2.28( 15.89%)d11.07( 77.14%) 0.0000 -0.0100 -0.0110 0.2635 0.0205 -0.0948 0.1889 0.0035 -0.0988 0.2587 0.0055 -0.0028 0.1927 -0.4159 -0.5059 -0.2917 -0.3144 0.1003 0.0158 -0.2521 -0.1294 -0.1685 0.1988 923. (0.00007) RY*(10) C 65 s( 1.16%)p13.24( 15.39%)d71.79( 83.45%) 924. (0.00003) RY*(11) C 65 s( 0.51%)p10.24( 5.18%)d99.99( 94.32%) 925. (0.00003) RY*(12) C 65 s( 2.18%)p 4.61( 10.04%)d40.36( 87.79%) 926. (0.00003) RY*(13) C 65 s( 5.82%)p11.88( 69.14%)d 4.30( 25.04%) 927. (0.00000) RY*(14) C 65 s( 1.00%)p 7.86( 7.86%)d91.08( 91.14%) 928. (0.00000) RY*(15) C 65 s( 7.86%)p10.94( 86.01%)d 0.78( 6.14%) 929. (0.00001) RY*(16) C 65 s( 2.75%)p11.27( 31.01%)d24.08( 66.24%) 930. (0.00001) RY*(17) C 65 s( 76.81%)p 0.26( 19.99%)d 0.04( 3.20%) 931. (0.00000) RY*(18) C 65 s( 0.02%)p33.39( 0.54%)d99.99( 99.44%) 932. (0.00298) RY*( 1) H 66 s( 99.24%)p 0.01( 0.76%) -0.0028 0.9962 -0.0007 -0.0506 0.0577 0.0409 933. (0.00026) RY*( 2) H 66 s( 85.60%)p 0.17( 14.40%) 0.0032 0.0172 0.9251 -0.1011 -0.3655 -0.0134 934. (0.00027) RY*( 3) H 66 s( 3.05%)p31.82( 96.95%) 0.0007 0.0023 0.1745 -0.0792 0.4949 -0.8476 935. (0.00007) RY*( 4) H 66 s( 3.74%)p25.73( 96.26%) 936. (0.00004) RY*( 5) H 66 s( 8.39%)p10.92( 91.61%) 937. (0.00703) RY*( 1) C 67 s( 0.40%)p99.99( 92.10%)d18.51( 7.49%) 0.0000 -0.0083 0.0628 0.0061 -0.0208 -0.8529 0.0295 0.0198 0.1713 0.0121 0.0055 0.4029 0.0072 -0.0222 -0.1980 -0.0060 -0.0924 0.0610 -0.0893 0.0263 0.0998 -0.0642 0.0135 938. (0.00439) RY*( 2) C 67 s( 0.02%)p99.99( 94.99%)d99.99( 4.99%) 0.0000 0.0035 0.0120 -0.0049 -0.0093 0.2082 0.0238 0.0002 0.9515 0.0130 0.0016 0.0148 0.0164 0.0771 0.0896 0.0302 -0.0219 0.0309 -0.0819 0.0306 0.1576 0.0146 -0.0291 939. (0.00408) RY*( 3) C 67 s( 9.68%)p 8.93( 86.49%)d 0.40( 3.83%) 0.0000 0.0021 0.3111 0.0052 0.0098 -0.3464 -0.0318 -0.0041 0.0999 -0.0074 0.0128 -0.8563 0.0194 -0.0038 -0.0169 -0.0832 -0.1493 0.0070 0.0253 -0.0067 -0.0496 -0.0366 0.0653 940. (0.00197) RY*( 4) C 67 s( 84.02%)p 0.12( 9.90%)d 0.07( 6.08%) 0.0000 -0.0092 0.9165 -0.0110 0.0110 0.1699 -0.0830 -0.0047 -0.0614 0.0360 -0.0177 0.2374 0.0369 -0.0464 0.0262 -0.0175 0.1439 0.1636 -0.0876 0.0333 0.0144 -0.0200 0.0277 941. (0.00070) RY*( 5) C 67 s( 0.05%)p99.99( 8.39%)d99.99( 91.57%) 0.0000 -0.0003 -0.0125 0.0173 -0.0033 -0.0531 0.0198 0.0013 0.1365 0.1999 -0.0045 0.0787 0.1259 -0.4056 0.1326 -0.2249 0.1409 -0.1904 0.3587 0.4764 -0.4292 0.0720 0.2861 942. (0.00052) RY*( 6) C 67 s( 0.22%)p29.76( 6.63%)d99.99( 93.15%) 0.0000 -0.0026 0.0471 0.0015 -0.0013 0.0573 0.1319 -0.0078 0.0637 0.1694 0.0042 0.0675 0.0905 0.1712 -0.0930 -0.2808 -0.0750 -0.2812 -0.0900 -0.2421 -0.4361 -0.6338 -0.2674 943. (0.00043) RY*( 7) C 67 s( 0.31%)p54.34( 17.06%)d99.99( 82.63%) 0.0000 0.0038 -0.0051 0.0557 0.0004 -0.1328 -0.3317 0.0018 -0.0159 -0.1375 0.0082 0.0047 -0.1539 -0.4001 0.5715 -0.1631 0.1278 -0.3139 -0.1539 -0.1176 0.2236 -0.0884 -0.3206 944. (0.00030) RY*( 8) C 67 s( 0.23%)p38.61( 8.92%)d99.99( 90.85%) 0.0000 0.0000 0.0476 0.0067 -0.0022 0.0684 0.1256 -0.0074 -0.0038 0.2612 0.0042 0.0200 0.0094 -0.4752 0.0614 0.6046 -0.4197 -0.0431 0.0901 -0.2027 0.0525 -0.2556 0.1342 945. (0.00024) RY*( 9) C 67 s( 1.35%)p 8.63( 11.62%)d64.65( 87.04%) 0.0000 0.0205 0.0995 0.0561 -0.0147 0.0779 0.2094 -0.0046 0.0109 0.1555 -0.0044 0.0270 0.2024 -0.2255 -0.3376 -0.3373 -0.1371 -0.3876 0.0981 -0.3633 0.2401 0.4616 -0.1022 946. (0.00012) RY*(10) C 67 s( 1.83%)p 2.63( 4.79%)d51.16( 93.38%) 0.0000 0.0110 0.0777 0.1100 0.0078 0.0238 -0.1547 0.0054 0.0042 -0.1369 0.0107 -0.0660 0.0103 0.0988 -0.3952 0.3729 0.2889 -0.5938 0.0627 0.3246 0.2198 -0.1820 -0.0454 947. (0.00012) RY*(11) C 67 s( 1.11%)p 6.33( 7.02%)d82.87( 91.87%) 0.0000 -0.0087 -0.0736 0.0747 -0.0013 0.1638 -0.0004 0.0095 -0.1170 0.1567 0.0024 -0.0339 0.0622 -0.1629 -0.1591 -0.3319 -0.3742 0.1449 -0.3207 0.5412 0.3725 -0.2381 -0.0670 948. (0.00007) RY*(12) C 67 s( 1.94%)p 7.17( 13.87%)d43.51( 84.20%) 949. (0.00006) RY*(13) C 67 s( 0.61%)p28.11( 17.29%)d99.99( 82.10%) 950. (0.00004) RY*(14) C 67 s( 1.61%)p24.96( 40.16%)d36.20( 58.23%) 951. (0.00003) RY*(15) C 67 s( 2.05%)p41.90( 85.85%)d 5.90( 12.10%) 952. (0.00001) RY*(16) C 67 s( 94.50%)p 0.01( 0.96%)d 0.05( 4.54%) 953. (0.00001) RY*(17) C 67 s( 0.11%)p 2.46( 0.28%)d99.99( 99.61%) 954. (0.00001) RY*(18) C 67 s( 0.03%)p99.99( 93.82%)d99.99( 6.16%) 955. (0.00612) RY*( 1) C 68 s( 2.65%)p35.46( 93.99%)d 1.27( 3.36%) 0.0000 -0.0019 0.1627 -0.0062 0.0311 0.9664 -0.0498 0.0047 0.0026 0.0105 -0.0001 -0.0471 -0.0078 -0.0838 0.0060 -0.0770 -0.0202 -0.0686 0.0500 -0.0663 0.0652 0.0577 -0.0321 956. (0.00226) RY*( 2) C 68 s( 0.12%)p99.99( 93.72%)d50.16( 6.16%) 0.0000 -0.0015 0.0347 0.0044 -0.0008 0.0332 -0.0079 0.0048 -0.5982 -0.0894 -0.0075 0.7500 0.0877 -0.1606 -0.0081 0.1266 -0.0203 0.0163 -0.0099 -0.0579 0.0166 -0.1235 -0.0075 957. (0.00174) RY*( 3) C 68 s( 1.18%)p74.43( 87.94%)d 9.21( 10.88%) 0.0000 -0.0186 0.1068 0.0078 0.0124 0.0009 -0.0769 0.0033 0.7313 -0.0440 0.0005 0.5797 -0.0225 -0.0490 0.0474 -0.0533 0.0994 0.2160 -0.0894 -0.1465 -0.0139 0.1227 -0.0046 958. (0.00067) RY*( 4) C 68 s( 5.91%)p 2.60( 15.38%)d13.32( 78.71%) 0.0000 -0.0034 0.2425 0.0161 0.0098 -0.1391 -0.2836 -0.0061 0.0874 0.1936 -0.0039 0.0696 0.0623 -0.0109 -0.4605 -0.0242 -0.5020 -0.2954 0.3126 -0.0887 0.3246 0.0845 -0.1304 959. (0.00055) RY*( 5) C 68 s( 70.94%)p 0.16( 11.09%)d 0.25( 17.98%) 0.0000 0.0026 0.8419 -0.0224 0.0121 -0.1323 -0.0354 0.0067 -0.1306 -0.1390 0.0099 -0.1718 -0.1610 -0.0060 0.0455 -0.0503 0.0244 0.2339 -0.2508 -0.1963 0.0169 -0.1300 0.0344 960. (0.00041) RY*( 6) C 68 s( 2.26%)p 4.60( 10.37%)d38.72( 87.37%) 0.0000 0.0011 0.1500 0.0076 0.0013 -0.0173 0.0274 0.0112 -0.1092 -0.2293 -0.0088 0.0164 0.1942 0.1000 -0.0110 -0.0284 -0.1139 0.1063 -0.0524 0.3449 -0.2695 0.6762 -0.4323 961. (0.00027) RY*( 7) C 68 s( 0.56%)p24.19( 13.62%)d99.99( 85.81%) 0.0000 0.0004 0.0750 0.0030 -0.0029 0.0093 0.0387 0.0020 -0.0326 -0.2504 -0.0112 0.0605 0.2590 0.2680 -0.3749 -0.2900 0.3914 -0.0712 -0.0453 0.2755 0.3414 0.1105 0.4435 962. (0.00023) RY*( 8) C 68 s( 3.89%)p11.43( 44.47%)d13.27( 51.64%) 0.0000 -0.0042 0.1971 -0.0081 -0.0065 0.0256 -0.1290 0.0010 0.0581 0.2361 -0.0013 0.0094 0.6068 0.2659 0.1911 -0.0123 0.0694 0.2026 0.3710 0.1735 -0.2018 -0.3813 -0.0961 963. (0.00021) RY*( 9) C 68 s( 2.85%)p 2.06( 5.88%)d31.99( 91.27%) 0.0000 -0.0037 0.1546 0.0679 -0.0058 0.0181 -0.0254 -0.0204 0.1552 0.1195 -0.0079 0.0684 -0.1194 -0.2610 -0.0112 0.1358 0.0288 -0.2894 -0.3190 0.7171 0.0491 -0.3129 -0.1585 964. (0.00016) RY*(10) C 68 s( 0.92%)p15.91( 14.56%)d92.38( 84.53%) 0.0000 0.0012 0.0792 -0.0537 0.0005 -0.0131 -0.0583 0.0018 -0.0529 0.3531 0.0132 -0.0828 -0.0864 -0.4579 -0.2356 0.3072 0.2550 0.3995 0.2981 0.1666 -0.0487 0.2682 0.2650 965. (0.00013) RY*(11) C 68 s( 0.50%)p99.99( 51.51%)d96.17( 47.99%) 0.0000 -0.0005 0.0659 -0.0256 -0.0031 -0.0038 0.0708 0.0084 -0.1363 0.5558 -0.0102 0.1860 -0.3845 0.3644 0.2980 -0.3642 -0.1130 0.0590 0.0273 0.2047 0.0803 0.1908 0.1547 966. (0.00011) RY*(12) C 68 s( 0.47%)p25.78( 12.02%)d99.99( 87.51%) 0.0000 0.0002 0.0458 0.0506 -0.0061 0.0021 -0.3306 -0.0068 -0.0199 -0.0122 -0.0030 -0.0034 -0.1012 0.3584 0.2798 0.5911 0.3260 -0.1516 0.0468 -0.0464 0.3726 0.1726 -0.1297 967. (0.00005) RY*(13) C 68 s( 4.90%)p 9.79( 47.92%)d 9.64( 47.18%) 968. (0.00005) RY*(14) C 68 s( 11.49%)p 2.01( 23.11%)d 5.69( 65.39%) 969. (0.00001) RY*(15) C 68 s( 1.16%)p10.72( 12.39%)d74.79( 86.46%) 970. (0.00001) RY*(16) C 68 s( 0.14%)p36.55( 5.08%)d99.99( 94.78%) 971. (0.00002) RY*(17) C 68 s( 3.74%)p12.28( 45.89%)d13.48( 50.37%) 972. (0.00000) RY*(18) C 68 s( 86.33%)p 0.13( 11.29%)d 0.03( 2.38%) 973. (0.00901) RY*( 1) H 69 s( 99.95%)p 0.00( 0.05%) 0.0009 0.9997 -0.0001 0.0013 0.0145 0.0182 974. (0.00029) RY*( 2) H 69 s( 83.74%)p 0.19( 16.26%) -0.0048 -0.0021 0.9151 -0.3360 0.2207 -0.0315 975. (0.00020) RY*( 3) H 69 s( 1.64%)p60.04( 98.36%) -0.0010 -0.0081 0.1277 -0.0635 -0.5049 0.8513 976. (0.00016) RY*( 4) H 69 s( 11.26%)p 7.88( 88.74%) 0.0030 0.0168 0.3351 0.5064 -0.6778 -0.4143 977. (0.00008) RY*( 5) H 69 s( 3.43%)p28.14( 96.57%) 978. (0.00288) RY*( 1) C 70 s( 2.77%)p32.09( 88.76%)d 3.06( 8.47%) 0.0000 -0.0025 0.1663 0.0042 -0.0149 0.5122 0.0090 0.0068 0.0737 -0.0131 0.0099 -0.7868 0.0136 0.0717 0.0461 0.0126 -0.0313 -0.2074 -0.0380 -0.1100 0.0138 0.1381 0.0216 979. (0.00197) RY*( 2) C 70 s( 5.32%)p16.34( 86.96%)d 1.45( 7.72%) 0.0000 0.0091 0.2305 0.0046 -0.0054 0.4528 0.0300 -0.0067 0.6897 -0.0087 -0.0097 0.4331 0.0157 -0.0591 0.0536 -0.0397 -0.1115 0.0021 0.0451 -0.2221 -0.0692 -0.0245 -0.0006 980. (0.00058) RY*( 3) C 70 s( 38.94%)p 1.47( 57.09%)d 0.10( 3.98%) 0.0000 0.0124 0.6230 -0.0337 -0.0026 -0.5985 -0.1196 0.0136 0.3629 0.0743 -0.0099 -0.2436 -0.0389 -0.0440 -0.0542 0.1102 0.0039 0.0190 -0.0506 -0.0060 0.1171 -0.0682 0.0376 981. (0.00027) RY*( 4) C 70 s( 6.72%)p 2.45( 16.42%)d11.44( 76.86%) 0.0000 -0.0049 0.2581 -0.0232 -0.0010 0.0994 -0.2068 0.0028 -0.1950 0.1049 0.0035 0.2023 -0.1470 -0.1951 0.0906 0.3615 -0.1641 -0.3968 0.2098 0.3156 -0.0344 0.3855 -0.3374 982. (0.00018) RY*( 5) C 70 s( 0.18%)p71.85( 13.05%)d99.99( 86.76%) 0.0000 -0.0009 0.0418 -0.0084 0.0072 0.1372 -0.2269 0.0181 -0.0717 0.0692 0.0150 0.0975 -0.2005 0.2143 -0.1721 0.1002 0.0652 -0.4698 0.1158 0.1390 0.1231 -0.6071 0.3751 983. (0.00015) RY*( 6) C 70 s( 0.72%)p23.24( 16.82%)d99.99( 82.46%) 0.0000 -0.0003 0.0539 0.0658 -0.0018 -0.1546 0.2505 -0.0097 0.0210 -0.2333 0.0126 0.0885 0.1363 0.6113 -0.3659 -0.1571 -0.0905 -0.2995 0.2638 -0.1494 0.0838 0.2655 -0.1580 984. (0.00011) RY*( 7) C 70 s( 23.42%)p 1.77( 41.56%)d 1.50( 35.02%) 0.0000 -0.0142 0.4812 -0.0490 0.0105 0.2710 -0.1776 -0.0151 -0.4228 0.3153 -0.0033 0.1781 -0.0200 0.2477 -0.1722 -0.1447 0.0811 0.3950 -0.1315 -0.1581 0.1658 0.0758 0.0096 985. (0.00007) RY*( 8) C 70 s( 5.80%)p 3.45( 20.01%)d12.79( 74.19%) 986. (0.00003) RY*( 9) C 70 s( 15.52%)p 2.34( 36.34%)d 3.10( 48.15%) 987. (0.00002) RY*(10) C 70 s( 0.34%)p17.38( 5.90%)d99.99( 93.76%) 988. (0.00001) RY*(11) C 70 s( 0.26%)p99.99( 87.93%)d44.58( 11.80%) 989. (0.00001) RY*(12) C 70 s( 1.62%)p 3.17( 5.14%)d57.60( 93.24%) 990. (0.00001) RY*(13) C 70 s( 1.08%)p11.29( 12.19%)d80.33( 86.73%) 991. (0.00000) RY*(14) C 70 s( 0.14%)p20.44( 2.85%)d99.99( 97.01%) 992. (0.00001) RY*(15) C 70 s( 0.35%)p99.99( 94.52%)d14.79( 5.14%) 993. (0.00000) RY*(16) C 70 s( 96.07%)p 0.03( 2.97%)d 0.01( 0.96%) 994. (0.00000) RY*(17) C 70 s( 0.70%)p13.02( 9.08%)d99.99( 90.22%) 995. (0.00000) RY*(18) C 70 s( 0.11%)p24.78( 2.68%)d99.99( 97.21%) 996. (0.00208) RY*( 1) H 71 s( 98.25%)p 0.02( 1.75%) -0.0016 0.9912 -0.0026 0.0278 -0.1139 0.0612 997. (0.00021) RY*( 2) H 71 s( 78.33%)p 0.28( 21.67%) 0.0009 0.0352 0.8844 0.1060 0.4123 0.1882 998. (0.00011) RY*( 3) H 71 s( 0.47%)p99.99( 99.53%) -0.0027 0.0639 0.0256 -0.9563 0.2486 -0.1378 999. (0.00010) RY*( 4) H 71 s( 15.61%)p 5.41( 84.39%) 0.0043 -0.0072 0.3950 -0.0056 -0.4907 -0.7766 1000. (0.00004) RY*( 5) H 71 s( 7.35%)p12.61( 92.65%) 1001. (0.00174) RY*( 1) H 72 s( 98.14%)p 0.02( 1.86%) -0.0029 0.9907 0.0020 0.0803 -0.1037 -0.0372 1002. (0.00022) RY*( 2) H 72 s( 47.87%)p 1.09( 52.13%) 0.0002 -0.0303 0.6913 -0.0364 -0.4931 0.5261 1003. (0.00012) RY*( 3) H 72 s( 22.59%)p 3.43( 77.41%) -0.0009 -0.0407 0.4735 0.7737 0.3170 -0.2739 1004. (0.00009) RY*( 4) H 72 s( 29.98%)p 2.34( 70.02%) 1005. (0.00002) RY*( 5) H 72 s( 1.44%)p68.64( 98.56%) 1006. (0.00165) RY*( 1) H 73 s( 97.58%)p 0.02( 2.42%) -0.0038 0.9878 0.0005 0.1321 -0.0665 0.0478 1007. (0.00023) RY*( 2) H 73 s( 62.70%)p 0.59( 37.30%) 0.0004 -0.0269 0.7914 -0.1452 -0.3256 0.4958 1008. (0.00015) RY*( 3) H 73 s( 20.16%)p 3.96( 79.84%) 0.0006 0.0908 0.4398 -0.1820 0.8540 -0.1894 1009. (0.00011) RY*( 4) H 73 s( 16.78%)p 4.96( 83.22%) 0.0015 -0.0130 0.4094 0.2181 -0.3440 -0.8162 1010. (0.00002) RY*( 5) H 73 s( 2.79%)p34.81( 97.21%) 1011. (0.00294) RY*( 1) C 74 s( 0.44%)p99.99( 93.26%)d14.45( 6.30%) 0.0000 0.0005 0.0660 0.0005 -0.0107 0.5450 0.0034 0.0106 -0.7952 -0.0078 0.0051 0.0518 0.0105 0.0046 -0.0283 0.0893 0.0424 -0.1949 -0.0459 -0.1045 -0.0370 0.0012 -0.0069 1012. (0.00183) RY*( 2) C 74 s( 8.42%)p 9.94( 83.71%)d 0.93( 7.87%) 0.0000 0.0104 0.2900 0.0017 -0.0074 0.4712 0.0286 -0.0072 0.3962 0.0039 -0.0068 0.6759 0.0159 -0.0767 -0.0774 0.0211 0.0462 0.0691 0.0272 -0.1121 -0.0341 0.2075 0.0440 1013. (0.00061) RY*( 3) C 74 s( 39.58%)p 1.44( 56.83%)d 0.09( 3.59%) 0.0000 0.0109 0.6284 -0.0268 -0.0050 -0.5608 -0.1227 -0.0067 -0.3276 -0.0619 0.0132 0.3473 0.0821 0.0728 0.0512 -0.0846 -0.0582 0.0251 -0.0854 0.0293 0.0204 0.0094 -0.0903 1014. (0.00023) RY*( 4) C 74 s( 6.16%)p 2.35( 14.48%)d12.89( 79.36%) 0.0000 -0.0039 0.2471 -0.0228 -0.0014 0.0923 -0.1964 0.0046 0.2042 -0.1473 0.0050 -0.1368 0.1244 0.2910 -0.1587 -0.1401 0.0546 -0.5507 0.2542 -0.2072 0.2770 -0.3804 0.1701 1015. (0.00015) RY*( 5) C 74 s( 1.42%)p14.28( 20.29%)d55.09( 78.29%) 0.0000 -0.0004 0.0966 0.0699 -0.0015 -0.1570 0.2473 0.0089 0.0121 0.1656 -0.0137 0.0224 -0.2979 -0.2167 -0.0265 0.6670 -0.3373 -0.1438 0.1790 -0.3035 0.1328 -0.1029 0.0593 1016. (0.00012) RY*( 6) C 74 s( 10.48%)p 2.41( 25.24%)d 6.13( 64.28%) 0.0000 -0.0100 0.3222 -0.0298 0.0209 0.2562 -0.2134 0.0103 0.1625 -0.0987 -0.0007 -0.2654 0.1847 0.1598 0.0519 0.4060 -0.3258 0.0341 -0.1223 0.4777 -0.2159 -0.0760 -0.2164 1017. (0.00009) RY*( 7) C 74 s( 5.87%)p 2.00( 11.74%)d14.03( 82.39%) 1018. (0.00006) RY*( 8) C 74 s( 3.87%)p11.55( 44.73%)d13.27( 51.40%) 1019. (0.00002) RY*( 9) C 74 s( 20.72%)p 1.55( 32.10%)d 2.28( 47.18%) 1020. (0.00002) RY*(10) C 74 s( 0.76%)p10.61( 8.08%)d99.99( 91.16%) 1021. (0.00000) RY*(11) C 74 s( 0.84%)p99.99( 88.43%)d12.73( 10.73%) 1022. (0.00000) RY*(12) C 74 s( 0.10%)p99.99( 83.68%)d99.99( 16.23%) 1023. (0.00000) RY*(13) C 74 s( 2.03%)p 8.83( 17.91%)d39.45( 80.06%) 1024. (0.00000) RY*(14) C 74 s( 1.12%)p 3.46( 3.86%)d84.98( 95.02%) 1025. (0.00000) RY*(15) C 74 s( 95.57%)p 0.03( 2.77%)d 0.02( 1.66%) 1026. (0.00000) RY*(16) C 74 s( 1.58%)p 3.53( 5.57%)d58.76( 92.85%) 1027. (0.00000) RY*(17) C 74 s( 1.08%)p 6.30( 6.77%)d85.68( 92.15%) 1028. (0.00000) RY*(18) C 74 s( 0.01%)p62.32( 0.83%)d99.99( 99.15%) 1029. (0.00170) RY*( 1) H 75 s( 96.82%)p 0.03( 3.18%) -0.0038 0.9840 -0.0020 0.1205 0.0722 -0.1097 1030. (0.00018) RY*( 2) H 75 s( 91.69%)p 0.09( 8.31%) 0.0007 0.0397 0.9567 -0.1466 0.0849 0.2332 1031. (0.00012) RY*( 3) H 75 s( 1.57%)p62.50( 98.43%) 0.0007 0.0381 0.1195 0.2848 -0.9499 0.0280 1032. (0.00011) RY*( 4) H 75 s( 7.14%)p13.00( 92.86%) 0.0015 -0.1108 0.2431 0.0282 0.0062 -0.9632 1033. (0.00002) RY*( 5) H 75 s( 2.80%)p34.77( 97.20%) 1034. (0.00172) RY*( 1) H 76 s( 97.59%)p 0.02( 2.41%) -0.0030 0.9879 0.0006 0.0551 -0.0172 -0.1441 1035. (0.00015) RY*( 2) H 76 s( 76.50%)p 0.31( 23.50%) 0.0005 -0.0431 0.8736 0.0916 0.3687 -0.3010 1036. (0.00012) RY*( 3) H 76 s( 20.87%)p 3.79( 79.13%) 0.0015 0.0835 0.4492 0.1643 -0.5238 0.6999 1037. (0.00010) RY*( 4) H 76 s( 2.94%)p32.99( 97.06%) 1038. (0.00002) RY*( 5) H 76 s( 2.12%)p46.26( 97.88%) 1039. (0.00153) RY*( 1) H 77 s( 96.58%)p 0.04( 3.42%) -0.0025 0.9827 0.0018 0.0198 0.1037 -0.1518 1040. (0.00016) RY*( 2) H 77 s( 69.99%)p 0.43( 30.01%) 0.0017 -0.0518 0.8350 0.5039 0.1304 -0.1709 1041. (0.00014) RY*( 3) H 77 s( 6.30%)p14.88( 93.70%) 0.0008 -0.0133 0.2506 -0.4474 -0.6362 -0.5762 1042. (0.00010) RY*( 4) H 77 s( 24.88%)p 3.02( 75.12%) 1043. (0.00002) RY*( 5) H 77 s( 2.28%)p42.93( 97.72%) 1044. (0.00533) RY*( 1) C 78 s( 1.66%)p56.47( 93.99%)d 2.61( 4.35%) 0.0000 -0.0004 0.1290 -0.0016 0.0186 0.4465 -0.0138 0.0196 0.6981 -0.0283 0.0138 0.5000 -0.0367 -0.0743 0.0170 -0.0926 0.0192 -0.0614 0.0773 -0.1252 0.0095 0.0568 0.0020 1045. (0.00211) RY*( 2) C 78 s( 0.06%)p99.99( 91.89%)d99.99( 8.05%) 0.0000 -0.0022 0.0240 -0.0044 -0.0017 -0.1936 -0.0006 0.0016 -0.4785 -0.0998 -0.0049 0.7959 0.0943 0.0498 -0.0139 -0.0825 -0.0422 -0.0247 0.1017 0.0356 -0.0705 0.2282 0.0047 1046. (0.00168) RY*( 3) C 78 s( 6.26%)p12.72( 79.66%)d 2.25( 14.07%) 0.0000 -0.0185 0.2496 0.0014 0.0055 0.7468 -0.1066 0.0073 -0.4690 -0.0594 0.0042 -0.0609 -0.0157 -0.1803 0.1132 -0.1418 0.0526 0.0575 -0.1591 0.1635 0.0822 -0.1014 -0.0118 1047. (0.00070) RY*( 4) C 78 s( 58.98%)p 0.22( 12.96%)d 0.48( 28.06%) 0.0000 0.0004 0.7680 -0.0065 0.0064 -0.1522 -0.0064 0.0075 -0.0074 -0.0130 0.0120 -0.1497 -0.2890 0.1498 -0.0757 -0.2109 -0.0380 0.0019 0.3355 -0.0383 -0.2955 0.0563 -0.0440 1048. (0.00060) RY*( 5) C 78 s( 16.94%)p 1.36( 22.97%)d 3.55( 60.09%) 0.0000 0.0053 0.4099 -0.0368 0.0088 -0.3074 -0.1233 -0.0048 0.1503 0.1990 -0.0062 0.1552 0.1835 0.0068 0.2896 -0.0092 0.0368 0.3045 -0.5368 0.1980 0.2316 -0.1855 -0.0859 1049. (0.00042) RY*( 6) C 78 s( 3.97%)p 2.65( 10.54%)d21.54( 85.49%) 0.0000 -0.0001 0.1991 0.0075 0.0042 -0.0671 -0.0500 0.0121 -0.0514 -0.2387 -0.0093 0.0418 0.1917 -0.2988 0.2557 0.4126 -0.4196 -0.2711 0.1786 -0.2508 0.0401 -0.4216 0.0792 1050. (0.00029) RY*( 7) C 78 s( 0.08%)p99.99( 28.81%)d99.99( 71.12%) 0.0000 -0.0044 0.0245 0.0123 -0.0163 0.1502 0.3602 -0.0023 0.0130 -0.3676 -0.0050 -0.0119 0.0098 0.5020 0.0740 0.2347 -0.2157 0.4470 0.1597 0.0441 0.2987 0.0359 -0.1853 1051. (0.00025) RY*( 8) C 78 s( 1.04%)p33.84( 35.30%)d61.03( 63.66%) 0.0000 0.0007 0.1001 0.0202 0.0004 -0.0298 -0.1277 0.0056 0.0214 -0.3941 -0.0062 -0.0065 0.4241 0.2410 -0.3171 -0.1101 0.4865 -0.0195 0.0332 -0.0758 0.0368 -0.3381 0.3261 1052. (0.00020) RY*( 9) C 78 s( 0.19%)p99.99( 26.10%)d99.99( 73.71%) 0.0000 0.0006 0.0126 0.0421 -0.0105 0.1107 -0.2144 0.0058 0.0133 0.0175 0.0100 -0.1723 0.4151 0.3037 0.4088 -0.0779 -0.1830 -0.0100 -0.1114 -0.2727 -0.2552 0.4613 0.2709 1053. (0.00020) RY*(10) C 78 s( 2.88%)p 3.73( 10.76%)d29.96( 86.36%) 0.0000 0.0009 0.1690 0.0166 0.0035 -0.0735 -0.0634 -0.0109 0.1178 -0.2478 0.0092 -0.1107 0.1019 -0.3656 -0.1019 0.2726 0.0401 0.0057 0.1180 0.4902 0.2089 0.5129 0.2876 1054. (0.00016) RY*(11) C 78 s( 2.04%)p 8.03( 16.39%)d39.93( 81.56%) 0.0000 -0.0034 0.1357 0.0446 -0.0192 0.1097 -0.0468 0.0046 -0.1027 0.2443 -0.0003 0.1001 -0.2628 0.1606 -0.0409 0.7177 0.3867 0.0340 -0.1281 -0.2501 -0.0956 0.0905 0.1617 1055. (0.00011) RY*(12) C 78 s( 1.11%)p10.10( 11.23%)d78.84( 87.66%) 0.0000 -0.0005 0.0783 -0.0707 0.0090 0.0253 0.2678 0.0010 -0.0324 0.0508 0.0014 -0.0134 0.1898 -0.3724 -0.4620 -0.0172 -0.2258 0.4919 -0.1960 -0.3634 -0.2000 0.0730 0.1242 1056. (0.00007) RY*(13) C 78 s( 11.45%)p 3.31( 37.84%)d 4.43( 50.71%) 1057. (0.00004) RY*(14) C 78 s( 1.12%)p42.93( 47.88%)d45.73( 51.00%) 1058. (0.00002) RY*(15) C 78 s( 3.69%)p 5.28( 19.48%)d20.84( 76.83%) 1059. (0.00002) RY*(16) C 78 s( 1.29%)p20.19( 25.94%)d56.63( 72.77%) 1060. (0.00002) RY*(17) C 78 s( 0.26%)p66.99( 17.12%)d99.99( 82.62%) 1061. (0.00000) RY*(18) C 78 s( 86.97%)p 0.13( 11.37%)d 0.02( 1.66%) 1062. (0.00690) RY*( 1) H 79 s( 99.93%)p 0.00( 0.07%) 0.0023 0.9997 -0.0004 0.0209 0.0136 -0.0067 1063. (0.00028) RY*( 2) H 79 s( 80.19%)p 0.25( 19.81%) -0.0033 0.0087 0.8954 -0.0956 -0.4245 0.0940 1064. (0.00020) RY*( 3) H 79 s( 16.20%)p 5.17( 83.80%) -0.0013 -0.0129 0.4023 -0.0264 0.7331 -0.5476 1065. (0.00014) RY*( 4) H 79 s( 0.97%)p99.99( 99.03%) 0.0043 0.0085 0.0981 -0.4760 0.4764 0.7326 1066. (0.00007) RY*( 5) H 79 s( 2.73%)p35.68( 97.27%) 1067. (0.00306) RY*( 1) C 80 s( 0.64%)p99.99( 93.21%)d 9.56( 6.15%) 0.0000 0.0006 0.0802 0.0002 0.0078 -0.4249 -0.0030 -0.0100 0.1208 -0.0112 -0.0117 0.8580 0.0181 0.0941 0.0076 -0.0037 -0.0318 -0.1840 -0.0432 -0.0056 0.0160 0.1103 0.0581 1068. (0.00188) RY*( 2) C 80 s( 7.73%)p10.96( 84.70%)d 0.98( 7.57%) 0.0000 0.0090 0.2779 0.0005 -0.0116 0.8182 0.0121 -0.0039 -0.1449 0.0163 -0.0016 0.3940 0.0274 -0.2176 -0.0853 -0.0210 -0.0108 -0.1143 -0.0312 0.0045 0.0402 -0.0151 0.0681 1069. (0.00053) RY*( 3) C 80 s( 39.48%)p 1.43( 56.33%)d 0.11( 4.19%) 0.0000 0.0105 0.6276 -0.0274 -0.0011 -0.2642 -0.0815 -0.0143 -0.6802 -0.1329 0.0059 -0.0790 0.0076 0.0295 0.1409 -0.0066 -0.0249 0.0287 0.0322 -0.0517 -0.0591 -0.1115 0.0065 1070. (0.00022) RY*( 4) C 80 s( 4.02%)p 4.34( 17.44%)d19.54( 78.54%) 0.0000 -0.0034 0.1989 -0.0253 0.0073 0.1196 -0.0665 -0.0089 0.2050 -0.3113 -0.0006 -0.1113 0.0644 0.6014 -0.2657 -0.2138 0.2036 -0.3487 0.2963 -0.2375 0.0091 -0.0128 0.0064 1071. (0.00016) RY*( 5) C 80 s( 8.18%)p 2.79( 22.81%)d 8.44( 69.01%) 0.0000 -0.0084 0.2821 -0.0461 0.0198 0.1008 -0.0652 0.0107 0.3359 -0.3147 0.0055 -0.0210 -0.0282 0.1997 0.1541 0.6341 -0.3768 0.2430 -0.0997 -0.0332 -0.0011 0.0847 -0.0723 1072. (0.00016) RY*( 6) C 80 s( 2.17%)p 4.49( 9.74%)d40.65( 88.10%) 0.0000 -0.0028 0.1403 0.0444 0.0016 -0.0189 0.1157 0.0115 -0.0247 0.2607 -0.0086 -0.1216 -0.0067 -0.0329 -0.0661 0.1666 -0.1578 -0.3867 0.3703 0.4580 -0.2062 0.4877 -0.2148 1073. (0.00011) RY*( 7) C 80 s( 17.38%)p 1.12( 19.41%)d 3.64( 63.21%) 0.0000 -0.0117 0.4164 -0.0167 -0.0109 -0.0150 -0.1591 0.0206 0.4057 -0.0032 -0.0046 -0.0381 -0.0443 -0.0211 0.0870 -0.4100 0.2302 0.3047 -0.1692 0.4988 -0.1669 0.0165 0.0682 1074. (0.00008) RY*( 8) C 80 s( 1.85%)p19.53( 36.16%)d33.47( 61.99%) 1075. (0.00003) RY*( 9) C 80 s( 16.94%)p 2.59( 43.82%)d 2.32( 39.24%) 1076. (0.00003) RY*(10) C 80 s( 1.32%)p10.74( 14.13%)d64.26( 84.55%) 1077. (0.00000) RY*(11) C 80 s( 96.24%)p 0.03( 3.18%)d 0.01( 0.58%) 1078. (0.00000) RY*(12) C 80 s( 0.43%)p 1.28( 0.55%)d99.99( 99.02%) 1079. (0.00001) RY*(13) C 80 s( 0.03%)p99.99( 95.20%)d99.99( 4.77%) 1080. (0.00000) RY*(14) C 80 s( 0.38%)p12.76( 4.81%)d99.99( 94.82%) 1081. (0.00001) RY*(15) C 80 s( 1.21%)p70.54( 85.13%)d11.32( 13.66%) 1082. (0.00000) RY*(16) C 80 s( 0.20%)p17.30( 3.41%)d99.99( 96.40%) 1083. (0.00001) RY*(17) C 80 s( 1.02%)p 3.09( 3.16%)d93.73( 95.82%) 1084. (0.00000) RY*(18) C 80 s( 0.84%)p 8.51( 7.13%)d99.99( 92.04%) 1085. (0.00129) RY*( 1) H 81 s( 95.68%)p 0.05( 4.32%) -0.0028 0.9782 -0.0003 0.0070 0.1745 -0.1126 1086. (0.00017) RY*( 2) H 81 s( 44.85%)p 1.23( 55.15%) -0.0010 0.0007 0.6697 -0.7238 -0.0707 -0.1503 1087. (0.00014) RY*( 3) H 81 s( 53.97%)p 0.85( 46.03%) -0.0001 0.0179 0.7344 0.6695 -0.0727 0.0827 1088. (0.00011) RY*( 4) H 81 s( 2.59%)p37.64( 97.41%) -0.0046 0.1172 -0.1101 0.0664 -0.9071 -0.3833 1089. (0.00002) RY*( 5) H 81 s( 2.93%)p33.08( 97.07%) 1090. (0.00178) RY*( 1) H 82 s( 97.87%)p 0.02( 2.13%) -0.0029 0.9893 0.0013 -0.0667 0.1297 0.0009 1091. (0.00019) RY*( 2) H 82 s( 85.77%)p 0.17( 14.23%) 0.0006 -0.0224 0.9258 0.0905 0.2101 -0.3000 1092. (0.00013) RY*( 3) H 82 s( 2.44%)p39.95( 97.56%) -0.0006 -0.0355 0.1522 0.2906 0.4127 0.8490 1093. (0.00009) RY*( 4) H 82 s( 12.54%)p 6.97( 87.46%) 1094. (0.00003) RY*( 5) H 82 s( 1.40%)p70.65( 98.60%) 1095. (0.00158) RY*( 1) H 83 s( 97.35%)p 0.03( 2.65%) -0.0038 0.9867 -0.0023 0.0314 0.1591 0.0131 1096. (0.00020) RY*( 2) H 83 s( 78.79%)p 0.27( 21.21%) 0.0000 0.0525 0.8861 0.2788 -0.3642 -0.0426 1097. (0.00013) RY*( 3) H 83 s( 10.29%)p 8.72( 89.71%) -0.0012 -0.1068 0.3024 -0.0773 0.7311 -0.5972 1098. (0.00011) RY*( 4) H 83 s( 11.83%)p 7.45( 88.17%) 0.0027 -0.0114 0.3437 -0.7705 0.1859 0.5035 1099. (0.00002) RY*( 5) H 83 s( 1.77%)p55.40( 98.23%) 1100. (0.00289) RY*( 1) C 84 s( 0.72%)p99.99( 92.45%)d 9.47( 6.83%) 0.0000 -0.0052 0.0847 0.0017 0.0041 -0.3503 0.0007 -0.0130 0.8933 0.0274 -0.0094 -0.0495 -0.0179 0.0462 -0.0073 0.0591 0.0194 -0.2238 -0.0524 -0.0797 -0.0517 0.0067 -0.0176 1101. (0.00193) RY*( 2) C 84 s( 10.32%)p 8.09( 83.55%)d 0.59( 6.13%) 0.0000 0.0021 0.3213 -0.0001 -0.0108 0.8578 0.0157 -0.0038 0.2902 0.0129 -0.0102 -0.1211 -0.0139 -0.0319 -0.0043 -0.1909 -0.0885 -0.0922 -0.0257 0.0335 -0.0240 -0.0007 -0.0719 1102. (0.00079) RY*( 3) C 84 s( 42.96%)p 1.28( 55.14%)d 0.04( 1.91%) 0.0000 0.0123 0.6552 -0.0108 0.0024 -0.2668 0.0369 0.0051 -0.2161 0.0087 -0.0101 -0.6536 -0.0688 -0.0239 -0.0047 0.0161 0.0127 -0.0726 0.0683 0.0509 -0.0468 0.0044 0.0577 1103. (0.00030) RY*( 4) C 84 s( 32.72%)p 1.49( 48.69%)d 0.57( 18.59%) 0.0000 -0.0138 0.5713 -0.0255 0.0110 -0.0257 -0.0339 -0.0019 -0.0960 -0.0024 0.0107 0.6426 -0.2502 0.2649 -0.0534 0.2984 -0.0255 -0.0902 0.0556 -0.1069 0.0046 0.0148 -0.0175 1104. (0.00026) RY*( 5) C 84 s( 0.44%)p 2.48( 1.09%)d99.99( 98.48%) 0.0000 -0.0053 0.0632 -0.0188 0.0038 -0.0348 0.0023 0.0032 0.0585 -0.0558 0.0152 0.0216 0.0488 0.4776 -0.3291 -0.3567 0.2667 0.2934 -0.1576 0.1636 -0.0692 -0.4922 0.2554 1105. (0.00018) RY*( 6) C 84 s( 5.57%)p 1.54( 8.56%)d15.40( 85.87%) 0.0000 -0.0022 0.2327 -0.0400 -0.0101 -0.1354 0.0357 0.0112 0.0899 0.0030 -0.0077 0.1850 -0.1529 -0.3888 0.1947 -0.2790 0.0947 0.5381 -0.4292 0.1785 -0.0220 0.2346 -0.1470 1106. (0.00015) RY*( 7) C 84 s( 3.93%)p 8.80( 34.63%)d15.62( 61.44%) 0.0000 -0.0048 0.1841 0.0735 -0.0166 -0.1426 0.2732 -0.0112 -0.0874 0.1328 0.0072 0.2483 0.4049 -0.3360 0.1182 -0.3811 -0.1565 -0.2879 0.0168 -0.1781 0.1111 -0.4337 -0.0501 1107. (0.00011) RY*( 8) C 84 s( 0.29%)p29.38( 8.56%)d99.99( 91.14%) 0.0000 -0.0040 0.0519 -0.0142 -0.0026 0.1064 -0.1594 -0.0018 0.1088 -0.1523 0.0238 -0.0518 0.1032 -0.2861 0.2456 0.5537 -0.0970 0.3113 -0.0663 -0.0167 0.0528 -0.5042 0.3078 1108. (0.00007) RY*( 9) C 84 s( 2.82%)p16.58( 46.81%)d17.84( 50.37%) 1109. (0.00003) RY*(10) C 84 s( 0.08%)p99.99( 8.47%)d99.99( 91.45%) 1110. (0.00001) RY*(11) C 84 s( 0.31%)p99.99( 81.00%)d60.73( 18.69%) 1111. (0.00001) RY*(12) C 84 s( 0.52%)p20.00( 10.43%)d99.99( 89.05%) 1112. (0.00000) RY*(13) C 84 s( 97.23%)p 0.02( 1.54%)d 0.01( 1.23%) 1113. (0.00000) RY*(14) C 84 s( 0.92%)p 8.65( 7.92%)d99.52( 91.16%) 1114. (0.00001) RY*(15) C 84 s( 0.12%)p99.99( 96.21%)d30.08( 3.67%) 1115. (0.00000) RY*(16) C 84 s( 0.13%)p 6.26( 0.83%)d99.99( 99.03%) 1116. (0.00000) RY*(17) C 84 s( 0.05%)p 3.67( 0.17%)d99.99( 99.79%) 1117. (0.00000) RY*(18) C 84 s( 0.91%)p15.66( 14.26%)d93.16( 84.83%) 1118. (0.00182) RY*( 1) H 85 s( 97.82%)p 0.02( 2.18%) -0.0036 0.9890 -0.0009 0.0102 0.0172 0.1463 1119. (0.00019) RY*( 2) H 85 s( 96.42%)p 0.04( 3.58%) 0.0010 0.0289 0.9815 -0.0023 0.0016 -0.1891 1120. (0.00012) RY*( 3) H 85 s( 0.40%)p99.99( 99.60%) -0.0018 -0.0300 0.0553 0.4598 -0.8437 0.2698 1121. (0.00012) RY*( 4) H 85 s( 3.85%)p25.00( 96.15%) -0.0004 -0.1145 0.1592 -0.5442 -0.0213 0.8154 1122. (0.00002) RY*( 5) H 85 s( 1.54%)p63.90( 98.46%) 1123. (0.00179) RY*( 1) H 86 s( 98.60%)p 0.01( 1.40%) -0.0029 0.9930 0.0012 -0.0647 0.0164 0.0975 1124. (0.00019) RY*( 2) H 86 s( 80.71%)p 0.24( 19.29%) -0.0002 -0.0218 0.8981 -0.0843 -0.3722 0.2174 1125. (0.00011) RY*( 3) H 86 s( 14.28%)p 6.00( 85.72%) 0.0003 0.0118 0.3778 0.4204 0.8247 0.0158 1126. (0.00011) RY*( 4) H 86 s( 5.47%)p17.27( 94.53%) 0.0023 0.0837 0.2184 -0.1579 -0.0024 -0.9593 1127. (0.00003) RY*( 5) H 86 s( 0.96%)p99.99( 99.04%) 1128. (0.00169) RY*( 1) H 87 s( 98.67%)p 0.01( 1.33%) -0.0016 0.9933 -0.0045 -0.0065 -0.0422 0.1071 1129. (0.00030) RY*( 2) H 87 s( 86.16%)p 0.16( 13.84%) 0.0002 0.0351 0.9276 -0.1609 -0.0776 -0.3263 1130. (0.00014) RY*( 3) H 87 s( 1.88%)p52.10( 98.12%) -0.0001 0.0187 0.1360 0.9852 0.0173 -0.1014 1131. (0.00012) RY*( 4) H 87 s( 9.74%)p 9.27( 90.26%) 0.0057 -0.0484 0.3082 0.0205 0.6297 0.7111 1132. (0.00005) RY*( 5) H 87 s( 3.57%)p27.02( 96.43%) 1133. (0.00755) RY*( 1) C 88 s( 0.36%)p99.99( 94.65%)d13.81( 4.99%) 0.0000 -0.0354 0.0486 0.0006 -0.0126 -0.1357 -0.0085 0.0318 0.9594 -0.0063 -0.0182 0.0770 0.0049 -0.0888 -0.0570 0.0570 -0.0760 0.0832 -0.0758 -0.0448 -0.0706 -0.0083 -0.1002 1134. (0.00512) RY*( 2) C 88 s( 1.49%)p55.29( 82.47%)d10.75( 16.03%) 0.0000 0.0041 0.1220 -0.0045 -0.0031 -0.2726 0.0279 -0.0151 -0.1460 0.0343 -0.0173 0.8518 0.0319 -0.1773 0.0286 -0.0479 0.0265 0.3396 0.0447 0.0610 0.0025 -0.0633 -0.0023 1135. (0.00282) RY*( 3) C 88 s( 9.70%)p 8.66( 84.00%)d 0.65( 6.29%) 0.0000 -0.0071 0.3110 -0.0156 0.0324 -0.8120 0.0158 -0.0052 -0.1314 0.0354 0.0186 -0.4006 0.0013 -0.1363 0.0557 0.0642 -0.0168 0.1001 0.0207 0.0901 -0.0885 0.0202 -0.1000 1136. (0.00139) RY*( 4) C 88 s( 68.69%)p 0.26( 17.82%)d 0.20( 13.50%) 0.0000 0.0046 0.8284 -0.0252 0.0097 0.4061 0.0032 -0.0458 -0.0195 0.0848 -0.0024 -0.0581 0.0125 0.1168 -0.0465 0.1590 -0.0045 0.2479 -0.0494 0.0663 -0.0937 0.0671 -0.1111 1137. (0.00071) RY*( 5) C 88 s( 5.93%)p 0.31( 1.84%)d15.55( 92.23%) 0.0000 -0.0218 0.2426 0.0038 0.0068 0.0460 -0.0184 0.0076 0.0324 0.1140 -0.0066 -0.0402 0.0118 -0.3923 0.0312 -0.0082 0.2061 -0.2574 0.1788 -0.3205 0.3074 -0.6402 0.1399 1138. (0.00062) RY*( 6) C 88 s( 4.36%)p 0.16( 0.69%)d21.76( 94.95%) 0.0000 -0.0070 0.2086 -0.0088 0.0000 -0.0184 -0.0143 0.0012 0.0165 0.0504 0.0085 0.0090 -0.0580 -0.1840 -0.0790 -0.5766 -0.1777 -0.1133 0.1076 -0.4139 -0.1296 0.4461 0.3660 1139. (0.00045) RY*( 7) C 88 s( 3.59%)p 3.26( 11.70%)d23.60( 84.71%) 0.0000 0.0003 0.1894 0.0049 0.0016 -0.2178 -0.0627 -0.0058 0.0701 0.0415 -0.0030 0.1454 -0.1944 0.7242 -0.0533 -0.3685 0.1273 -0.2797 -0.1215 0.0647 0.0980 -0.2457 0.0260 1140. (0.00042) RY*( 8) C 88 s( 1.74%)p 5.82( 10.11%)d50.77( 88.15%) 0.0000 -0.0302 0.1092 -0.0672 0.0163 -0.1636 0.0450 -0.0030 -0.0526 -0.1494 -0.0024 0.2128 0.0413 0.1538 -0.1261 0.6174 -0.0451 -0.3928 -0.1473 -0.4126 0.1410 0.2809 0.1170 1141. (0.00027) RY*( 9) C 88 s( 1.75%)p 4.56( 7.98%)d51.64( 90.28%) 0.0000 0.0111 0.1316 0.0071 0.0053 0.0234 0.1054 0.0021 0.0328 0.1242 0.0172 0.1076 0.1992 -0.3237 -0.1342 -0.0851 0.1489 -0.5443 -0.2475 0.5959 0.0303 0.1863 0.0491 1142. (0.00018) RY*(10) C 88 s( 0.11%)p99.99( 46.12%)d99.99( 53.77%) 0.0000 -0.0054 0.0128 0.0296 -0.0053 0.0043 0.3551 0.0023 0.0126 0.2644 -0.0100 0.0763 0.5090 0.1771 0.3750 -0.0415 -0.2329 -0.2458 0.3198 -0.1178 -0.2138 -0.0365 -0.2934 1143. (0.00007) RY*(11) C 88 s( 0.27%)p40.77( 10.93%)d99.99( 88.80%) 1144. (0.00006) RY*(12) C 88 s( 0.95%)p14.60( 13.85%)d89.80( 85.20%) 1145. (0.00006) RY*(13) C 88 s( 0.14%)p99.99( 29.83%)d99.99( 70.03%) 1146. (0.00003) RY*(14) C 88 s( 0.67%)p11.58( 7.76%)d99.99( 91.57%) 1147. (0.00003) RY*(15) C 88 s( 4.02%)p19.57( 78.70%)d 4.30( 17.28%) 1148. (0.00002) RY*(16) C 88 s( 3.42%)p 2.25( 7.68%)d26.01( 88.90%) 1149. (0.00001) RY*(17) C 88 s( 92.88%)p 0.02( 2.21%)d 0.05( 4.91%) 1150. (0.00001) RY*(18) C 88 s( 0.03%)p99.99( 91.90%)d99.99( 8.08%) 1151. (0.00878) RY*( 1) C 89 s( 0.68%)p99.99( 93.09%)d 9.21( 6.23%) 0.0000 -0.0080 0.0819 0.0001 -0.0117 -0.4724 0.0034 0.0002 0.4475 -0.0265 -0.0272 -0.7113 0.0030 0.0004 -0.0527 0.0691 0.0474 -0.0187 -0.0753 -0.0406 0.1700 0.0385 0.1202 1152. (0.00605) RY*( 2) C 89 s( 1.94%)p49.04( 95.33%)d 1.40( 2.73%) 0.0000 -0.0014 0.1393 -0.0044 0.0054 -0.5666 0.0076 -0.0060 0.4442 0.0240 0.0135 0.6583 -0.0253 0.0829 0.0995 -0.0624 -0.0033 -0.0414 0.0462 -0.0093 -0.0054 0.0465 0.0220 1153. (0.00425) RY*( 3) C 89 s( 2.78%)p33.21( 92.44%)d 1.72( 4.78%) 0.0000 -0.0022 0.1667 0.0056 0.0015 0.6435 -0.0082 -0.0096 0.7118 0.0477 0.0063 0.0346 0.0062 -0.0227 0.0044 0.0645 0.0328 0.0327 0.1874 0.0611 0.0377 -0.0043 0.0253 1154. (0.00197) RY*( 4) C 89 s( 87.61%)p 0.07( 6.22%)d 0.07( 6.17%) 0.0000 -0.0079 0.9360 -0.0019 0.0146 0.0103 -0.0357 0.0038 -0.2158 -0.0037 0.0140 -0.0299 -0.1137 -0.0500 -0.0138 0.1293 -0.1301 0.0343 -0.0466 -0.0446 -0.0052 0.1259 -0.0644 1155. (0.00058) RY*( 5) C 89 s( 0.81%)p11.72( 9.49%)d99.99( 89.70%) 0.0000 0.0019 0.0890 -0.0129 0.0003 0.0885 0.0949 -0.0039 0.0618 0.2140 0.0030 0.1007 0.1352 0.1942 -0.3490 -0.2027 0.1458 0.2873 -0.6272 -0.2566 0.1179 -0.3295 0.1045 1156. (0.00043) RY*( 6) C 89 s( 0.15%)p47.86( 7.13%)d99.99( 92.72%) 0.0000 -0.0073 0.0293 -0.0240 -0.0051 0.0814 -0.0049 0.0072 -0.0689 -0.2443 0.0070 0.0080 -0.0005 0.6440 0.3982 0.2265 0.2000 -0.1735 -0.0384 -0.0917 0.4323 -0.1291 -0.1380 1157. (0.00037) RY*( 7) C 89 s( 0.47%)p51.05( 23.98%)d99.99( 75.55%) 0.0000 -0.0020 -0.0478 0.0491 -0.0032 -0.0076 -0.0536 -0.0091 0.1079 0.4666 -0.0013 -0.0768 -0.0394 0.1231 0.1056 0.1843 -0.1241 -0.3265 -0.3743 0.2609 -0.3075 -0.0063 -0.5200 1158. (0.00027) RY*( 8) C 89 s( 0.51%)p 7.10( 3.60%)d99.99( 95.90%) 0.0000 0.0187 0.0578 0.0371 -0.0058 0.0172 -0.0231 0.0163 -0.0194 -0.1844 -0.0044 -0.0209 0.0017 0.2914 -0.0264 -0.2319 0.1691 0.2185 -0.1875 0.7573 -0.0951 0.2890 0.2051 1159. (0.00025) RY*( 9) C 89 s( 0.01%)p 1.00( 3.28%)d29.52( 96.71%) 0.0000 0.0032 0.0073 0.0054 -0.0124 0.0679 0.0853 -0.0024 -0.0028 0.1306 0.0034 -0.0501 -0.0336 0.1281 -0.1344 -0.5548 0.2056 -0.2172 0.0814 -0.2885 0.1361 0.5901 -0.2806 1160. (0.00014) RY*(10) C 89 s( 0.94%)p10.31( 9.67%)d95.32( 89.39%) 0.0000 -0.0085 -0.0682 0.0682 -0.0085 0.1048 0.1210 -0.0005 -0.0219 0.1728 -0.0003 0.0460 0.1963 0.1350 0.1465 0.2037 -0.3532 -0.2552 -0.2314 -0.1709 -0.0380 0.4165 0.6043 1161. (0.00012) RY*(11) C 89 s( 1.34%)p12.37( 16.53%)d61.42( 82.13%) 0.0000 0.0034 0.0972 -0.0625 0.0015 -0.0526 0.1250 0.0046 -0.0141 0.2193 0.0082 -0.1769 0.2593 0.4342 0.2316 -0.2990 -0.2237 0.2585 0.3791 -0.1123 -0.4142 -0.2102 0.0265 1162. (0.00009) RY*(12) C 89 s( 3.81%)p 1.10( 4.20%)d24.16( 91.99%) 1163. (0.00006) RY*(13) C 89 s( 0.03%)p99.99( 9.49%)d99.99( 90.48%) 1164. (0.00006) RY*(14) C 89 s( 1.41%)p31.75( 44.81%)d38.11( 53.78%) 1165. (0.00003) RY*(15) C 89 s( 2.48%)p32.74( 81.26%)d 6.55( 16.25%) 1166. (0.00001) RY*(16) C 89 s( 0.10%)p99.99( 96.15%)d37.90( 3.75%) 1167. (0.00001) RY*(17) C 89 s( 94.88%)p 0.02( 2.14%)d 0.03( 2.98%) 1168. (0.00001) RY*(18) C 89 s( 0.11%)p12.52( 1.36%)d99.99( 98.54%) 1169. (0.00570) RY*( 1) C 90 s( 0.69%)p99.99( 93.15%)d 8.86( 6.16%) 0.0000 -0.0212 0.0790 -0.0161 0.0133 0.3420 -0.0040 0.0141 0.5910 0.0075 0.0256 0.6811 -0.0137 -0.0064 -0.1163 -0.0266 0.0034 0.0097 -0.2100 0.0483 -0.0237 -0.0140 -0.0018 1170. (0.00194) RY*( 2) C 90 s( 6.12%)p14.03( 85.87%)d 1.31( 8.01%) 0.0000 0.0157 0.2469 -0.0016 -0.0040 0.1268 0.0615 0.0212 -0.7027 -0.0315 -0.0091 0.5819 0.0705 -0.0531 0.0622 0.1216 -0.0145 -0.1760 0.1275 -0.0238 0.0808 0.0296 0.0561 1171. (0.00122) RY*( 3) C 90 s( 0.30%)p99.99( 87.71%)d39.87( 11.99%) 0.0000 0.0025 0.0547 0.0031 -0.0038 0.8601 -0.0594 0.0032 -0.0890 -0.0683 0.0023 -0.3406 0.0718 -0.2765 0.0608 -0.0145 0.0137 0.0779 0.0181 -0.0351 0.0452 0.1507 -0.0832 1172. (0.00078) RY*( 4) C 90 s( 79.53%)p 0.10( 8.10%)d 0.16( 12.37%) 0.0000 -0.0129 0.8910 -0.0337 0.0149 -0.0825 -0.0672 0.0058 0.0788 0.1145 0.0194 -0.1768 -0.1358 0.1222 -0.0505 0.0916 -0.0893 0.1624 -0.1614 -0.1720 0.0811 0.0293 0.0205 1173. (0.00049) RY*( 5) C 90 s( 1.44%)p 8.57( 12.34%)d59.91( 86.22%) 0.0000 -0.0152 0.1175 0.0189 0.0064 -0.1150 -0.0131 0.0017 0.2975 0.1328 0.0164 -0.0366 -0.0470 -0.4951 0.1383 0.3509 -0.0285 -0.5040 0.4315 -0.0726 0.1127 -0.0499 -0.1155 1174. (0.00045) RY*( 6) C 90 s( 0.04%)p65.03( 2.92%)d99.99( 97.03%) 0.0000 -0.0053 0.0110 0.0173 0.0104 0.0476 -0.0125 0.0000 0.1094 -0.0615 -0.0001 -0.0297 0.1004 0.4102 0.2924 -0.2321 -0.1907 -0.4807 0.0314 -0.2598 -0.1271 0.5483 0.0995 1175. (0.00028) RY*( 7) C 90 s( 4.79%)p 3.80( 18.19%)d16.09( 77.02%) 0.0000 0.0072 0.2102 -0.0602 0.0049 -0.0453 0.1497 -0.0029 0.0190 -0.3418 0.0045 -0.0388 0.1967 0.0539 -0.0886 0.0981 -0.1724 -0.0355 0.1139 0.5475 -0.4564 0.1076 -0.4317 1176. (0.00018) RY*( 8) C 90 s( 1.87%)p17.27( 32.37%)d35.08( 65.75%) 0.0000 0.0235 0.1348 0.0041 -0.0011 0.1194 -0.1426 0.0019 -0.0287 0.4158 -0.0030 0.0075 -0.3396 0.0660 0.2071 -0.4614 0.1447 -0.0801 0.2969 0.3751 -0.2856 -0.2056 0.1319 1177. (0.00013) RY*( 9) C 90 s( 6.91%)p 1.89( 13.03%)d11.58( 80.06%) 0.0000 -0.0034 0.0289 0.2613 0.0066 -0.0037 -0.0873 -0.0200 0.1060 -0.2806 0.0090 0.0060 -0.1793 0.1768 0.0703 0.2207 0.2223 0.1668 0.2729 0.4278 0.4036 0.3396 0.3205 1178. (0.00009) RY*(10) C 90 s( 0.39%)p31.66( 12.49%)d99.99( 87.12%) 1179. (0.00005) RY*(11) C 90 s( 0.80%)p14.24( 11.42%)d99.99( 87.78%) 1180. (0.00002) RY*(12) C 90 s( 4.62%)p 6.54( 30.21%)d14.11( 65.17%) 1181. (0.00003) RY*(13) C 90 s( 6.02%)p11.58( 69.74%)d 4.02( 24.23%) 1182. (0.00001) RY*(14) C 90 s( 2.57%)p 3.64( 9.36%)d34.20( 88.06%) 1183. (0.00001) RY*(15) C 90 s( 0.61%)p23.89( 14.52%)d99.99( 84.87%) 1184. (0.00001) RY*(16) C 90 s( 0.67%)p99.99( 85.80%)d20.15( 13.53%) 1185. (0.00000) RY*(17) C 90 s( 0.14%)p 1.42( 0.19%)d99.99( 99.67%) 1186. (0.00001) RY*(18) C 90 s( 82.60%)p 0.15( 12.69%)d 0.06( 4.71%) 1187. (0.00297) RY*( 1) H 91 s( 99.22%)p 0.01( 0.78%) -0.0029 0.9961 -0.0009 -0.0287 -0.0169 -0.0820 1188. (0.00030) RY*( 2) H 91 s( 64.02%)p 0.56( 35.98%) 0.0026 0.0224 0.7998 -0.3990 0.2877 0.3433 1189. (0.00025) RY*( 3) H 91 s( 24.41%)p 3.10( 75.59%) 0.0019 -0.0021 0.4941 0.7931 0.1248 -0.3337 1190. (0.00007) RY*( 4) H 91 s( 3.31%)p29.19( 96.69%) 1191. (0.00004) RY*( 5) H 91 s( 9.07%)p10.03( 90.93%) 1192. (0.00550) RY*( 1) C 92 s( 0.76%)p99.99( 89.18%)d13.25( 10.06%) 0.0000 -0.0269 0.0711 -0.0426 -0.0037 0.0837 -0.0047 0.0358 -0.9125 -0.0080 -0.0082 0.2250 0.0021 -0.0157 0.0657 -0.1077 0.1486 -0.0181 0.1157 0.0492 0.1225 -0.0467 0.1704 1193. (0.00190) RY*( 2) C 92 s( 0.01%)p99.99( 99.85%)d10.07( 0.13%) 0.0000 0.0003 0.0114 -0.0018 -0.0180 -0.5316 0.0802 -0.0097 -0.2432 0.0506 -0.0345 -0.7836 0.1794 -0.0052 0.0134 -0.0041 -0.0087 0.0239 0.0136 -0.0095 -0.0065 -0.0049 -0.0111 1194. (0.00123) RY*( 3) C 92 s( 1.59%)p55.10( 87.56%)d 6.82( 10.85%) 0.0000 0.0003 0.1254 -0.0132 0.0029 -0.7651 -0.1659 0.0035 0.0542 0.0023 0.0017 0.5067 0.0545 -0.2688 0.0726 0.0149 -0.0437 0.1528 -0.0699 -0.0210 -0.0098 -0.0041 0.0062 1195. (0.00078) RY*( 4) C 92 s( 63.65%)p 0.06( 4.00%)d 0.51( 32.35%) 0.0000 -0.0026 0.7978 -0.0012 0.0002 0.0600 -0.0143 0.0103 0.1669 -0.0271 -0.0021 -0.0865 -0.0034 -0.0535 0.0487 -0.1858 0.0920 -0.1927 0.1404 -0.3133 0.2042 -0.2051 0.1910 1196. (0.00047) RY*( 5) C 92 s( 0.10%)p 3.23( 0.33%)d99.99( 99.56%) 0.0000 0.0014 0.0315 0.0057 0.0072 -0.0458 -0.0111 -0.0011 0.0250 -0.0072 -0.0042 0.0181 0.0051 0.1242 0.1290 0.4135 0.2376 -0.1150 -0.0354 0.3626 0.1812 -0.6935 -0.2765 1197. (0.00030) RY*( 6) C 92 s( 17.29%)p 0.37( 6.38%)d 4.42( 76.33%) 0.0000 -0.0173 0.4016 -0.1062 0.0011 0.0543 -0.1072 0.0268 -0.1183 0.1858 -0.0072 0.0039 -0.0090 0.2796 -0.0928 0.6020 -0.1829 0.2456 -0.1156 0.0163 0.1376 0.4072 -0.1482 1198. (0.00018) RY*( 7) C 92 s( 0.16%)p69.73( 11.40%)d99.99( 88.44%) 0.0000 -0.0019 0.0328 -0.0236 -0.0004 -0.0203 -0.1255 0.0030 -0.0153 -0.0514 0.0012 -0.0434 -0.3050 -0.0823 0.4096 0.1049 -0.2022 -0.0868 0.7134 0.0425 -0.2539 0.0927 -0.2581 1199. (0.00010) RY*( 8) C 92 s( 11.16%)p 0.31( 3.44%)d 7.66( 85.41%) 0.0000 0.0219 0.3253 0.0726 0.0046 -0.0327 -0.1733 0.0061 -0.0370 -0.0392 -0.0019 0.0163 0.0032 0.2984 -0.1712 -0.4809 0.0792 0.0258 -0.1169 0.4569 -0.3533 0.0813 -0.3791 1200. (0.00006) RY*( 9) C 92 s( 0.19%)p99.99( 55.71%)d99.99( 44.11%) 1201. (0.00005) RY*(10) C 92 s( 3.80%)p 5.89( 22.41%)d19.41( 73.79%) 1202. (0.00002) RY*(11) C 92 s( 0.83%)p 9.87( 8.16%)d99.99( 91.01%) 1203. (0.00003) RY*(12) C 92 s( 20.85%)p 2.91( 60.71%)d 0.88( 18.44%) 1204. (0.00003) RY*(13) C 92 s( 0.08%)p99.99( 26.73%)d99.99( 73.19%) 1205. (0.00003) RY*(14) C 92 s( 0.21%)p99.99( 25.57%)d99.99( 74.21%) 1206. (0.00000) RY*(15) C 92 s( 76.28%)p 0.29( 22.18%)d 0.02( 1.54%) 1207. (0.00000) RY*(16) C 92 s( 0.93%)p 8.05( 7.47%)d98.62( 91.60%) 1208. (0.00000) RY*(17) C 92 s( 0.13%)p 7.81( 0.99%)d99.99( 98.89%) 1209. (0.00001) RY*(18) C 92 s( 2.12%)p32.09( 68.02%)d14.09( 29.86%) 1210. (0.00563) RY*( 1) C 93 s( 0.62%)p99.99( 93.33%)d 9.77( 6.05%) 0.0000 -0.0207 0.0750 -0.0123 -0.0157 -0.4441 0.0041 -0.0020 0.1556 0.0138 -0.0284 -0.8429 0.0111 0.0042 0.0611 -0.0397 -0.0692 0.0042 0.1038 0.0281 -0.1340 0.0011 -0.1445 1211. (0.00191) RY*( 2) C 93 s( 6.44%)p13.13( 84.65%)d 1.38( 8.90%) 0.0000 0.0167 0.2533 -0.0007 -0.0007 -0.1127 -0.0351 0.0234 -0.8960 -0.0909 -0.0026 -0.1347 -0.0522 0.0711 0.0039 0.0338 0.0194 0.1423 -0.0124 -0.1714 0.1517 -0.0415 0.0890 1212. (0.00124) RY*( 3) C 93 s( 1.13%)p78.14( 88.28%)d 9.38( 10.59%) 0.0000 -0.0036 0.1061 -0.0058 -0.0007 -0.8097 0.0818 0.0002 0.0407 0.0264 -0.0010 0.4654 -0.0385 0.0806 0.0599 -0.0793 0.0093 -0.1515 0.0240 -0.1045 0.0170 0.2112 -0.1007 1213. (0.00086) RY*( 4) C 93 s( 79.63%)p 0.13( 10.05%)d 0.13( 10.31%) 0.0000 -0.0148 0.8917 -0.0318 -0.0107 0.1849 0.0021 -0.0076 0.1915 0.1458 -0.0234 0.0455 0.0751 -0.0735 0.0441 0.2133 -0.1454 -0.0732 0.0674 -0.0629 0.0182 0.0841 -0.0889 1214. (0.00045) RY*( 5) C 93 s( 0.70%)p15.63( 10.91%)d99.99( 88.40%) 0.0000 -0.0129 0.0817 0.0119 -0.0040 -0.0968 -0.0110 -0.0072 0.3017 0.0762 -0.0147 -0.0342 -0.0358 0.1097 -0.2744 -0.1411 0.1049 0.5129 -0.2537 -0.5222 0.2685 -0.2026 0.2289 1215. (0.00044) RY*( 6) C 93 s( 0.09%)p 8.66( 0.76%)d99.99( 99.15%) 0.0000 -0.0034 0.0291 -0.0051 -0.0088 0.0093 -0.0327 -0.0021 0.0709 -0.0237 -0.0001 -0.0278 -0.0070 0.7590 0.3110 0.2028 0.0394 -0.2640 -0.2665 0.0576 0.0982 -0.3493 0.0203 1216. (0.00028) RY*( 7) C 93 s( 2.69%)p10.19( 27.37%)d26.04( 69.95%) 0.0000 0.0058 0.1484 -0.0692 -0.0012 -0.0255 -0.0129 -0.0055 0.0147 -0.5151 -0.0014 0.0552 -0.0654 0.1384 -0.2530 -0.0204 -0.1419 0.3312 -0.4605 0.3441 -0.2928 0.1598 -0.2104 1217. (0.00017) RY*( 8) C 93 s( 3.88%)p 4.83( 18.74%)d19.97( 77.39%) 0.0000 0.0254 0.1935 -0.0261 0.0034 0.0662 0.0600 0.0011 -0.0769 0.4087 -0.0009 -0.0559 0.0574 0.1363 -0.1191 -0.6254 0.4111 -0.0918 -0.1886 0.3469 -0.0157 0.1150 0.0569 1218. (0.00014) RY*( 9) C 93 s( 6.49%)p 2.53( 16.45%)d11.87( 77.05%) 0.0000 -0.0046 0.0179 0.2541 0.0002 -0.0282 0.1934 -0.0233 0.0931 -0.1899 -0.0002 -0.0379 0.2822 0.2002 0.1412 0.1551 0.1567 0.3232 0.2986 0.3234 0.3466 0.3740 0.3219 1219. (0.00010) RY*(10) C 93 s( 0.83%)p20.82( 17.26%)d98.83( 81.92%) 0.0000 0.0072 0.0492 0.0763 -0.0080 -0.2607 0.0818 0.0009 -0.0406 0.2721 0.0050 0.0910 0.1178 -0.2901 -0.0058 0.2480 -0.1143 0.1657 -0.1603 0.4300 -0.1586 -0.5071 0.3742 1220. (0.00004) RY*(11) C 93 s( 1.47%)p 7.41( 10.91%)d59.53( 87.62%) 1221. (0.00005) RY*(12) C 93 s( 1.27%)p 3.15( 3.99%)d74.68( 94.74%) 1222. (0.00001) RY*(13) C 93 s( 0.64%)p99.99( 95.14%)d 6.55( 4.22%) 1223. (0.00002) RY*(14) C 93 s( 8.06%)p 3.91( 31.49%)d 7.50( 60.45%) 1224. (0.00002) RY*(15) C 93 s( 10.26%)p 6.58( 67.48%)d 2.17( 22.26%) 1225. (0.00001) RY*(16) C 93 s( 72.31%)p 0.25( 18.03%)d 0.13( 9.66%) 1226. (0.00000) RY*(17) C 93 s( 0.39%)p 5.19( 2.05%)d99.99( 97.56%) 1227. (0.00000) RY*(18) C 93 s( 3.23%)p 1.00( 3.23%)d28.92( 93.53%) 1228. (0.00308) RY*( 1) H 94 s( 99.22%)p 0.01( 0.78%) -0.0031 0.9961 -0.0004 0.0341 0.0342 0.0739 1229. (0.00030) RY*( 2) H 94 s( 82.10%)p 0.22( 17.90%) 0.0028 0.0144 0.9060 0.1285 0.2094 -0.3445 1230. (0.00027) RY*( 3) H 94 s( 6.30%)p14.88( 93.70%) 0.0012 -0.0009 0.2510 -0.8851 0.0864 0.3824 1231. (0.00007) RY*( 4) H 94 s( 4.07%)p23.59( 95.93%) 1232. (0.00003) RY*( 5) H 94 s( 8.34%)p10.99( 91.66%) 1233. (0.00792) RY*( 1) C 95 s( 0.83%)p99.99( 92.26%)d 8.29( 6.90%) 0.0000 -0.0064 0.0910 0.0016 0.0059 0.3731 -0.0017 0.0097 0.7602 -0.0289 0.0246 0.4517 0.0021 0.0137 0.0901 0.0643 -0.0317 0.0472 0.2097 -0.0601 0.0714 0.0210 0.0143 1234. (0.00490) RY*( 2) C 95 s( 1.62%)p59.08( 95.66%)d 1.68( 2.72%) 0.0000 0.0048 0.1271 0.0032 -0.0035 0.8166 0.0013 0.0054 -0.5146 -0.0432 -0.0013 0.1517 0.0096 -0.0628 -0.0284 0.0165 -0.0645 -0.0177 0.0302 -0.0746 -0.0454 0.0049 -0.0958 1235. (0.00462) RY*( 3) C 95 s( 9.98%)p 8.67( 86.52%)d 0.35( 3.50%) 0.0000 0.0033 0.3159 0.0025 -0.0187 0.3100 -0.0187 -0.0182 0.3074 0.0287 0.0030 -0.8202 0.0008 -0.0556 -0.0908 0.0093 0.0682 0.0584 -0.0328 0.0111 0.0962 0.0554 0.0445 1236. (0.00243) RY*( 4) C 95 s( 81.64%)p 0.16( 12.78%)d 0.07( 5.58%) 0.0000 -0.0120 0.9034 -0.0068 0.0019 -0.2600 0.0384 -0.0059 -0.1095 0.0460 -0.0210 0.2012 0.0608 0.0515 0.0592 0.1445 -0.0710 0.0127 -0.0776 -0.0721 0.0414 0.0471 -0.0919 1237. (0.00063) RY*( 5) C 95 s( 0.31%)p24.77( 7.74%)d99.99( 91.95%) 0.0000 0.0012 0.0455 -0.0324 0.0015 -0.0758 -0.0792 -0.0045 0.0260 0.0910 -0.0003 -0.1285 -0.1996 -0.3117 0.2300 -0.0554 -0.2139 -0.5203 0.4715 0.0100 -0.3504 0.0723 -0.3153 1238. (0.00053) RY*( 6) C 95 s( 0.03%)p32.53( 1.11%)d99.99( 98.85%) 0.0000 0.0050 0.0161 0.0075 -0.0073 -0.0244 0.0057 -0.0006 0.0324 0.0821 0.0076 0.0467 -0.0202 -0.4253 -0.1633 0.1772 0.2489 0.3615 0.0284 0.3441 -0.0632 -0.4763 -0.4548 1239. (0.00039) RY*( 7) C 95 s( 0.13%)p99.99( 17.50%)d99.99( 82.37%) 0.0000 0.0050 0.0100 0.0347 0.0014 0.0638 -0.0468 -0.0020 0.1145 0.3870 0.0052 0.0185 -0.0740 0.3031 -0.1693 -0.2305 -0.3353 0.2620 -0.2656 0.1702 -0.5702 0.1370 -0.1596 1240. (0.00030) RY*( 8) C 95 s( 0.30%)p13.07( 3.87%)d99.99( 95.83%) 0.0000 0.0063 0.0516 -0.0160 -0.0102 0.0306 0.1411 0.0063 -0.0455 -0.1137 0.0024 -0.0483 0.0195 0.4922 -0.2151 0.3336 -0.0999 -0.2037 0.3527 0.4857 -0.0954 -0.2994 0.2190 1241. (0.00026) RY*( 9) C 95 s( 0.67%)p17.16( 11.52%)d99.99( 87.81%) 0.0000 0.0129 0.0779 0.0218 0.0010 -0.0020 0.0367 0.0206 -0.0663 -0.2755 -0.0057 0.0346 0.1785 -0.1465 0.2606 -0.2568 0.1540 0.2505 0.1753 0.5876 -0.0736 0.4892 0.1249 1242. (0.00015) RY*(10) C 95 s( 2.29%)p 3.40( 7.78%)d39.27( 89.93%) 0.0000 -0.0030 -0.1034 0.1105 -0.0017 0.0180 -0.1375 0.0043 -0.0798 0.1404 0.0075 -0.1171 -0.1367 0.4873 0.5423 0.2339 0.1777 0.2396 0.1564 -0.0523 0.1651 0.0840 -0.4031 1243. (0.00013) RY*(11) C 95 s( 1.99%)p 2.82( 5.61%)d46.46( 92.40%) 0.0000 0.0146 0.1139 0.0818 -0.0058 0.0991 -0.0735 -0.0042 0.0811 -0.0178 0.0010 0.0852 -0.1634 0.1928 0.1284 -0.4091 0.4713 -0.4745 -0.3725 0.2410 0.0052 -0.2232 -0.0950 1244. (0.00010) RY*(12) C 95 s( 4.18%)p 0.98( 4.08%)d21.93( 91.73%) 1245. (0.00006) RY*(13) C 95 s( 0.57%)p99.99( 65.05%)d59.92( 34.37%) 1246. (0.00004) RY*(14) C 95 s( 0.00%)p 1.00( 11.05%)d 8.05( 88.95%) 1247. (0.00003) RY*(15) C 95 s( 0.19%)p99.99( 83.46%)d87.01( 16.35%) 1248. (0.00001) RY*(16) C 95 s( 0.06%)p99.99( 93.15%)d99.99( 6.79%) 1249. (0.00001) RY*(17) C 95 s( 95.16%)p 0.00( 0.30%)d 0.05( 4.54%) 1250. (0.00001) RY*(18) C 95 s( 0.09%)p 7.90( 0.71%)d99.99( 99.20%) 1251. (0.00600) RY*( 1) C 96 s( 2.83%)p33.19( 94.06%)d 1.10( 3.11%) 0.0000 -0.0034 0.1683 -0.0038 0.0020 -0.0492 -0.0059 -0.0315 -0.9124 0.0396 -0.0069 -0.3202 0.0208 0.0812 -0.0345 -0.0180 0.0061 0.0288 0.0141 0.1277 -0.0533 0.0505 0.0136 1252. (0.00243) RY*( 2) C 96 s( 0.50%)p99.99( 94.20%)d10.56( 5.29%) 0.0000 0.0008 0.0706 -0.0056 -0.0039 0.8022 0.0969 -0.0043 0.1497 0.0296 0.0070 -0.5137 -0.0426 -0.1123 0.0436 -0.1502 0.0227 0.0086 0.0244 -0.0073 -0.0399 0.1065 0.0413 1253. (0.00188) RY*( 3) C 96 s( 3.57%)p25.10( 89.47%)d 1.95( 6.96%) 0.0000 -0.0208 0.1877 -0.0016 0.0018 0.5059 -0.0231 -0.0132 -0.2326 0.1312 -0.0083 0.7526 0.0170 0.0182 -0.0252 0.0563 -0.0615 -0.0671 -0.0005 0.0684 0.0009 0.1935 -0.1228 1254. (0.00066) RY*( 4) C 96 s( 0.61%)p21.33( 12.94%)d99.99( 86.45%) 0.0000 -0.0024 0.0751 0.0206 -0.0027 -0.0199 0.0545 -0.0037 0.0483 0.1275 -0.0126 0.1057 0.3100 0.2383 0.1240 -0.2932 0.4210 0.0447 0.6065 0.0783 -0.1483 -0.0515 0.3585 1255. (0.00057) RY*( 5) C 96 s( 69.86%)p 0.23( 16.06%)d 0.20( 14.09%) 0.0000 0.0048 0.8357 -0.0146 0.0076 -0.1888 -0.1833 -0.0155 0.2208 0.1180 0.0040 -0.1375 -0.0971 0.0541 0.1050 0.0581 -0.0894 -0.1081 0.1362 0.0364 0.1335 0.1975 -0.1648 1256. (0.00040) RY*( 6) C 96 s( 2.14%)p 2.19( 4.70%)d43.48( 93.16%) 0.0000 -0.0017 0.1464 -0.0006 -0.0151 0.1139 0.1511 -0.0055 0.0439 0.0921 0.0079 -0.0097 -0.0179 0.0560 0.1703 0.5521 -0.1879 -0.0266 0.0253 0.3221 -0.2609 -0.5861 0.2065 1257. (0.00029) RY*( 7) C 96 s( 2.07%)p 4.85( 10.02%)d42.51( 87.91%) 0.0000 -0.0001 0.1436 0.0077 0.0059 -0.0817 -0.0907 0.0007 0.0036 -0.0904 -0.0081 0.0814 0.2653 -0.2412 0.4830 -0.2729 -0.2367 0.2350 -0.3816 -0.0170 -0.3925 0.1470 0.2834 1258. (0.00026) RY*( 8) C 96 s( 0.02%)p99.99( 3.22%)d99.99( 96.76%) 0.0000 -0.0006 0.0103 0.0107 -0.0175 0.0996 0.0397 0.0032 -0.0326 -0.0571 -0.0070 0.0097 -0.1261 0.6730 0.3160 -0.1191 -0.1480 0.2872 -0.0453 -0.4273 0.0252 -0.2299 -0.2413 1259. (0.00021) RY*( 9) C 96 s( 11.16%)p 2.51( 28.01%)d 5.45( 60.83%) 0.0000 -0.0040 0.3340 0.0059 -0.0052 0.0010 0.3647 0.0104 -0.0346 0.0194 -0.0018 0.0286 0.3802 -0.2038 -0.3802 0.0757 0.1409 0.1010 -0.1588 -0.5514 -0.0062 -0.2359 0.0384 1260. (0.00017) RY*(10) C 96 s( 0.88%)p11.21( 9.89%)d99.99( 89.23%) 0.0000 -0.0014 0.0553 0.0759 -0.0005 -0.0243 -0.0509 0.0108 -0.0425 0.1231 -0.0192 0.0856 -0.2664 -0.3875 -0.1582 -0.4601 -0.3205 0.3084 0.3124 0.0696 0.0009 -0.4187 -0.1726 1261. (0.00011) RY*(11) C 96 s( 0.04%)p99.99( 26.58%)d99.99( 73.38%) 0.0000 -0.0001 0.0172 0.0088 0.0070 -0.0444 0.5057 -0.0077 0.0082 -0.0816 0.0005 0.0349 -0.0079 -0.0452 0.1434 0.1404 -0.0930 0.5178 0.0705 0.2273 0.5224 0.2422 0.1630 1262. (0.00009) RY*(12) C 96 s( 0.02%)p99.99( 67.97%)d99.99( 32.00%) 1263. (0.00006) RY*(13) C 96 s( 13.21%)p 2.58( 34.05%)d 3.99( 52.74%) 1264. (0.00004) RY*(14) C 96 s( 5.24%)p 7.22( 37.89%)d10.84( 56.86%) 1265. (0.00001) RY*(15) C 96 s( 0.14%)p57.11( 7.98%)d99.99( 91.88%) 1266. (0.00002) RY*(16) C 96 s( 4.44%)p 7.49( 33.27%)d14.01( 62.29%) 1267. (0.00001) RY*(17) C 96 s( 4.31%)p 3.12( 13.44%)d19.08( 82.25%) 1268. (0.00000) RY*(18) C 96 s( 78.96%)p 0.21( 16.47%)d 0.06( 4.57%) 1269. (0.00485) RY*( 1) H 97 s( 99.93%)p 0.00( 0.07%) -0.0001 0.9996 -0.0001 -0.0086 0.0154 -0.0207 1270. (0.00038) RY*( 2) H 97 s( 85.29%)p 0.17( 14.71%) -0.0046 0.0028 0.9235 0.1630 0.2459 0.2452 1271. (0.00020) RY*( 3) H 97 s( 1.67%)p58.95( 98.33%) -0.0006 0.0022 0.1291 -0.9117 -0.2090 0.3294 1272. (0.00012) RY*( 4) H 97 s( 10.70%)p 8.35( 89.30%) 0.0021 -0.0179 0.3266 -0.2385 -0.1731 -0.8979 1273. (0.00007) RY*( 5) H 97 s( 2.44%)p40.01( 97.56%) 1274. (0.00300) RY*( 1) C 98 s( 0.67%)p99.99( 92.26%)d10.48( 7.07%) 0.0000 -0.0059 0.0818 0.0034 0.0046 0.2451 -0.0153 0.0058 -0.0773 -0.0263 0.0189 -0.9247 0.0085 0.0363 -0.0158 -0.2154 -0.0459 -0.0902 -0.0083 0.0942 0.0232 -0.0541 0.0084 1275. (0.00199) RY*( 2) C 98 s( 5.03%)p17.47( 87.95%)d 1.39( 7.02%) 0.0000 0.0090 0.2241 0.0056 -0.0020 0.6469 -0.0248 0.0116 -0.6254 -0.0191 -0.0043 0.2622 0.0003 0.0149 -0.0876 0.0516 -0.0014 -0.0522 -0.0020 0.2168 0.0776 0.0347 0.0515 1276. (0.00079) RY*( 3) C 98 s( 40.02%)p 1.41( 56.62%)d 0.08( 3.36%) 0.0000 0.0111 0.6322 -0.0212 0.0122 0.3835 -0.0015 0.0050 0.6246 0.1206 -0.0028 0.1151 0.0300 0.0716 0.0337 -0.0548 0.0076 -0.0649 0.0770 -0.1016 -0.0129 -0.0598 -0.0094 1277. (0.00028) RY*( 4) C 98 s( 44.20%)p 1.03( 45.52%)d 0.23( 10.27%) 0.0000 -0.0124 0.6645 -0.0169 -0.0009 -0.5222 0.1920 -0.0097 -0.3610 0.0988 0.0003 -0.0453 0.0586 -0.1315 0.0610 -0.0230 -0.0843 0.0710 -0.0565 -0.0006 -0.0526 -0.2235 0.1147 1278. (0.00022) RY*( 5) C 98 s( 0.16%)p51.42( 8.41%)d99.99( 91.42%) 0.0000 0.0029 -0.0175 0.0364 0.0017 0.1566 -0.0795 -0.0031 0.1493 -0.1618 -0.0032 -0.0691 0.0059 -0.5819 0.3464 0.3559 -0.2367 0.3072 -0.2812 0.2498 -0.1636 -0.0431 0.0916 1279. (0.00016) RY*( 6) C 98 s( 0.27%)p53.78( 14.40%)d99.99( 85.33%) 0.0000 -0.0024 0.0176 0.0486 -0.0160 -0.0675 -0.2870 -0.0060 0.0095 -0.2071 0.0060 0.1157 0.0197 -0.4733 0.1486 -0.5276 0.3967 -0.2666 0.2254 0.1545 -0.0415 0.0059 0.1552 1280. (0.00013) RY*( 7) C 98 s( 6.49%)p 1.28( 8.29%)d13.13( 85.22%) 0.0000 -0.0054 0.2533 0.0269 -0.0199 -0.1600 -0.0904 0.0091 -0.0033 -0.1919 -0.0095 -0.0756 -0.0773 -0.1618 -0.1291 0.1724 -0.0958 -0.1849 0.0019 0.0228 0.2029 0.7687 -0.3220 1281. (0.00008) RY*( 8) C 98 s( 0.24%)p99.99( 33.34%)d99.99( 66.41%) 1282. (0.00005) RY*( 9) C 98 s( 1.88%)p20.85( 39.25%)d31.27( 58.87%) 1283. (0.00005) RY*(10) C 98 s( 0.01%)p99.99( 12.72%)d99.99( 87.27%) 1284. (0.00003) RY*(11) C 98 s( 2.10%)p 4.63( 9.71%)d42.04( 88.19%) 1285. (0.00001) RY*(12) C 98 s( 1.62%)p 7.08( 11.47%)d53.61( 86.91%) 1286. (0.00001) RY*(13) C 98 s( 0.03%)p99.99( 94.80%)d99.99( 5.16%) 1287. (0.00000) RY*(14) C 98 s( 0.05%)p19.94( 1.03%)d99.99( 98.92%) 1288. (0.00001) RY*(15) C 98 s( 0.01%)p 1.00( 79.33%)d 0.26( 20.66%) 1289. (0.00000) RY*(16) C 98 s( 0.04%)p76.11( 2.70%)d99.99( 97.26%) 1290. (0.00000) RY*(17) C 98 s( 97.21%)p 0.02( 1.71%)d 0.01( 1.08%) 1291. (0.00000) RY*(18) C 98 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 1292. (0.00287) RY*( 1) H 99 s( 98.98%)p 0.01( 1.02%) 0.0014 0.9949 0.0020 0.0807 0.0567 -0.0225 1293. (0.00026) RY*( 2) H 99 s( 85.61%)p 0.17( 14.39%) 0.0004 -0.0331 0.9246 0.1295 0.3560 -0.0206 1294. (0.00015) RY*( 3) H 99 s( 2.08%)p47.14( 97.92%) 0.0001 -0.0008 0.1441 0.5580 -0.5419 0.6117 1295. (0.00010) RY*( 4) H 99 s( 9.26%)p 9.80( 90.74%) 0.0041 0.0438 0.3011 -0.1813 -0.7449 -0.5654 1296. (0.00005) RY*( 5) H 99 s( 4.09%)p23.43( 95.91%) 1297. (0.00161) RY*( 1) H 100 s( 98.12%)p 0.02( 1.88%) -0.0024 0.9905 0.0016 -0.0973 -0.0481 -0.0841 1298. (0.00023) RY*( 2) H 100 s( 45.12%)p 1.22( 54.88%) 0.0004 -0.0402 0.6705 -0.6323 -0.1498 0.3559 1299. (0.00012) RY*( 3) H 100 s( 53.35%)p 0.87( 46.65%) 0.0022 0.0541 0.7284 0.6582 0.0871 -0.1602 1300. (0.00012) RY*( 4) H 100 s( 0.82%)p99.99( 99.18%) 0.0027 0.0858 -0.0294 0.0268 0.8723 0.4798 1301. (0.00003) RY*( 5) H 100 s( 2.62%)p37.17( 97.38%) 1302. (0.00161) RY*( 1) H 101 s( 97.72%)p 0.02( 2.28%) -0.0039 0.9885 -0.0016 -0.0749 -0.1181 -0.0571 1303. (0.00024) RY*( 2) H 101 s( 64.90%)p 0.54( 35.10%) 0.0002 0.0032 0.8056 -0.2704 -0.0656 0.5231 1304. (0.00017) RY*( 3) H 101 s( 11.93%)p 7.38( 88.07%) 0.0009 0.0904 0.3334 0.9219 0.1749 -0.0156 1305. (0.00010) RY*( 4) H 101 s( 23.26%)p 3.30( 76.74%) 0.0010 -0.0423 0.4804 -0.2175 0.1782 -0.8297 1306. (0.00002) RY*( 5) H 101 s( 2.22%)p44.08( 97.78%) 1307. (0.00267) RY*( 1) C 102 s( 1.79%)p50.14( 89.68%)d 4.77( 8.53%) 0.0000 0.0002 0.1337 0.0024 0.0061 -0.7187 0.0324 0.0099 -0.5059 0.0118 0.0135 -0.3500 -0.0208 0.0967 0.0497 -0.1118 0.0144 -0.0860 -0.0195 0.1731 0.0176 -0.1446 -0.0426 1308. (0.00206) RY*( 2) C 102 s( 9.18%)p 9.03( 82.84%)d 0.87( 7.98%) 0.0000 0.0102 0.3028 0.0022 -0.0089 0.2136 0.0355 0.0107 -0.6385 -0.0286 -0.0086 0.6105 -0.0027 0.0662 0.0943 0.0056 0.0354 -0.1082 -0.0537 0.0772 -0.0102 0.2079 0.0367 1309. (0.00065) RY*( 3) C 102 s( 44.96%)p 1.16( 51.97%)d 0.07( 3.06%) 0.0000 0.0095 0.6698 -0.0306 -0.0112 -0.3864 -0.0465 -0.0005 0.4728 0.1291 0.0108 0.3521 0.0617 -0.1050 -0.0433 -0.0667 -0.0134 0.0127 0.1020 -0.0107 0.0009 -0.0333 -0.0361 1310. (0.00022) RY*( 4) C 102 s( 6.19%)p 3.16( 19.53%)d12.01( 74.29%) 0.0000 -0.0061 0.2480 -0.0179 0.0025 0.3030 -0.1858 0.0028 -0.0847 0.1000 0.0033 -0.1781 0.1415 -0.2684 0.1343 -0.1216 0.0074 0.3179 -0.1349 0.4186 -0.3755 -0.4108 0.1835 1311. (0.00016) RY*( 5) C 102 s( 1.14%)p 8.10( 9.24%)d78.59( 89.62%) 0.0000 -0.0035 0.0943 0.0500 0.0182 0.1556 0.1942 0.0027 0.0726 -0.0815 -0.0027 0.0194 -0.1336 0.4303 -0.1347 0.0174 0.1014 -0.4481 0.2877 0.0515 -0.0548 -0.5146 0.3582 1312. (0.00013) RY*( 6) C 102 s( 0.70%)p37.01( 25.89%)d99.99( 73.41%) 0.0000 -0.0026 0.0699 -0.0458 -0.0004 0.1861 -0.2355 -0.0132 -0.1111 0.1886 0.0152 -0.1349 0.3198 0.0036 -0.0882 -0.6535 0.2996 -0.0907 0.1948 -0.3128 0.2443 -0.0162 -0.0744 1313. (0.00010) RY*( 7) C 102 s( 23.69%)p 1.39( 32.84%)d 1.83( 43.47%) 1314. (0.00005) RY*( 8) C 102 s( 1.21%)p28.00( 33.88%)d53.64( 64.91%) 1315. (0.00003) RY*( 9) C 102 s( 0.73%)p24.83( 18.09%)d99.99( 81.19%) 1316. (0.00001) RY*(10) C 102 s( 0.06%)p95.16( 5.94%)d99.99( 93.99%) 1317. (0.00001) RY*(11) C 102 s( 3.79%)p18.78( 71.12%)d 6.63( 25.09%) 1318. (0.00001) RY*(12) C 102 s( 3.36%)p25.18( 84.56%)d 3.60( 12.09%) 1319. (0.00000) RY*(13) C 102 s( 96.27%)p 0.03( 2.56%)d 0.01( 1.17%) 1320. (0.00001) RY*(14) C 102 s( 0.61%)p 9.84( 6.00%)d99.99( 93.40%) 1321. (0.00001) RY*(15) C 102 s( 5.69%)p10.39( 59.13%)d 6.18( 35.18%) 1322. (0.00000) RY*(16) C 102 s( 0.03%)p87.91( 2.47%)d99.99( 97.50%) 1323. (0.00000) RY*(17) C 102 s( 0.17%)p 6.75( 1.13%)d99.99( 98.70%) 1324. (0.00000) RY*(18) C 102 s( 0.49%)p 6.92( 3.40%)d99.99( 96.11%) 1325. (0.00195) RY*( 1) H 103 s( 97.55%)p 0.03( 2.45%) -0.0037 0.9877 0.0021 0.0749 -0.0965 -0.0980 1326. (0.00026) RY*( 2) H 103 s( 60.42%)p 0.66( 39.58%) 0.0001 -0.0416 0.7762 0.5506 0.2258 -0.2040 1327. (0.00013) RY*( 3) H 103 s( 36.77%)p 1.72( 63.23%) 0.0020 0.0511 0.6042 -0.7858 -0.1147 0.0405 1328. (0.00011) RY*( 4) H 103 s( 2.81%)p34.57( 97.19%) -0.0018 0.0766 0.1491 0.1779 -0.0580 0.9679 1329. (0.00002) RY*( 5) H 103 s( 2.48%)p39.37( 97.52%) 1330. (0.00176) RY*( 1) H 104 s( 97.95%)p 0.02( 2.05%) -0.0031 0.9897 0.0028 0.0162 -0.0290 -0.1394 1331. (0.00023) RY*( 2) H 104 s( 43.46%)p 1.30( 56.54%) 0.0000 -0.0476 0.6575 0.6642 0.2005 -0.2897 1332. (0.00013) RY*( 3) H 104 s( 38.36%)p 1.61( 61.64%) 0.0010 0.0004 0.6194 -0.3528 -0.6913 0.1184 1333. (0.00009) RY*( 4) H 104 s( 18.68%)p 4.35( 81.32%) 1334. (0.00002) RY*( 5) H 104 s( 1.57%)p62.63( 98.43%) 1335. (0.00223) RY*( 1) H 105 s( 98.05%)p 0.02( 1.95%) -0.0014 0.9902 -0.0009 0.0924 -0.0071 -0.1046 1336. (0.00025) RY*( 2) H 105 s( 84.46%)p 0.18( 15.54%) -0.0032 0.0169 0.9189 0.2012 0.1017 0.3234 1337. (0.00012) RY*( 3) H 105 s( 0.60%)p99.99( 99.40%) -0.0003 0.0410 0.0654 -0.5200 0.8409 -0.1288 1338. (0.00008) RY*( 4) H 105 s( 13.54%)p 6.39( 86.46%) 1339. (0.00004) RY*( 5) H 105 s( 3.37%)p28.64( 96.63%) 1340. (0.00584) RY*( 1) C 106 s( 1.41%)p67.58( 95.33%)d 2.31( 3.26%) 0.0000 -0.0006 0.1187 -0.0045 0.0139 0.2559 -0.0281 -0.0240 -0.6910 0.0335 0.0109 0.6381 -0.0193 0.0470 -0.0103 -0.0515 0.0390 0.0235 -0.0163 0.1190 -0.0493 0.0926 -0.0115 1341. (0.00289) RY*( 2) C 106 s( 0.05%)p99.99( 97.87%)d45.81( 2.09%) 0.0000 -0.0081 0.0182 -0.0078 0.0009 -0.9213 -0.0988 0.0068 -0.0132 -0.0180 -0.0069 0.3435 0.0395 -0.0143 -0.0422 -0.0686 0.0035 -0.0461 0.0092 -0.0476 0.0244 0.0953 0.0036 1342. (0.00167) RY*( 3) C 106 s( 7.84%)p10.10( 79.24%)d 1.65( 12.92%) 0.0000 -0.0196 0.2794 0.0026 0.0031 -0.2384 -0.0042 -0.0081 -0.5866 0.1356 0.0091 -0.6094 -0.0395 0.1142 -0.0208 0.1311 -0.1148 0.2536 -0.0224 0.0061 0.0090 0.0327 -0.1390 1343. (0.00066) RY*( 4) C 106 s( 12.62%)p 0.77( 9.66%)d 6.16( 77.72%) 0.0000 -0.0022 0.3544 0.0244 0.0080 -0.0146 -0.1815 -0.0055 0.0420 0.0694 0.0125 -0.1227 -0.2038 0.0759 -0.1020 -0.2466 0.5214 -0.0885 -0.2050 0.2759 0.1326 -0.0180 0.5334 1344. (0.00059) RY*( 5) C 106 s( 67.40%)p 0.31( 20.89%)d 0.17( 11.71%) 0.0000 0.0057 0.8205 -0.0280 0.0004 0.0734 0.1378 -0.0141 0.3140 0.1561 -0.0058 0.2052 0.1385 0.0317 0.0025 0.1472 -0.1544 0.0760 -0.0641 -0.1872 0.0453 0.0318 -0.1504 1345. (0.00043) RY*( 6) C 106 s( 0.02%)p99.99( 7.07%)d99.99( 92.91%) 0.0000 -0.0014 0.0039 0.0135 -0.0172 0.0388 0.1862 0.0004 -0.0291 -0.0296 0.0056 -0.0702 -0.1659 -0.3240 0.2621 -0.4189 0.2745 0.1651 -0.0688 -0.4363 -0.0194 0.5150 -0.1290 1346. (0.00027) RY*( 7) C 106 s( 0.04%)p50.07( 1.90%)d99.99( 98.06%) 0.0000 0.0001 0.0110 0.0161 0.0134 -0.0607 -0.0496 0.0043 0.0000 0.0575 -0.0006 0.0278 0.0927 -0.5288 0.4641 0.1067 0.1063 0.1090 -0.3867 0.3845 0.0793 -0.2979 -0.2422 1347. (0.00027) RY*( 8) C 106 s( 3.09%)p13.30( 41.03%)d18.11( 55.88%) 0.0000 -0.0052 0.1746 0.0185 0.0041 -0.0509 0.1271 0.0134 -0.0937 -0.2333 -0.0010 0.0015 -0.5728 -0.2987 -0.0501 0.2845 0.1808 -0.3207 0.2909 -0.1745 -0.1831 -0.3083 -0.0841 1348. (0.00021) RY*( 9) C 106 s( 0.12%)p99.99( 17.59%)d99.99( 82.29%) 0.0000 0.0001 0.0343 -0.0046 -0.0055 0.0037 -0.3979 -0.0025 0.0036 -0.1166 -0.0025 0.0021 -0.0624 0.4469 0.5988 0.0559 0.0197 -0.1116 -0.1785 -0.2790 -0.3573 -0.1010 0.0340 1349. (0.00017) RY*(10) C 106 s( 1.55%)p 8.77( 13.62%)d54.66( 84.83%) 0.0000 -0.0029 0.1110 0.0565 0.0001 0.0383 -0.0923 0.0160 -0.1624 -0.1171 0.0178 -0.1668 0.2402 -0.2164 -0.0170 -0.1160 -0.2998 -0.7737 -0.2144 -0.0425 0.1013 0.2003 0.0341 1350. (0.00014) RY*(11) C 106 s( 1.78%)p28.72( 51.21%)d26.36( 47.01%) 0.0000 0.0006 0.1280 -0.0381 0.0023 0.0783 -0.6011 -0.0080 0.0285 -0.3534 -0.0050 -0.0216 0.1358 -0.3521 -0.0015 0.1996 -0.0842 0.2663 0.3487 0.0345 0.0191 0.2599 0.1937 1351. (0.00011) RY*(12) C 106 s( 0.14%)p99.99( 23.71%)d99.99( 76.16%) 0.0000 0.0002 0.0172 0.0331 0.0005 0.0525 -0.4242 0.0110 -0.0020 0.2197 0.0012 -0.0137 0.0759 -0.1919 -0.4240 -0.4088 0.0065 0.0680 -0.1080 -0.2460 -0.3173 -0.3751 -0.2442 1352. (0.00006) RY*(13) C 106 s( 10.63%)p 4.35( 46.23%)d 4.06( 43.14%) 1353. (0.00002) RY*(14) C 106 s( 2.79%)p13.83( 38.57%)d21.03( 58.65%) 1354. (0.00002) RY*(15) C 106 s( 0.50%)p15.35( 7.70%)d99.99( 91.80%) 1355. (0.00003) RY*(16) C 106 s( 1.09%)p25.91( 28.25%)d64.83( 70.66%) 1356. (0.00000) RY*(17) C 106 s( 88.55%)p 0.09( 8.25%)d 0.04( 3.20%) 1357. (0.00001) RY*(18) C 106 s( 0.39%)p30.97( 12.12%)d99.99( 87.48%) 1358. (0.00539) RY*( 1) H 107 s( 99.72%)p 0.00( 0.28%) 0.0017 0.9986 -0.0002 0.0450 -0.0271 -0.0053 1359. (0.00022) RY*( 2) H 107 s( 23.38%)p 3.28( 76.62%) 0.0015 0.0332 0.4824 -0.7002 -0.0444 0.5234 1360. (0.00020) RY*( 3) H 107 s( 75.73%)p 0.32( 24.27%) -0.0013 -0.0198 0.8700 0.4501 0.0490 -0.1942 1361. (0.00014) RY*( 4) H 107 s( 1.07%)p92.72( 98.93%) -0.0039 0.0146 0.1022 -0.5307 -0.1852 -0.8206 1362. (0.00008) RY*( 5) H 107 s( 0.12%)p99.99( 99.88%) 1363. (0.00292) RY*( 1) C 108 s( 1.63%)p55.53( 90.52%)d 4.82( 7.85%) 0.0000 -0.0031 0.1276 0.0015 -0.0065 -0.1603 0.0101 0.0016 -0.0122 0.0016 -0.0193 0.9375 -0.0024 0.0242 0.0040 -0.2537 -0.0551 -0.0104 -0.0287 0.0905 -0.0071 -0.0273 0.0248 1364. (0.00232) RY*( 2) C 108 s( 8.80%)p 9.71( 85.39%)d 0.66( 5.82%) 0.0000 0.0091 0.2964 0.0015 -0.0039 -0.2559 0.0291 0.0118 -0.8804 -0.0184 0.0040 -0.1091 0.0075 0.1563 0.1148 0.0025 -0.0059 0.0952 0.0011 0.0829 -0.0130 -0.0169 0.0643 1365. (0.00074) RY*( 3) C 108 s( 36.95%)p 1.62( 59.91%)d 0.08( 3.14%) 0.0000 0.0115 0.6074 -0.0220 -0.0179 -0.6355 -0.0481 -0.0008 0.3942 0.0646 0.0031 -0.1775 -0.0399 -0.0214 -0.1172 0.0488 -0.0229 0.0052 -0.0299 -0.0011 0.0342 -0.1026 0.0403 1366. (0.00026) RY*( 4) C 108 s( 6.43%)p 1.94( 12.47%)d12.61( 81.10%) 0.0000 -0.0032 0.2522 -0.0262 -0.0048 0.2244 -0.2174 0.0030 -0.0098 0.1498 -0.0017 -0.0660 -0.0125 -0.6339 0.3169 -0.2332 0.2247 0.1348 -0.1874 0.3237 -0.2097 -0.0286 -0.0321 1367. (0.00018) RY*( 5) C 108 s( 1.74%)p11.80( 20.55%)d44.63( 77.71%) 0.0000 -0.0031 0.1290 -0.0275 -0.0067 0.2589 -0.3141 -0.0195 -0.0807 0.1754 -0.0085 -0.0272 -0.0357 0.0921 -0.3022 -0.0738 0.0087 -0.5253 0.1906 0.1324 -0.0167 -0.5190 0.2687 1368. (0.00013) RY*( 6) C 108 s( 5.70%)p 5.20( 29.63%)d11.35( 64.67%) 0.0000 -0.0056 0.2275 -0.0720 -0.0025 0.2412 -0.4470 0.0013 -0.0385 0.0366 0.0124 0.1720 -0.0758 -0.0437 -0.0520 0.6282 -0.4142 0.1786 -0.0320 -0.0146 0.0276 0.1030 -0.1772 1369. (0.00013) RY*( 7) C 108 s( 26.67%)p 0.73( 19.41%)d 2.02( 53.91%) 0.0000 -0.0132 0.5163 0.0038 0.0220 0.4367 -0.0210 0.0021 0.0090 -0.0463 0.0002 -0.0152 0.0071 0.1946 -0.1419 -0.3105 0.2194 0.0147 -0.0004 -0.4395 0.1533 0.3393 -0.0681 1370. (0.00008) RY*( 8) C 108 s( 1.07%)p23.33( 24.88%)d69.44( 74.05%) 1371. (0.00004) RY*( 9) C 108 s( 9.93%)p 3.40( 33.76%)d 5.67( 56.30%) 1372. (0.00004) RY*(10) C 108 s( 0.11%)p99.99( 22.02%)d99.99( 77.87%) 1373. (0.00001) RY*(11) C 108 s( 0.83%)p83.03( 69.19%)d35.98( 29.98%) 1374. (0.00001) RY*(12) C 108 s( 0.52%)p13.68( 7.08%)d99.99( 92.40%) 1375. (0.00001) RY*(13) C 108 s( 0.02%)p99.99( 97.90%)d99.99( 2.08%) 1376. (0.00000) RY*(14) C 108 s( 0.01%)p17.63( 0.20%)d99.99( 99.79%) 1377. (0.00000) RY*(15) C 108 s( 97.74%)p 0.01( 1.37%)d 0.01( 0.89%) 1378. (0.00000) RY*(16) C 108 s( 0.01%)p39.14( 0.45%)d99.99( 99.54%) 1379. (0.00001) RY*(17) C 108 s( 1.53%)p15.60( 23.93%)d48.59( 74.53%) 1380. (0.00000) RY*(18) C 108 s( 0.34%)p 4.74( 1.61%)d99.99( 98.05%) 1381. (0.00203) RY*( 1) H 109 s( 98.26%)p 0.02( 1.74%) -0.0014 0.9913 -0.0036 0.1309 0.0013 -0.0159 1382. (0.00025) RY*( 2) H 109 s( 88.52%)p 0.13( 11.48%) 0.0005 0.0395 0.9400 -0.2897 -0.0989 -0.1451 1383. (0.00013) RY*( 3) H 109 s( 0.59%)p99.99( 99.41%) -0.0011 0.0245 0.0729 -0.1734 0.9678 0.1655 1384. (0.00011) RY*( 4) H 109 s( 7.03%)p13.22( 92.97%) 0.0059 -0.0440 0.2614 0.4447 -0.0845 0.8514 1385. (0.00004) RY*( 5) H 109 s( 5.61%)p16.83( 94.39%) 1386. (0.00169) RY*( 1) H 110 s( 98.09%)p 0.02( 1.91%) -0.0029 0.9904 0.0022 0.1009 0.0205 0.0921 1387. (0.00022) RY*( 2) H 110 s( 45.94%)p 1.18( 54.06%) 0.0001 -0.0332 0.6770 0.6304 0.0852 -0.3687 1388. (0.00013) RY*( 3) H 110 s( 28.89%)p 2.46( 71.11%) -0.0003 -0.0275 0.5367 -0.1565 -0.5872 0.5847 1389. (0.00009) RY*( 4) H 110 s( 25.67%)p 2.90( 74.33%) 1390. (0.00003) RY*( 5) H 110 s( 1.44%)p68.33( 98.56%) 1391. (0.00168) RY*( 1) H 111 s( 97.51%)p 0.03( 2.49%) -0.0036 0.9875 0.0008 0.1267 -0.0772 0.0533 1392. (0.00023) RY*( 2) H 111 s( 62.08%)p 0.61( 37.92%) 0.0003 -0.0304 0.7873 0.4650 0.1153 -0.3869 1393. (0.00014) RY*( 3) H 111 s( 32.94%)p 2.04( 67.06%) 0.0006 0.0785 0.5686 -0.7855 -0.1714 0.1557 1394. (0.00012) RY*( 4) H 111 s( 5.00%)p19.00( 95.00%) 0.0012 -0.0442 0.2192 0.2339 0.4100 0.8528 1395. (0.00002) RY*( 5) H 111 s( 2.49%)p39.17( 97.51%) 1396. (0.00275) RY*( 1) C 112 s( 0.30%)p99.99( 93.03%)d22.62( 6.68%) 0.0000 -0.0054 0.0540 0.0014 -0.0093 0.8632 0.0095 -0.0006 0.2240 -0.0058 -0.0143 0.3668 0.0046 0.0441 0.0082 -0.1481 -0.0244 -0.0414 0.0034 0.1110 0.0626 -0.1496 -0.0433 1397. (0.00201) RY*( 2) C 112 s( 2.37%)p38.69( 91.84%)d 2.44( 5.79%) 0.0000 0.0048 0.1539 0.0055 -0.0012 0.2995 0.0170 0.0116 -0.8849 -0.0321 -0.0004 -0.2103 0.0064 0.0148 -0.0345 -0.0773 0.0045 0.1657 0.1084 0.0702 0.0539 0.0578 -0.0085 1398. (0.00085) RY*( 3) C 112 s( 59.96%)p 0.64( 38.26%)d 0.03( 1.78%) 0.0000 0.0120 0.7742 -0.0051 0.0055 0.0845 0.0112 0.0033 0.2968 0.0551 -0.0092 -0.5273 -0.0779 0.0232 0.0212 -0.0996 0.0319 0.0282 -0.0599 0.0097 0.0257 0.0270 -0.0074 1399. (0.00028) RY*( 4) C 112 s( 31.13%)p 1.82( 56.78%)d 0.39( 12.09%) 0.0000 -0.0180 0.5571 -0.0255 -0.0093 -0.2570 0.0601 -0.0100 -0.2007 0.0588 0.0111 0.6367 -0.2207 -0.1226 0.0415 0.1951 -0.0937 -0.1620 0.0282 0.0486 -0.0202 -0.1658 0.0023 1400. (0.00023) RY*( 5) C 112 s( 0.12%)p47.79( 5.53%)d99.99( 94.35%) 0.0000 -0.0019 0.0303 0.0154 0.0008 0.0897 -0.0712 -0.0009 0.0668 -0.1328 0.0081 0.0430 0.1350 -0.5695 0.4154 0.2862 -0.1527 0.4945 -0.1194 -0.1041 0.0696 0.1958 -0.1692 1401. (0.00015) RY*( 6) C 112 s( 0.24%)p34.28( 8.25%)d99.99( 91.51%) 0.0000 -0.0022 0.0030 0.0489 -0.0120 -0.1229 -0.1118 -0.0067 -0.0246 -0.1513 0.0067 -0.0150 0.1759 -0.2495 0.1216 -0.3092 0.3164 0.2050 -0.1274 0.1924 -0.0719 -0.6410 0.3619 1402. (0.00013) RY*( 7) C 112 s( 2.09%)p12.29( 25.70%)d34.51( 72.21%) 0.0000 -0.0020 0.1284 0.0665 -0.0126 -0.0896 -0.0339 0.0192 0.1024 -0.2404 0.0063 0.0875 0.4139 0.3871 -0.2987 0.2801 -0.1866 0.4177 0.1970 0.3841 -0.0450 -0.0593 -0.0582 1403. (0.00009) RY*( 8) C 112 s( 0.00%)p 1.00( 19.38%)d 4.16( 80.61%) 1404. (0.00007) RY*( 9) C 112 s( 1.07%)p20.76( 22.28%)d71.44( 76.65%) 1405. (0.00004) RY*(10) C 112 s( 1.33%)p12.66( 16.78%)d61.79( 81.89%) 1406. (0.00003) RY*(11) C 112 s( 1.47%)p25.65( 37.73%)d41.32( 60.80%) 1407. (0.00000) RY*(12) C 112 s( 0.23%)p 8.32( 1.93%)d99.99( 97.83%) 1408. (0.00000) RY*(13) C 112 s( 96.79%)p 0.02( 2.27%)d 0.01( 0.95%) 1409. (0.00001) RY*(14) C 112 s( 0.36%)p99.99( 55.29%)d99.99( 44.34%) 1410. (0.00000) RY*(15) C 112 s( 0.00%)p 1.00( 1.05%)d94.56( 98.95%) 1411. (0.00000) RY*(16) C 112 s( 1.19%)p 5.63( 6.69%)d77.61( 92.13%) 1412. (0.00001) RY*(17) C 112 s( 0.40%)p99.99( 92.86%)d16.77( 6.74%) 1413. (0.00001) RY*(18) C 112 s( 1.00%)p24.58( 24.64%)d74.16( 74.35%) 1414. (0.00156) RY*( 1) H 113 s( 96.93%)p 0.03( 3.07%) -0.0038 0.9845 -0.0034 -0.0277 -0.0778 0.1545 1415. (0.00021) RY*( 2) H 113 s( 89.35%)p 0.12( 10.65%) 0.0009 0.0542 0.9437 0.0691 -0.0128 -0.3188 1416. (0.00013) RY*( 3) H 113 s( 5.53%)p17.09( 94.47%) -0.0011 -0.1004 0.2126 -0.8637 -0.1177 0.4299 1417. (0.00012) RY*( 4) H 113 s( 5.30%)p17.86( 94.70%) 0.0023 -0.0537 0.2239 0.3307 0.5875 0.7018 1418. (0.00002) RY*( 5) H 113 s( 2.92%)p33.27( 97.08%) 1419. (0.00179) RY*( 1) H 114 s( 97.98%)p 0.02( 2.02%) -0.0027 0.9899 0.0010 -0.0297 0.0201 0.1374 1420. (0.00017) RY*( 2) H 114 s( 75.38%)p 0.33( 24.62%) 0.0003 -0.0426 0.8672 -0.4318 -0.1021 0.2222 1421. (0.00013) RY*( 3) H 114 s( 17.78%)p 4.62( 82.22%) 0.0005 0.0464 0.4191 0.8503 -0.2951 -0.1098 1422. (0.00011) RY*( 4) H 114 s( 7.34%)p12.62( 92.66%) 0.0019 0.0950 0.2537 -0.0338 0.5672 -0.7770 1423. (0.00003) RY*( 5) H 114 s( 1.54%)p63.80( 98.46%) 1424. (0.00108) RY*( 1) H 115 s( 97.93%)p 0.02( 2.07%) -0.0025 0.9896 -0.0066 -0.1220 -0.0233 0.0728 1425. (0.00024) RY*( 2) H 115 s( 70.20%)p 0.42( 29.80%) -0.0005 0.0487 0.8364 0.0140 0.2600 -0.4798 1426. (0.00015) RY*( 3) H 115 s( 5.37%)p17.61( 94.63%) 0.0016 -0.0043 0.2318 0.0676 -0.9634 -0.1165 1427. (0.00011) RY*( 4) H 115 s( 22.20%)p 3.50( 77.80%) 0.0045 -0.0257 0.4704 0.2630 0.0300 0.8414 1428. (0.00005) RY*( 5) H 115 s( 4.33%)p22.12( 95.67%) 1429. (0.00190) RY*( 1) H 116 s( 99.05%)p 0.01( 0.95%) 0.0017 0.9953 0.0025 0.0832 0.0411 -0.0291 1430. (0.00024) RY*( 2) H 116 s( 7.36%)p12.59( 92.64%) 0.0007 -0.0058 0.2712 0.0364 0.5882 0.7610 1431. (0.00021) RY*( 3) H 116 s( 85.52%)p 0.17( 14.48%) 0.0029 -0.0280 0.9243 0.2281 -0.0523 -0.3001 1432. (0.00006) RY*( 4) H 116 s( 0.01%)p 1.00( 99.99%) 1433. (0.00004) RY*( 5) H 116 s( 8.09%)p11.37( 91.91%) 1434. (0.00200) RY*( 1) H 117 s( 98.99%)p 0.01( 1.01%) 0.0018 0.9949 0.0029 -0.0191 0.0967 -0.0205 1435. (0.00024) RY*( 2) H 117 s( 92.42%)p 0.08( 7.58%) 0.0030 -0.0306 0.9609 -0.0413 0.2618 -0.0746 1436. (0.00023) RY*( 3) H 117 s( 0.01%)p 1.00( 99.99%) -0.0001 0.0084 0.0046 0.8745 -0.0162 -0.4847 1437. (0.00006) RY*( 4) H 117 s( 0.03%)p99.99( 99.97%) 1438. (0.00004) RY*( 5) H 117 s( 8.58%)p10.66( 91.42%) 1439. (0.00190) RY*( 1) H 118 s( 99.05%)p 0.01( 0.95%) 0.0017 0.9953 0.0025 -0.0832 -0.0411 -0.0291 1440. (0.00024) RY*( 2) H 118 s( 7.34%)p12.62( 92.66%) 0.0007 -0.0058 0.2709 -0.0363 -0.5882 0.7611 1441. (0.00021) RY*( 3) H 118 s( 85.53%)p 0.17( 14.47%) 0.0029 -0.0280 0.9244 -0.2281 0.0521 -0.2999 1442. (0.00006) RY*( 4) H 118 s( 0.01%)p 1.00( 99.99%) 1443. (0.00004) RY*( 5) H 118 s( 8.09%)p11.37( 91.91%) 1444. (0.00200) RY*( 1) H 119 s( 98.99%)p 0.01( 1.01%) 0.0018 0.9949 0.0029 0.0191 -0.0967 -0.0205 1445. (0.00024) RY*( 2) H 119 s( 92.42%)p 0.08( 7.58%) 0.0030 -0.0306 0.9609 0.0413 -0.2618 -0.0746 1446. (0.00023) RY*( 3) H 119 s( 0.01%)p 1.00( 99.99%) -0.0001 0.0084 0.0046 -0.8745 0.0162 -0.4847 1447. (0.00006) RY*( 4) H 119 s( 0.03%)p99.99( 99.97%) 1448. (0.00004) RY*( 5) H 119 s( 8.58%)p10.66( 91.42%) 1449. (0.04365) BD*( 1)Sn 1 - P 2 ( 73.36%) 0.8565*Sn 1 s( 5.71%)p16.53( 94.29%) -0.2349 -0.0433 -0.6120 0.0045 -0.3542 -0.0017 -0.6646 -0.0353 ( 26.64%) -0.5161* P 2 s( 10.69%)p 8.30( 88.76%)d 0.05( 0.55%) 0.0000 -0.0001 -0.3255 0.0307 0.0013 0.0000 0.0000 0.6178 -0.0080 -0.0071 0.0007 -0.0001 -0.2032 0.0109 -0.0062 0.0001 0.0003 0.6810 -0.0175 -0.0170 0.0007 -0.0088 0.0070 -0.0568 0.0126 0.0011 0.0011 -0.0152 0.0000 -0.0406 0.0092 1450. (0.04365) BD*( 1)Sn 1 - P 3 ( 73.36%) 0.8565*Sn 1 s( 5.71%)p16.53( 94.29%) 0.2349 0.0433 -0.6120 0.0045 -0.3541 -0.0017 0.6646 0.0353 ( 26.64%) -0.5161* P 3 s( 10.69%)p 8.30( 88.76%)d 0.05( 0.55%) 0.0000 0.0001 0.3255 -0.0307 -0.0013 0.0000 0.0000 0.6178 -0.0080 -0.0071 0.0007 -0.0001 -0.2032 0.0109 -0.0062 0.0001 -0.0003 -0.6810 0.0175 0.0170 -0.0007 0.0088 -0.0070 -0.0568 0.0126 0.0011 0.0011 0.0152 0.0000 0.0406 -0.0092 1451. (0.05574) BD*( 1) P 2 - C 4 ( 63.41%) 0.7963* P 2 s( 17.58%)p 4.65( 81.66%)d 0.04( 0.76%) 0.0000 -0.0001 0.4166 0.0476 -0.0009 0.0000 0.0002 0.7226 0.0187 0.0156 -0.0007 0.0001 0.4221 0.0380 0.0150 -0.0002 0.0000 -0.3374 0.0135 -0.0057 0.0004 0.0432 0.0146 -0.0580 0.0014 -0.0234 -0.0067 0.0325 0.0082 -0.0204 -0.0035 ( 36.59%) -0.6049* C 4 s( 27.62%)p 2.61( 72.20%)d 0.01( 0.18%) -0.0001 0.5251 -0.0209 -0.0013 -0.7191 0.0384 0.0025 -0.3969 0.0336 0.0006 0.2117 0.0016 -0.0015 0.0248 0.0016 -0.0149 -0.0014 -0.0162 0.0059 0.0163 -0.0011 -0.0190 0.0029 1452. (0.04707) BD*( 1) P 2 - C 32 ( 65.15%) 0.8071* P 2 s( 14.48%)p 5.85( 84.68%)d 0.06( 0.84%) 0.0000 -0.0005 0.3787 0.0369 -0.0012 0.0000 0.0002 0.1785 -0.0161 -0.0034 0.0000 -0.0002 -0.8675 -0.0321 -0.0235 0.0011 0.0000 -0.2456 -0.0161 -0.0022 0.0001 -0.0167 -0.0063 -0.0114 0.0039 0.0649 0.0013 -0.0549 -0.0137 -0.0225 -0.0024 ( 34.85%) -0.5904* C 32 s( 28.49%)p 2.51( 71.38%)d 0.00( 0.14%) -0.0004 0.5329 -0.0301 -0.0010 -0.0707 0.0148 -0.0004 0.8125 -0.0495 -0.0007 0.2144 0.0014 -0.0001 -0.0128 0.0020 -0.0046 0.0047 0.0175 0.0003 -0.0273 0.0030 -0.0110 -0.0009 1453. (0.05574) BD*( 1) P 3 - C 60 ( 63.41%) 0.7963* P 3 s( 17.58%)p 4.65( 81.66%)d 0.04( 0.76%) 0.0000 -0.0001 0.4166 0.0476 -0.0009 0.0000 -0.0002 -0.7226 -0.0187 -0.0156 0.0007 -0.0001 -0.4221 -0.0380 -0.0150 0.0002 0.0000 -0.3373 0.0135 -0.0057 0.0004 0.0432 0.0146 0.0580 -0.0014 0.0234 0.0067 0.0325 0.0082 -0.0204 -0.0035 ( 36.59%) -0.6049* C 60 s( 27.62%)p 2.61( 72.20%)d 0.01( 0.18%) -0.0001 0.5251 -0.0209 -0.0013 0.7191 -0.0384 -0.0025 0.3969 -0.0335 -0.0006 0.2117 0.0016 -0.0015 0.0248 0.0016 0.0149 0.0014 0.0162 -0.0059 0.0163 -0.0011 -0.0190 0.0029 1454. (0.04707) BD*( 1) P 3 - C 88 ( 65.15%) 0.8071* P 3 s( 14.48%)p 5.85( 84.68%)d 0.06( 0.84%) 0.0000 0.0005 -0.3787 -0.0369 0.0012 0.0000 0.0002 0.1785 -0.0161 -0.0034 0.0000 -0.0002 -0.8675 -0.0321 -0.0235 0.0011 0.0000 0.2457 0.0161 0.0022 -0.0001 0.0167 0.0063 -0.0114 0.0039 0.0649 0.0013 0.0549 0.0137 0.0225 0.0024 ( 34.85%) -0.5904* C 88 s( 28.49%)p 2.51( 71.38%)d 0.00( 0.14%) 0.0004 -0.5329 0.0301 0.0010 -0.0707 0.0148 -0.0004 0.8125 -0.0495 -0.0007 -0.2144 -0.0014 0.0001 0.0128 -0.0020 -0.0046 0.0047 0.0175 0.0003 0.0273 -0.0030 0.0110 0.0009 1455. (0.03287) BD*( 1) C 4 - C 5 ( 50.01%) 0.7072* C 4 s( 35.84%)p 1.79( 64.07%)d 0.00( 0.09%) 0.0000 0.5985 0.0151 0.0005 0.6877 0.0126 0.0024 -0.3087 -0.0037 0.0003 0.2690 0.0070 0.0002 0.0009 -0.0094 0.0061 0.0071 -0.0136 0.0016 0.0174 0.0049 -0.0137 -0.0010 ( 49.99%) -0.7071* C 5 s( 35.37%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5946 0.0119 -0.0005 -0.7164 -0.0074 -0.0019 0.2408 -0.0087 0.0015 -0.2727 0.0092 -0.0007 -0.0089 -0.0046 0.0101 0.0046 -0.0116 0.0071 0.0091 0.0058 -0.0068 -0.0011 1456. (0.03395) BD*( 1) C 4 - C 11 ( 50.16%) 0.7082* C 4 s( 36.29%)p 1.75( 63.63%)d 0.00( 0.08%) 0.0000 0.6023 0.0141 0.0008 -0.0540 -0.0051 0.0007 0.6554 0.0135 0.0011 -0.4512 -0.0013 -0.0006 0.0065 -0.0026 -0.0037 0.0008 -0.0208 -0.0068 -0.0055 -0.0099 -0.0105 0.0025 ( 49.84%) -0.7060* C 11 s( 35.53%)p 1.81( 64.41%)d 0.00( 0.06%) 0.0000 0.5960 0.0101 -0.0007 -0.0160 -0.0135 0.0003 -0.6857 0.0041 -0.0012 0.4164 0.0036 0.0014 -0.0032 0.0024 0.0026 -0.0022 -0.0178 -0.0026 -0.0068 -0.0103 -0.0063 0.0040 1457. (0.39825) BD*( 2) C 4 - C 11 ( 47.18%) 0.6869* C 4 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0003 0.0015 -0.0096 0.0002 0.0687 0.0042 -0.0001 -0.5622 -0.0151 -0.0014 -0.8236 -0.0193 -0.0025 0.0014 -0.0027 0.0004 -0.0033 -0.0033 -0.0045 0.0031 0.0046 0.0066 0.0061 ( 52.82%) -0.7268* C 11 s( 0.02%)p99.99( 99.96%)d 1.47( 0.03%) -0.0002 -0.0113 -0.0073 -0.0005 0.0249 0.0011 0.0000 -0.5265 -0.0025 0.0004 -0.8494 -0.0181 -0.0007 -0.0043 -0.0008 -0.0061 -0.0008 0.0072 0.0018 -0.0066 -0.0016 -0.0090 -0.0054 1458. (0.02825) BD*( 1) C 5 - C 6 ( 49.66%) 0.7047* C 5 s( 33.25%)p 2.01( 66.67%)d 0.00( 0.08%) 0.0001 -0.5766 -0.0048 -0.0010 -0.6901 -0.0120 -0.0015 -0.3739 0.0010 -0.0002 0.2248 -0.0058 0.0001 -0.0143 -0.0066 0.0082 0.0052 0.0141 -0.0073 -0.0073 -0.0046 0.0093 0.0018 ( 50.34%) -0.7095* C 6 s( 36.82%)p 1.71( 63.11%)d 0.00( 0.08%) -0.0001 -0.6068 -0.0041 0.0009 0.6621 -0.0100 0.0009 0.3666 0.0106 -0.0009 -0.2409 -0.0107 0.0005 -0.0106 -0.0066 0.0047 0.0051 0.0124 -0.0037 -0.0147 -0.0018 0.0131 0.0004 1459. (0.34019) BD*( 2) C 5 - C 6 ( 51.12%) 0.7150* C 5 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0029 0.0067 0.0006 -0.0857 -0.0017 -0.0002 0.6277 0.0042 0.0005 0.7735 0.0007 -0.0007 0.0033 0.0034 0.0076 0.0036 0.0022 0.0019 -0.0068 -0.0017 -0.0121 -0.0015 ( 48.88%) -0.6992* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0036 0.0033 0.0006 -0.0582 -0.0021 -0.0005 0.6157 -0.0011 0.0038 0.7856 -0.0006 0.0044 -0.0099 -0.0018 -0.0132 -0.0023 -0.0031 0.0007 0.0032 0.0002 0.0009 -0.0004 1460. (0.03524) BD*( 1) C 5 - C 12 ( 49.52%) 0.7037* C 5 s( 31.33%)p 2.19( 68.64%)d 0.00( 0.04%) 0.0000 -0.5596 0.0119 0.0005 -0.0496 0.0054 0.0006 0.6382 -0.0211 -0.0007 -0.5254 0.0145 0.0003 0.0030 0.0009 -0.0048 0.0014 0.0151 0.0017 0.0005 0.0091 0.0016 -0.0046 ( 50.48%) -0.7105* C 12 s( 27.46%)p 2.64( 72.48%)d 0.00( 0.06%) -0.0003 -0.5240 -0.0026 -0.0006 0.0598 0.0019 -0.0005 -0.6253 0.0040 0.0002 0.5746 -0.0017 -0.0003 0.0024 -0.0007 -0.0031 -0.0003 0.0214 0.0011 0.0118 0.0034 -0.0039 -0.0006 1461. (0.01770) BD*( 1) C 6 - H 7 ( 39.85%) 0.6313* C 6 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.05%) 0.0005 -0.5205 0.0206 0.0003 -0.7460 0.0018 0.0054 0.2959 -0.0119 -0.0012 -0.2896 0.0097 0.0015 0.0104 0.0053 -0.0095 -0.0041 0.0086 -0.0035 -0.0110 -0.0035 0.0085 0.0003 ( 60.15%) -0.7755* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0014 0.0124 -0.0058 0.0050 1462. (0.01660) BD*( 1) C 6 - C 8 ( 49.75%) 0.7054* C 6 s( 35.91%)p 1.78( 64.01%)d 0.00( 0.08%) 0.0001 0.5989 0.0194 0.0013 0.0225 0.0443 -0.0011 0.6306 0.0113 0.0009 -0.4897 -0.0031 -0.0008 -0.0048 0.0014 0.0055 -0.0022 -0.0250 -0.0020 -0.0052 -0.0086 -0.0045 0.0040 ( 50.25%) -0.7088* C 8 s( 36.18%)p 1.76( 63.74%)d 0.00( 0.08%) 0.0001 0.6014 0.0126 0.0002 0.0516 -0.0429 -0.0018 -0.6454 0.0061 0.0001 0.4650 -0.0063 -0.0001 0.0042 -0.0018 -0.0025 0.0010 -0.0250 -0.0008 -0.0068 -0.0077 -0.0046 0.0041 1463. (0.01645) BD*( 1) C 8 - C 9 ( 50.27%) 0.7090* C 8 s( 36.06%)p 1.77( 63.86%)d 0.00( 0.08%) 0.0001 0.6004 0.0121 0.0004 -0.6840 -0.0119 -0.0008 0.3193 -0.0345 -0.0014 -0.2584 0.0240 0.0010 -0.0081 -0.0063 0.0066 0.0044 -0.0108 0.0044 0.0175 0.0013 -0.0142 0.0009 ( 49.73%) -0.7052* C 9 s( 35.98%)p 1.78( 63.93%)d 0.00( 0.08%) 0.0001 0.5995 0.0196 0.0011 0.7180 0.0291 0.0003 -0.2872 0.0284 -0.0009 0.1986 -0.0183 0.0007 -0.0128 -0.0051 0.0095 0.0036 -0.0162 0.0058 0.0081 0.0054 -0.0119 -0.0002 1464. (0.34529) BD*( 2) C 8 - C 9 ( 50.60%) 0.7113* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0045 0.0024 0.0000 -0.0287 -0.0001 -0.0005 0.5855 0.0022 0.0049 0.8100 0.0037 0.0072 -0.0084 -0.0032 -0.0116 -0.0047 -0.0001 0.0003 0.0004 -0.0004 0.0003 -0.0017 ( 49.40%) -0.7029* C 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 0.0037 0.0016 0.0000 -0.0031 0.0005 0.0005 0.5688 -0.0011 0.0038 0.8223 -0.0011 0.0056 0.0027 0.0035 0.0039 0.0048 -0.0050 -0.0008 0.0057 0.0009 0.0101 0.0025 1465. (0.01577) BD*( 1) C 8 - H 116 ( 39.93%) 0.6319* C 8 s( 27.62%)p 2.62( 72.33%)d 0.00( 0.05%) 0.0004 -0.5251 0.0213 0.0005 -0.7254 -0.0122 0.0061 -0.3701 -0.0064 0.0032 0.2447 0.0039 -0.0021 -0.0133 -0.0046 0.0082 0.0035 0.0073 -0.0030 -0.0103 -0.0019 0.0095 0.0001 ( 60.07%) -0.7750* H 116 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0013 0.0134 0.0068 -0.0046 1466. (0.01742) BD*( 1) C 9 - H 10 ( 39.94%) 0.6320* C 9 s( 27.14%)p 2.68( 72.81%)d 0.00( 0.05%) 0.0004 -0.5205 0.0216 0.0005 0.0197 -0.0126 0.0009 -0.7003 0.0076 0.0051 0.4868 -0.0053 -0.0034 0.0013 0.0001 -0.0013 0.0003 0.0191 0.0025 0.0091 0.0075 0.0032 -0.0030 ( 60.06%) -0.7750* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0014 -0.0007 0.0123 -0.0084 1467. (0.02759) BD*( 1) C 9 - C 11 ( 50.41%) 0.7100* C 9 s( 36.74%)p 1.72( 63.18%)d 0.00( 0.08%) 0.0001 0.6062 0.0049 -0.0006 -0.6947 -0.0087 0.0009 -0.3198 0.0126 -0.0010 0.2159 -0.0102 0.0005 0.0125 0.0061 -0.0079 -0.0042 -0.0158 0.0047 0.0089 0.0032 -0.0125 0.0001 ( 49.59%) -0.7042* C 11 s( 33.13%)p 2.02( 66.79%)d 0.00( 0.08%) -0.0002 0.5756 0.0062 0.0011 0.7046 0.0034 0.0013 0.3574 0.0106 0.0012 -0.2085 -0.0071 -0.0013 0.0086 0.0101 -0.0056 -0.0062 -0.0102 0.0048 0.0150 0.0014 -0.0137 0.0013 1468. (0.03542) BD*( 1) C 11 - C 22 ( 49.68%) 0.7049* C 11 s( 31.26%)p 2.20( 68.71%)d 0.00( 0.04%) -0.0001 -0.5590 0.0113 0.0004 0.7081 -0.0201 -0.0003 -0.3523 0.0095 0.0008 0.2467 -0.0140 -0.0008 0.0071 0.0070 -0.0058 -0.0036 0.0110 -0.0050 -0.0030 -0.0042 0.0071 -0.0002 ( 50.32%) -0.7093* C 22 s( 27.67%)p 2.61( 72.26%)d 0.00( 0.07%) -0.0003 -0.5261 -0.0020 -0.0008 -0.7184 0.0022 0.0002 0.3816 -0.0002 -0.0012 -0.2466 -0.0034 0.0001 0.0170 0.0017 -0.0109 -0.0017 0.0055 -0.0023 -0.0108 -0.0014 0.0092 0.0003 1469. (0.02621) BD*( 1) C 12 - H 13 ( 39.01%) 0.6246* C 12 s( 21.48%)p 3.65( 78.44%)d 0.00( 0.08%) -0.0002 0.4632 -0.0171 -0.0007 -0.8156 0.0199 0.0005 -0.2764 -0.0016 0.0009 0.2058 0.0053 -0.0004 0.0116 0.0009 -0.0088 -0.0007 -0.0023 -0.0002 0.0201 0.0040 -0.0124 -0.0019 ( 60.99%) -0.7809* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0008 0.0012 0.0132 0.0035 -0.0021 1470. (0.01862) BD*( 1) C 12 - C 14 ( 49.19%) 0.7013* C 12 s( 25.81%)p 2.87( 74.15%)d 0.00( 0.04%) -0.0002 -0.5079 -0.0093 0.0000 -0.4366 0.0086 -0.0020 0.6723 0.0180 0.0016 0.3139 -0.0019 0.0017 0.0132 0.0013 0.0070 -0.0017 -0.0106 0.0015 0.0043 -0.0018 0.0058 -0.0011 ( 50.81%) -0.7128* C 14 s( 30.32%)p 2.30( 69.62%)d 0.00( 0.06%) -0.0006 -0.5506 -0.0051 -0.0015 0.4092 -0.0010 0.0030 -0.6650 -0.0053 0.0027 -0.2940 0.0102 0.0017 0.0167 0.0004 0.0069 0.0005 -0.0111 -0.0006 0.0095 -0.0002 0.0079 -0.0001 1471. (0.01842) BD*( 1) C 12 - C 18 ( 49.23%) 0.7016* C 12 s( 25.25%)p 2.96( 74.71%)d 0.00( 0.04%) -0.0002 -0.5025 -0.0083 -0.0001 -0.3724 0.0124 -0.0009 -0.2824 0.0055 -0.0014 -0.7267 -0.0179 -0.0019 -0.0065 0.0006 -0.0115 -0.0007 -0.0094 0.0016 -0.0004 0.0025 -0.0095 0.0020 ( 50.77%) -0.7125* C 18 s( 30.63%)p 2.26( 69.30%)d 0.00( 0.07%) -0.0006 -0.5534 -0.0053 -0.0016 0.3439 -0.0039 0.0008 0.2678 -0.0066 -0.0002 0.7091 0.0076 -0.0033 -0.0058 0.0005 -0.0151 0.0005 -0.0121 0.0003 0.0000 -0.0008 -0.0171 0.0019 1472. (0.00700) BD*( 1) C 14 - H 15 ( 39.59%) 0.6292* C 14 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.09%) 0.0000 0.4906 -0.0019 -0.0003 -0.4116 -0.0115 0.0012 -0.3597 0.0136 0.0036 -0.6777 -0.0026 0.0037 0.0087 0.0024 0.0209 0.0004 0.0147 0.0011 0.0037 -0.0006 0.0119 0.0010 ( 60.41%) -0.7772* H 15 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0005 0.0002 0.0056 0.0056 0.0092 1473. (0.00782) BD*( 1) C 14 - H 16 ( 40.22%) 0.6342* C 14 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) -0.0001 0.4762 0.0008 -0.0005 0.0841 -0.0047 0.0006 -0.6164 0.0067 -0.0023 0.6206 0.0126 0.0018 -0.0006 -0.0010 0.0009 0.0022 -0.0247 -0.0020 -0.0090 -0.0022 0.0128 -0.0025 ( 59.78%) -0.7731* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0004 -0.0015 0.0111 -0.0113 1474. (0.00976) BD*( 1) C 14 - H 17 ( 40.51%) 0.6364* C 14 s( 22.89%)p 3.37( 77.02%)d 0.00( 0.09%) 0.0000 -0.4784 0.0029 0.0007 -0.8091 0.0037 -0.0043 -0.2176 -0.0141 0.0021 0.2607 -0.0045 0.0009 -0.0177 0.0023 0.0116 0.0022 0.0072 -0.0011 -0.0172 -0.0034 0.0106 0.0007 ( 59.49%) -0.7713* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 0.0144 0.0029 -0.0046 1475. (0.00950) BD*( 1) C 18 - H 19 ( 40.45%) 0.6360* C 18 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 -0.4811 0.0026 0.0006 -0.8271 0.0030 -0.0017 -0.2604 0.0054 -0.0003 0.1245 0.0163 -0.0015 -0.0116 -0.0026 0.0130 -0.0026 0.0049 -0.0011 -0.0197 -0.0019 0.0127 0.0020 ( 59.55%) -0.7717* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 0.0147 0.0054 -0.0019 1476. (0.00714) BD*( 1) C 18 - H 20 ( 40.33%) 0.6350* C 18 s( 22.86%)p 3.37( 77.06%)d 0.00( 0.09%) -0.0001 0.4781 0.0001 -0.0004 0.0130 -0.0036 0.0006 -0.6347 -0.0110 0.0005 0.6060 -0.0091 0.0005 0.0017 -0.0017 -0.0024 0.0013 -0.0242 -0.0025 -0.0163 0.0008 0.0000 0.0032 ( 59.67%) -0.7725* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0003 -0.0004 0.0112 -0.0110 1477. (0.00640) BD*( 1) C 18 - H 21 ( 40.00%) 0.6324* C 18 s( 23.32%)p 3.28( 76.59%)d 0.00( 0.09%) 0.0001 -0.4829 0.0016 0.0005 0.4431 0.0097 0.0002 -0.6756 -0.0023 -0.0004 -0.3362 0.0103 -0.0018 0.0221 0.0002 0.0091 0.0014 -0.0093 -0.0038 0.0060 0.0025 0.0126 -0.0020 ( 60.00%) -0.7746* H 21 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0002 -0.0085 0.0119 0.0052 1478. (0.02604) BD*( 1) C 22 - H 23 ( 39.30%) 0.6269* C 22 s( 21.44%)p 3.66( 78.47%)d 0.00( 0.08%) -0.0002 0.4628 -0.0166 -0.0008 -0.6825 0.0034 0.0018 -0.3762 0.0204 -0.0010 0.4206 -0.0063 -0.0001 0.0161 0.0024 -0.0183 -0.0017 -0.0119 -0.0025 0.0087 -0.0001 -0.0031 -0.0002 ( 60.70%) -0.7791* H 23 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0020 0.0010 0.0092 0.0055 -0.0084 1479. (0.01803) BD*( 1) C 22 - C 24 ( 48.97%) 0.6998* C 22 s( 25.62%)p 2.90( 74.35%)d 0.00( 0.04%) -0.0002 -0.5060 -0.0098 -0.0001 -0.0053 0.0185 -0.0011 -0.8379 -0.0027 -0.0025 -0.2021 -0.0088 -0.0011 -0.0020 -0.0003 0.0000 -0.0022 -0.0078 0.0019 0.0146 -0.0018 0.0079 -0.0010 ( 51.03%) -0.7144* C 24 s( 30.38%)p 2.29( 69.55%)d 0.00( 0.07%) -0.0006 -0.5511 -0.0061 -0.0015 -0.0264 -0.0077 0.0020 0.8093 0.0013 -0.0018 0.1996 -0.0009 -0.0016 0.0024 -0.0005 -0.0004 0.0005 -0.0120 0.0011 0.0210 -0.0005 0.0107 -0.0005 1480. (0.02022) BD*( 1) C 22 - C 28 ( 49.25%) 0.7018* C 22 s( 25.27%)p 2.96( 74.69%)d 0.00( 0.04%) -0.0002 -0.5026 -0.0082 0.0000 0.1286 0.0157 -0.0004 0.0982 0.0007 0.0009 0.8488 0.0052 0.0033 -0.0007 0.0024 -0.0027 0.0014 -0.0042 0.0010 0.0004 0.0015 -0.0183 0.0021 ( 50.75%) -0.7124* C 28 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) -0.0006 -0.5488 -0.0046 -0.0016 -0.1212 -0.0008 0.0014 -0.0913 0.0094 0.0019 -0.8216 0.0009 0.0016 -0.0008 0.0000 -0.0083 0.0010 -0.0047 -0.0001 0.0000 -0.0005 -0.0240 -0.0001 1481. (0.00652) BD*( 1) C 24 - H 25 ( 39.91%) 0.6318* C 24 s( 23.41%)p 3.27( 76.50%)d 0.00( 0.09%) 0.0001 -0.4838 0.0014 0.0004 -0.1501 -0.0045 -0.0016 -0.1237 0.0137 -0.0025 -0.8526 -0.0032 0.0004 -0.0012 0.0002 -0.0071 -0.0017 0.0005 -0.0038 -0.0026 0.0006 -0.0280 -0.0018 ( 60.09%) -0.7752* H 25 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0003 0.0019 0.0016 0.0152 1482. (0.00696) BD*( 1) C 24 - H 26 ( 39.97%) 0.6322* C 24 s( 22.98%)p 3.35( 76.93%)d 0.00( 0.09%) 0.0001 -0.4793 0.0009 0.0005 0.7847 0.0061 0.0005 -0.3457 0.0092 -0.0018 0.1839 0.0081 0.0003 0.0131 0.0033 -0.0114 0.0001 0.0044 0.0003 -0.0220 0.0013 0.0109 0.0013 ( 60.03%) -0.7748* H 26 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0003 -0.0137 0.0057 -0.0026 1483. (0.01024) BD*( 1) C 24 - H 27 ( 40.46%) 0.6361* C 24 s( 23.19%)p 3.31( 76.72%)d 0.00( 0.09%) 0.0000 -0.4816 0.0024 0.0005 -0.5999 -0.0025 0.0004 -0.4569 0.0153 -0.0019 0.4453 0.0081 0.0001 -0.0150 -0.0031 0.0195 0.0005 0.0125 0.0018 -0.0103 0.0021 0.0000 0.0020 ( 59.54%) -0.7716* H 27 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0006 0.0109 0.0091 -0.0076 1484. (0.01134) BD*( 1) C 28 - H 29 ( 40.08%) 0.6331* C 28 s( 23.05%)p 3.33( 76.86%)d 0.00( 0.09%) 0.0000 -0.4802 0.0007 0.0005 -0.6231 -0.0065 0.0003 -0.4126 -0.0053 -0.0005 0.4580 -0.0144 0.0020 -0.0180 -0.0009 0.0164 0.0032 0.0106 0.0020 -0.0089 0.0002 0.0096 -0.0032 ( 59.92%) -0.7741* H 29 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0021 -0.0006 0.0117 0.0069 -0.0087 1485. (0.00778) BD*( 1) C 28 - H 30 ( 39.98%) 0.6323* C 28 s( 22.81%)p 3.38( 77.10%)d 0.00( 0.09%) -0.0001 0.4776 -0.0002 -0.0004 -0.7720 -0.0041 0.0003 0.3406 0.0019 0.0011 -0.2426 0.0130 -0.0010 -0.0172 -0.0015 0.0065 0.0037 -0.0039 -0.0013 0.0167 0.0007 -0.0144 -0.0003 ( 60.02%) -0.7747* H 30 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0004 0.0135 -0.0062 0.0049 1486. (0.00773) BD*( 1) C 28 - H 31 ( 40.16%) 0.6337* C 28 s( 23.96%)p 3.17( 75.94%)d 0.00( 0.10%) 0.0000 0.4895 -0.0024 -0.0005 0.0062 0.0001 0.0015 -0.8392 -0.0091 0.0002 -0.2342 0.0134 -0.0033 0.0002 -0.0009 -0.0025 0.0015 0.0083 0.0023 -0.0234 -0.0026 -0.0181 0.0025 ( 59.84%) -0.7736* H 31 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0006 0.0003 -0.0007 0.0142 0.0044 1487. (0.03365) BD*( 1) C 32 - C 33 ( 50.19%) 0.7084* C 32 s( 35.08%)p 1.85( 64.83%)d 0.00( 0.09%) -0.0002 0.5920 0.0189 0.0007 -0.3010 -0.0082 -0.0003 -0.5485 -0.0157 -0.0013 0.5060 0.0207 0.0001 0.0101 0.0055 -0.0151 -0.0020 -0.0082 -0.0109 -0.0181 0.0007 -0.0043 0.0013 ( 49.81%) -0.7058* C 33 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5940 0.0132 -0.0009 0.2914 -0.0012 0.0010 0.5858 0.0085 0.0012 -0.4670 0.0116 -0.0020 0.0093 0.0037 -0.0153 0.0055 -0.0132 -0.0067 -0.0084 0.0021 0.0046 -0.0037 1488. (0.03910) BD*( 1) C 32 - C 39 ( 50.26%) 0.7090* C 32 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.07%) -0.0002 0.6021 0.0212 0.0003 0.3656 0.0210 -0.0001 -0.1824 0.0034 -0.0014 -0.6845 -0.0190 -0.0009 -0.0056 -0.0024 -0.0125 -0.0063 0.0127 0.0040 -0.0102 0.0054 0.0112 0.0074 ( 49.74%) -0.7052* C 39 s( 35.59%)p 1.81( 64.35%)d 0.00( 0.06%) -0.0001 0.5964 0.0126 -0.0008 -0.3267 0.0102 -0.0015 0.2585 0.0136 -0.0003 0.6853 0.0012 0.0018 -0.0038 -0.0020 -0.0174 0.0014 0.0047 0.0071 -0.0013 0.0049 0.0138 0.0032 1489. (0.43052) BD*( 2) C 32 - C 39 ( 45.41%) 0.6739* C 32 s( 0.04%)p99.99( 99.93%)d 0.85( 0.03%) 0.0009 -0.0051 0.0191 -0.0003 0.8769 0.0155 0.0009 -0.0456 0.0085 -0.0015 0.4774 -0.0006 0.0012 0.0013 -0.0064 -0.0131 -0.0022 0.0001 -0.0028 -0.0069 0.0044 -0.0029 -0.0054 ( 54.59%) -0.7388* C 39 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0004 -0.0023 0.0036 0.0002 0.9003 0.0139 0.0004 -0.0097 0.0104 0.0001 0.4342 0.0145 -0.0012 -0.0034 0.0012 0.0062 0.0049 0.0000 -0.0006 -0.0088 0.0003 0.0099 0.0041 1490. (0.02860) BD*( 1) C 33 - C 34 ( 49.72%) 0.7051* C 33 s( 33.18%)p 2.01( 66.74%)d 0.00( 0.08%) 0.0001 -0.5760 -0.0057 -0.0013 -0.0768 0.0035 -0.0002 0.7867 0.0120 0.0020 0.2060 -0.0083 -0.0004 0.0057 0.0008 0.0088 -0.0083 -0.0112 -0.0024 0.0196 0.0033 0.0046 0.0079 ( 50.28%) -0.7091* C 34 s( 36.94%)p 1.71( 62.98%)d 0.00( 0.08%) -0.0001 -0.6077 -0.0054 0.0008 0.1066 0.0079 -0.0008 -0.7606 0.0053 -0.0003 -0.1990 -0.0159 0.0006 0.0010 0.0025 0.0094 -0.0050 -0.0037 -0.0044 0.0235 0.0031 0.0066 0.0055 1491. (0.31623) BD*( 2) C 33 - C 34 ( 51.67%) 0.7188* C 33 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0037 0.0051 0.0001 0.8734 0.0041 -0.0004 -0.0444 0.0018 -0.0011 0.4846 -0.0022 -0.0001 -0.0110 -0.0049 -0.0080 0.0011 -0.0056 -0.0032 0.0043 0.0000 -0.0083 -0.0002 ( 48.33%) -0.6952* C 34 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0040 0.0030 0.0005 0.8688 0.0009 0.0052 -0.0109 0.0001 0.0012 0.4946 -0.0012 0.0035 0.0150 0.0023 -0.0022 0.0002 0.0078 0.0013 0.0006 0.0008 -0.0021 -0.0006 1492. (0.03526) BD*( 1) C 33 - C 40 ( 49.10%) 0.7007* C 33 s( 31.47%)p 2.18( 68.49%)d 0.00( 0.04%) 0.0000 -0.5608 0.0138 0.0005 0.3818 -0.0099 -0.0001 -0.1874 0.0054 -0.0004 -0.7094 0.0262 0.0008 -0.0005 0.0030 0.0130 0.0004 0.0003 -0.0046 0.0036 -0.0076 -0.0097 -0.0038 ( 50.90%) -0.7135* C 40 s( 27.25%)p 2.67( 72.68%)d 0.00( 0.07%) -0.0003 -0.5220 -0.0031 -0.0004 -0.3762 0.0054 0.0003 0.1825 -0.0024 0.0011 0.7429 0.0012 -0.0001 0.0042 0.0002 0.0175 0.0001 -0.0079 -0.0021 -0.0043 -0.0026 -0.0159 -0.0001 1493. (0.01774) BD*( 1) C 34 - H 35 ( 39.65%) 0.6296* C 34 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) -0.0005 0.5217 -0.0214 -0.0004 -0.3084 0.0073 0.0016 -0.5970 -0.0015 0.0046 0.5244 -0.0130 -0.0032 0.0082 0.0040 -0.0111 0.0010 -0.0132 -0.0074 -0.0088 0.0010 0.0028 -0.0006 ( 60.35%) -0.7769* H 35 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0014 0.0057 0.0100 -0.0093 1494. (0.01686) BD*( 1) C 34 - C 36 ( 49.78%) 0.7056* C 34 s( 35.66%)p 1.80( 64.25%)d 0.00( 0.08%) -0.0001 -0.5969 -0.0191 -0.0013 -0.3712 0.0003 -0.0006 0.2523 0.0454 -0.0005 0.6626 -0.0029 0.0013 0.0010 0.0037 0.0232 0.0005 -0.0020 -0.0062 0.0039 -0.0058 -0.0136 -0.0040 ( 50.22%) -0.7086* C 36 s( 36.04%)p 1.77( 63.88%)d 0.00( 0.08%) -0.0001 -0.6002 -0.0114 -0.0004 0.3795 -0.0099 -0.0002 -0.1851 -0.0383 -0.0018 -0.6773 0.0180 0.0002 0.0065 0.0014 0.0198 0.0010 -0.0117 -0.0023 0.0069 -0.0071 -0.0099 -0.0045 1495. (0.01680) BD*( 1) C 36 - C 37 ( 50.27%) 0.7090* C 36 s( 36.24%)p 1.76( 63.68%)d 0.00( 0.08%) 0.0001 0.6019 0.0126 0.0004 0.2959 -0.0180 -0.0006 0.5323 0.0235 0.0013 -0.5137 0.0324 0.0009 0.0079 0.0040 -0.0130 0.0016 -0.0145 -0.0069 -0.0171 0.0035 -0.0003 0.0007 ( 49.73%) -0.7052* C 37 s( 35.95%)p 1.78( 63.97%)d 0.00( 0.08%) 0.0001 0.5992 0.0196 0.0015 -0.2550 0.0105 -0.0009 -0.5829 -0.0394 -0.0004 0.4825 -0.0218 0.0014 0.0076 0.0043 -0.0185 0.0031 -0.0131 -0.0082 -0.0103 0.0006 0.0080 -0.0021 1496. (0.32736) BD*( 2) C 36 - C 37 ( 51.00%) 0.7142* C 36 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0007 0.0019 0.0002 0.8709 0.0046 0.0069 -0.0095 0.0006 -0.0001 0.4911 0.0015 0.0042 0.0133 0.0036 -0.0029 -0.0014 0.0068 0.0023 0.0014 0.0018 -0.0028 -0.0025 ( 49.00%) -0.7000* C 37 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 -0.0039 0.0015 -0.0003 0.8820 -0.0028 0.0054 0.0001 0.0000 0.0001 0.4710 -0.0007 0.0023 -0.0004 -0.0043 0.0082 0.0022 -0.0004 -0.0024 -0.0066 -0.0012 0.0099 0.0031 1497. (0.01583) BD*( 1) C 36 - H 119 ( 39.82%) 0.6310* C 36 s( 27.58%)p 2.62( 72.36%)d 0.00( 0.05%) -0.0004 0.5248 -0.0208 -0.0006 0.0959 0.0011 -0.0010 -0.8245 -0.0135 0.0069 -0.1853 -0.0034 0.0015 -0.0033 -0.0017 -0.0034 0.0037 0.0078 0.0027 -0.0186 -0.0026 -0.0080 -0.0041 ( 60.18%) -0.7758* H 119 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0013 -0.0018 0.0153 0.0034 1498. (0.01801) BD*( 1) C 37 - H 38 ( 39.74%) 0.6304* C 37 s( 27.16%)p 2.68( 72.78%)d 0.00( 0.05%) -0.0005 0.5207 -0.0217 -0.0003 0.3884 -0.0055 -0.0022 -0.2330 -0.0098 0.0025 -0.7228 0.0120 0.0046 -0.0034 -0.0023 -0.0160 -0.0017 0.0066 0.0041 -0.0013 0.0052 0.0123 0.0043 ( 60.26%) -0.7763* H 38 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0021 0.0015 -0.0068 0.0034 0.0126 1499. (0.02912) BD*( 1) C 37 - C 39 ( 50.31%) 0.7093* C 37 s( 36.75%)p 1.72( 63.17%)d 0.00( 0.08%) 0.0001 0.6062 0.0052 -0.0011 -0.0751 0.0087 -0.0005 0.7776 0.0031 -0.0005 0.1455 -0.0147 0.0007 -0.0049 -0.0015 -0.0109 0.0054 0.0093 0.0032 -0.0218 -0.0031 -0.0041 -0.0059 ( 49.69%) -0.7049* C 39 s( 32.72%)p 2.05( 67.20%)d 0.00( 0.08%) -0.0002 0.5720 0.0074 0.0012 0.0712 0.0058 0.0006 -0.8002 -0.0095 -0.0012 -0.1622 -0.0114 -0.0006 -0.0009 -0.0037 -0.0061 0.0063 0.0027 0.0066 -0.0236 -0.0010 -0.0083 -0.0064 1500. (0.03580) BD*( 1) C 39 - C 50 ( 49.21%) 0.7015* C 39 s( 31.64%)p 2.16( 68.33%)d 0.00( 0.03%) 0.0001 -0.5623 0.0127 0.0005 -0.2774 0.0046 0.0007 -0.5400 0.0140 -0.0001 0.5605 -0.0206 -0.0004 -0.0019 -0.0049 0.0103 -0.0023 0.0074 0.0080 0.0042 -0.0017 -0.0071 0.0009 ( 50.79%) -0.7127* C 50 s( 27.30%)p 2.66( 72.63%)d 0.00( 0.07%) -0.0002 -0.5225 -0.0039 -0.0004 0.2764 -0.0043 -0.0002 0.5366 -0.0011 0.0005 -0.6016 -0.0038 0.0010 -0.0093 -0.0019 0.0105 -0.0006 0.0197 0.0028 0.0061 -0.0002 -0.0067 0.0007 1501. (0.02551) BD*( 1) C 40 - H 41 ( 38.18%) 0.6179* C 40 s( 21.68%)p 3.61( 78.23%)d 0.00( 0.09%) 0.0002 -0.4653 0.0172 0.0006 0.2181 0.0018 0.0002 -0.8569 0.0164 0.0001 -0.0054 -0.0116 0.0008 0.0104 0.0003 0.0001 0.0004 0.0037 0.0026 0.0228 0.0036 0.0144 0.0018 ( 61.82%) -0.7863* H 41 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0017 -0.0031 0.0134 -0.0012 1502. (0.01742) BD*( 1) C 40 - C 42 ( 49.17%) 0.7012* C 40 s( 25.92%)p 2.86( 74.04%)d 0.00( 0.04%) -0.0002 -0.5091 -0.0094 -0.0001 0.7192 0.0145 0.0010 0.4596 -0.0165 0.0013 -0.1063 -0.0063 -0.0004 -0.0159 -0.0002 0.0028 0.0003 0.0012 0.0001 -0.0049 0.0020 0.0099 -0.0032 ( 50.83%) -0.7130* C 42 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0005 -0.5499 -0.0043 -0.0017 -0.7131 0.0003 0.0028 -0.4166 0.0044 -0.0014 0.1210 0.0112 0.0026 -0.0174 -0.0006 0.0061 -0.0002 0.0024 0.0005 -0.0119 0.0010 0.0112 0.0001 1503. (0.01904) BD*( 1) C 40 - C 46 ( 49.21%) 0.7015* C 40 s( 25.14%)p 2.98( 74.81%)d 0.00( 0.05%) -0.0002 -0.5013 -0.0085 -0.0001 -0.5412 0.0004 -0.0013 0.1382 -0.0158 0.0015 -0.6600 -0.0172 -0.0013 0.0053 0.0006 -0.0171 0.0031 0.0054 0.0017 -0.0078 -0.0020 -0.0061 -0.0004 ( 50.79%) -0.7127* C 46 s( 30.48%)p 2.28( 69.47%)d 0.00( 0.06%) -0.0007 -0.5520 -0.0061 -0.0016 0.5225 -0.0063 -0.0030 -0.1321 0.0049 -0.0042 0.6357 0.0072 -0.0018 0.0035 0.0003 -0.0193 -0.0004 0.0039 0.0009 -0.0085 0.0005 -0.0104 0.0004 1504. (0.00735) BD*( 1) C 42 - H 43 ( 39.85%) 0.6313* C 42 s( 24.17%)p 3.13( 75.74%)d 0.00( 0.09%) 0.0000 0.4917 -0.0024 -0.0004 -0.5514 0.0114 0.0043 0.1020 0.0083 0.0006 -0.6652 -0.0120 0.0023 -0.0033 -0.0016 0.0241 0.0017 -0.0066 0.0011 0.0082 0.0009 0.0129 0.0004 ( 60.15%) -0.7756* H 43 s( 99.99%)p 0.00( 0.01%) 0.9999 -0.0006 0.0004 0.0083 -0.0012 0.0084 1505. (0.00678) BD*( 1) C 42 - H 44 ( 39.92%) 0.6318* C 42 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) -0.0001 0.4752 0.0010 -0.0005 -0.4048 0.0082 -0.0018 0.2785 0.0068 -0.0011 0.7292 0.0070 0.0032 -0.0083 -0.0010 -0.0155 -0.0027 0.0164 -0.0008 -0.0023 0.0028 0.0162 0.0008 ( 60.08%) -0.7751* H 44 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0007 0.0004 0.0078 -0.0046 -0.0136 1506. (0.01101) BD*( 1) C 42 - H 45 ( 40.58%) 0.6371* C 42 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 0.4791 -0.0016 -0.0007 0.1494 0.0150 -0.0013 -0.8586 0.0045 -0.0030 0.0986 -0.0026 0.0014 -0.0148 0.0030 0.0007 0.0003 -0.0030 -0.0018 -0.0220 -0.0028 -0.0123 -0.0018 ( 59.42%) -0.7708* H 45 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0020 0.0006 -0.0016 0.0160 -0.0024 1507. (0.00903) BD*( 1) C 46 - H 47 ( 40.48%) 0.6363* C 46 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 0.4791 -0.0050 -0.0007 0.2550 -0.0093 0.0027 -0.8386 -0.0031 -0.0042 0.0317 -0.0138 0.0015 -0.0105 -0.0031 -0.0026 0.0015 0.0038 -0.0032 -0.0238 0.0002 -0.0146 -0.0012 ( 59.52%) -0.7715* H 47 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 -0.0052 0.0146 -0.0002 1508. (0.00746) BD*( 1) C 46 - H 48 ( 40.24%) 0.6343* C 46 s( 22.78%)p 3.39( 77.14%)d 0.00( 0.09%) 0.0001 -0.4773 -0.0011 0.0004 0.3838 0.0139 0.0013 -0.1849 -0.0023 -0.0008 -0.7679 0.0034 -0.0029 0.0069 -0.0017 0.0221 0.0002 -0.0090 -0.0013 -0.0059 0.0013 -0.0138 -0.0032 ( 59.76%) -0.7731* H 48 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0013 -0.0004 -0.0075 0.0032 0.0143 1509. (0.00713) BD*( 1) C 46 - H 49 ( 40.07%) 0.6330* C 46 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 -0.4873 0.0011 0.0004 -0.7165 0.0037 0.0051 -0.4939 -0.0047 0.0025 0.0635 0.0150 0.0011 -0.0242 -0.0011 0.0058 -0.0003 0.0041 -0.0012 -0.0082 -0.0002 0.0140 0.0015 ( 59.93%) -0.7741* H 49 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0004 0.0107 0.0069 0.0000 1510. (0.02305) BD*( 1) C 50 - H 51 ( 38.57%) 0.6210* C 50 s( 22.16%)p 3.51( 77.76%)d 0.00( 0.08%) 0.0002 -0.4705 0.0165 0.0006 0.2118 -0.0173 0.0014 -0.8242 0.0071 0.0009 -0.2299 0.0152 -0.0002 0.0127 0.0037 0.0044 0.0015 -0.0138 -0.0020 0.0185 0.0016 0.0091 -0.0001 ( 61.43%) -0.7838* H 51 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0013 -0.0008 -0.0024 0.0118 0.0058 1511. (0.02042) BD*( 1) C 50 - C 52 ( 48.64%) 0.6974* C 50 s( 25.52%)p 2.92( 74.43%)d 0.00( 0.04%) -0.0002 -0.5051 -0.0096 -0.0001 -0.8573 -0.0052 -0.0026 0.0442 -0.0189 0.0011 0.0841 -0.0007 0.0000 0.0037 0.0013 0.0030 0.0010 -0.0012 0.0002 -0.0173 -0.0002 0.0100 -0.0028 ( 51.36%) -0.7167* C 52 s( 29.93%)p 2.34( 70.01%)d 0.00( 0.06%) -0.0006 -0.5471 -0.0070 -0.0014 0.8311 -0.0026 -0.0022 -0.0279 0.0063 -0.0032 -0.0923 -0.0073 -0.0031 -0.0002 0.0008 0.0046 0.0004 0.0008 -0.0002 -0.0201 -0.0009 0.0114 0.0004 1512. (0.01773) BD*( 1) C 50 - C 56 ( 49.19%) 0.7014* C 50 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) -0.0001 -0.5000 -0.0068 -0.0001 0.3782 0.0007 0.0014 0.1704 -0.0178 0.0008 0.7597 0.0123 0.0016 -0.0037 -0.0015 -0.0128 0.0030 -0.0068 0.0004 -0.0015 -0.0002 -0.0112 0.0006 ( 50.81%) -0.7128* C 56 s( 30.16%)p 2.31( 69.77%)d 0.00( 0.07%) -0.0005 -0.5491 -0.0021 -0.0016 -0.3546 0.0071 0.0023 -0.1426 0.0046 -0.0011 -0.7427 -0.0062 0.0017 -0.0030 0.0000 -0.0173 0.0005 -0.0052 -0.0006 -0.0039 0.0004 -0.0184 0.0009 1513. (0.00788) BD*( 1) C 52 - H 53 ( 39.27%) 0.6266* C 52 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) 0.0000 -0.4969 0.0017 0.0002 -0.4151 0.0151 0.0038 -0.2227 0.0006 0.0015 -0.7279 -0.0118 0.0033 -0.0051 -0.0011 -0.0181 -0.0024 -0.0117 -0.0003 -0.0033 0.0008 -0.0191 0.0000 ( 60.73%) -0.7793* H 53 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0002 0.0063 0.0039 0.0098 1514. (0.00733) BD*( 1) C 52 - H 54 ( 40.17%) 0.6338* C 52 s( 22.56%)p 3.43( 77.35%)d 0.00( 0.09%) 0.0001 -0.4749 -0.0008 0.0005 -0.2595 0.0122 -0.0015 -0.5456 -0.0039 -0.0015 0.6390 0.0072 0.0023 -0.0042 -0.0037 0.0061 0.0029 0.0246 -0.0001 0.0107 -0.0003 -0.0096 -0.0004 ( 59.83%) -0.7735* H 54 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0011 -0.0004 0.0050 0.0099 -0.0116 1515. (0.00919) BD*( 1) C 52 - H 55 ( 40.59%) 0.6371* C 52 s( 22.77%)p 3.39( 77.13%)d 0.00( 0.09%) 0.0001 -0.4772 0.0042 0.0006 -0.2613 0.0162 -0.0032 0.8067 0.0041 0.0028 0.2280 0.0000 0.0015 0.0075 0.0048 0.0027 0.0009 -0.0116 -0.0010 0.0242 -0.0009 0.0109 0.0011 ( 59.41%) -0.7708* H 55 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0017 -0.0006 0.0052 -0.0141 -0.0039 1516. (0.01060) BD*( 1) C 56 - H 57 ( 40.34%) 0.6352* C 56 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.09%) 0.0000 0.4812 -0.0005 -0.0006 0.2476 0.0091 -0.0003 -0.7749 -0.0007 -0.0008 -0.3247 0.0145 -0.0019 -0.0156 0.0004 -0.0065 -0.0001 0.0113 0.0044 -0.0180 -0.0017 -0.0124 0.0009 ( 59.66%) -0.7724* H 57 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0007 -0.0038 0.0138 0.0064 1517. (0.00707) BD*( 1) C 56 - H 58 ( 40.10%) 0.6332* C 56 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.09%) 0.0001 -0.4758 -0.0005 0.0004 -0.2360 -0.0080 0.0002 -0.6148 -0.0070 -0.0002 0.5820 -0.0092 0.0012 -0.0126 0.0009 0.0108 0.0001 0.0215 0.0032 0.0120 0.0000 0.0016 -0.0030 ( 59.90%) -0.7740* H 58 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0004 0.0042 0.0108 -0.0105 1518. (0.00930) BD*( 1) C 56 - H 59 ( 40.02%) 0.6326* C 56 s( 23.99%)p 3.16( 75.91%)d 0.00( 0.10%) -0.0001 0.4898 -0.0007 -0.0005 -0.8695 -0.0028 -0.0003 0.0044 0.0016 -0.0014 0.0526 0.0158 -0.0022 -0.0020 0.0010 -0.0102 0.0027 -0.0006 0.0002 0.0229 0.0033 -0.0173 0.0009 ( 59.98%) -0.7745* H 59 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0002 0.0152 -0.0008 -0.0007 1519. (0.03287) BD*( 1) C 60 - C 61 ( 50.01%) 0.7072* C 60 s( 35.84%)p 1.79( 64.07%)d 0.00( 0.09%) 0.0000 0.5985 0.0151 0.0005 -0.6877 -0.0126 -0.0024 0.3087 0.0037 -0.0003 0.2690 0.0070 0.0002 0.0009 -0.0094 -0.0061 -0.0071 0.0136 -0.0016 0.0174 0.0049 -0.0137 -0.0010 ( 49.99%) -0.7071* C 61 s( 35.37%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5946 0.0119 -0.0005 0.7163 0.0074 0.0019 -0.2409 0.0087 -0.0015 -0.2727 0.0092 -0.0007 -0.0089 -0.0046 -0.0101 -0.0046 0.0116 -0.0071 0.0091 0.0058 -0.0068 -0.0011 1520. (0.03395) BD*( 1) C 60 - C 67 ( 50.16%) 0.7082* C 60 s( 36.29%)p 1.75( 63.63%)d 0.00( 0.08%) 0.0000 0.6023 0.0141 0.0008 0.0540 0.0051 -0.0007 -0.6554 -0.0135 -0.0011 -0.4512 -0.0013 -0.0006 0.0065 -0.0026 0.0037 -0.0008 0.0208 0.0068 -0.0055 -0.0099 -0.0105 0.0025 ( 49.84%) -0.7060* C 67 s( 35.53%)p 1.81( 64.41%)d 0.00( 0.06%) 0.0000 0.5960 0.0101 -0.0007 0.0160 0.0135 -0.0003 0.6857 -0.0041 0.0012 0.4164 0.0036 0.0014 -0.0032 0.0024 -0.0026 0.0022 0.0178 0.0026 -0.0068 -0.0103 -0.0063 0.0040 1521. (0.39825) BD*( 2) C 60 - C 67 ( 47.18%) 0.6869* C 60 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0003 0.0015 -0.0096 0.0002 -0.0687 -0.0042 0.0001 0.5622 0.0151 0.0014 -0.8236 -0.0193 -0.0025 0.0014 -0.0027 -0.0004 0.0033 0.0033 0.0045 0.0031 0.0046 0.0066 0.0061 ( 52.82%) -0.7268* C 67 s( 0.02%)p99.99( 99.96%)d 1.47( 0.03%) -0.0002 -0.0113 -0.0073 -0.0005 -0.0249 -0.0011 0.0000 0.5265 0.0025 -0.0004 -0.8494 -0.0181 -0.0007 -0.0043 -0.0008 0.0061 0.0008 -0.0072 -0.0018 -0.0066 -0.0016 -0.0090 -0.0054 1522. (0.02825) BD*( 1) C 61 - C 62 ( 49.66%) 0.7047* C 61 s( 33.25%)p 2.01( 66.67%)d 0.00( 0.08%) 0.0001 -0.5766 -0.0048 -0.0010 0.6901 0.0120 0.0015 0.3739 -0.0010 0.0002 0.2248 -0.0058 0.0001 -0.0143 -0.0066 -0.0082 -0.0052 -0.0141 0.0073 -0.0073 -0.0046 0.0093 0.0018 ( 50.34%) -0.7095* C 62 s( 36.82%)p 1.71( 63.11%)d 0.00( 0.08%) -0.0001 -0.6068 -0.0041 0.0009 -0.6621 0.0100 -0.0009 -0.3665 -0.0106 0.0009 -0.2409 -0.0107 0.0005 -0.0106 -0.0066 -0.0047 -0.0051 -0.0124 0.0037 -0.0147 -0.0018 0.0131 0.0004 1523. (0.34019) BD*( 2) C 61 - C 62 ( 51.12%) 0.7150* C 61 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0029 0.0067 0.0006 0.0857 0.0017 0.0002 -0.6276 -0.0042 -0.0005 0.7736 0.0007 -0.0007 0.0033 0.0034 -0.0076 -0.0036 -0.0022 -0.0019 -0.0068 -0.0017 -0.0121 -0.0015 ( 48.88%) -0.6992* C 62 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0036 0.0033 0.0006 0.0582 0.0021 0.0005 -0.6156 0.0011 -0.0038 0.7857 -0.0005 0.0044 -0.0099 -0.0018 0.0132 0.0023 0.0031 -0.0007 0.0032 0.0002 0.0009 -0.0004 1524. (0.03524) BD*( 1) C 61 - C 68 ( 49.52%) 0.7037* C 61 s( 31.33%)p 2.19( 68.64%)d 0.00( 0.04%) 0.0000 -0.5596 0.0119 0.0005 0.0495 -0.0054 -0.0006 -0.6382 0.0211 0.0007 -0.5253 0.0145 0.0003 0.0030 0.0009 0.0048 -0.0014 -0.0151 -0.0017 0.0005 0.0091 0.0016 -0.0046 ( 50.48%) -0.7105* C 68 s( 27.46%)p 2.64( 72.48%)d 0.00( 0.06%) -0.0003 -0.5240 -0.0026 -0.0006 -0.0598 -0.0019 0.0005 0.6254 -0.0040 -0.0002 0.5746 -0.0017 -0.0003 0.0024 -0.0007 0.0031 0.0003 -0.0214 -0.0011 0.0118 0.0034 -0.0039 -0.0006 1525. (0.01770) BD*( 1) C 62 - H 63 ( 39.85%) 0.6313* C 62 s( 27.13%)p 2.68( 72.81%)d 0.00( 0.05%) -0.0005 0.5205 -0.0206 -0.0003 -0.7459 0.0018 0.0054 0.2960 -0.0119 -0.0012 0.2896 -0.0097 -0.0015 -0.0104 -0.0053 -0.0095 -0.0041 0.0086 -0.0035 0.0110 0.0035 -0.0085 -0.0003 ( 60.15%) -0.7755* H 63 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0014 0.0124 -0.0058 -0.0050 1526. (0.01660) BD*( 1) C 62 - C 64 ( 49.75%) 0.7054* C 62 s( 35.91%)p 1.78( 64.01%)d 0.00( 0.08%) -0.0001 -0.5989 -0.0194 -0.0013 0.0225 0.0443 -0.0011 0.6306 0.0113 0.0009 0.4897 0.0031 0.0008 0.0048 -0.0014 0.0055 -0.0022 -0.0250 -0.0020 0.0052 0.0086 0.0045 -0.0040 ( 50.25%) -0.7088* C 64 s( 36.18%)p 1.76( 63.74%)d 0.00( 0.08%) -0.0001 -0.6014 -0.0126 -0.0002 0.0515 -0.0429 -0.0018 -0.6454 0.0061 0.0001 -0.4650 0.0063 0.0001 -0.0042 0.0018 -0.0025 0.0010 -0.0250 -0.0008 0.0068 0.0077 0.0046 -0.0041 1527. (0.01645) BD*( 1) C 64 - C 65 ( 50.27%) 0.7090* C 64 s( 36.06%)p 1.77( 63.86%)d 0.00( 0.08%) 0.0001 0.6004 0.0121 0.0004 0.6840 0.0119 0.0008 -0.3194 0.0345 0.0014 -0.2584 0.0240 0.0010 -0.0081 -0.0063 -0.0066 -0.0044 0.0108 -0.0044 0.0175 0.0013 -0.0142 0.0009 ( 49.73%) -0.7052* C 65 s( 35.98%)p 1.78( 63.93%)d 0.00( 0.08%) 0.0001 0.5995 0.0196 0.0011 -0.7179 -0.0291 -0.0003 0.2872 -0.0284 0.0009 0.1986 -0.0183 0.0007 -0.0128 -0.0051 -0.0095 -0.0036 0.0162 -0.0058 0.0081 0.0054 -0.0119 -0.0002 1528. (0.34529) BD*( 2) C 64 - C 65 ( 50.60%) 0.7113* C 64 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0045 0.0024 0.0000 0.0286 0.0001 0.0005 -0.5854 -0.0022 -0.0049 0.8100 0.0037 0.0072 -0.0084 -0.0032 0.0116 0.0047 0.0001 -0.0003 0.0004 -0.0004 0.0003 -0.0017 ( 49.40%) -0.7029* C 65 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 0.0037 0.0016 0.0000 0.0031 -0.0005 -0.0005 -0.5687 0.0011 -0.0038 0.8223 -0.0011 0.0056 0.0027 0.0035 -0.0039 -0.0048 0.0050 0.0008 0.0057 0.0009 0.0101 0.0025 1529. (0.01577) BD*( 1) C 64 - H 118 ( 39.93%) 0.6319* C 64 s( 27.62%)p 2.62( 72.33%)d 0.00( 0.05%) -0.0004 0.5251 -0.0213 -0.0005 -0.7254 -0.0122 0.0061 -0.3701 -0.0064 0.0032 -0.2447 -0.0039 0.0021 0.0133 0.0046 0.0082 0.0035 0.0073 -0.0030 0.0103 0.0019 -0.0095 -0.0001 ( 60.07%) -0.7750* H 118 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0013 0.0134 0.0068 0.0046 1530. (0.01742) BD*( 1) C 65 - H 66 ( 39.94%) 0.6320* C 65 s( 27.14%)p 2.68( 72.81%)d 0.00( 0.05%) -0.0004 0.5205 -0.0217 -0.0005 0.0197 -0.0126 0.0009 -0.7004 0.0076 0.0051 -0.4868 0.0053 0.0034 -0.0013 -0.0001 -0.0013 0.0003 0.0191 0.0025 -0.0091 -0.0075 -0.0032 0.0030 ( 60.06%) -0.7750* H 66 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0014 -0.0007 0.0123 0.0084 1531. (0.02759) BD*( 1) C 65 - C 67 ( 50.41%) 0.7100* C 65 s( 36.74%)p 1.72( 63.18%)d 0.00( 0.08%) 0.0001 0.6062 0.0049 -0.0006 0.6947 0.0087 -0.0009 0.3198 -0.0126 0.0010 0.2159 -0.0102 0.0005 0.0125 0.0061 0.0079 0.0042 0.0158 -0.0047 0.0089 0.0032 -0.0125 0.0001 ( 49.59%) -0.7042* C 67 s( 33.13%)p 2.02( 66.79%)d 0.00( 0.08%) -0.0002 0.5756 0.0062 0.0011 -0.7046 -0.0034 -0.0013 -0.3574 -0.0106 -0.0012 -0.2085 -0.0071 -0.0013 0.0086 0.0101 0.0056 0.0062 0.0102 -0.0048 0.0150 0.0014 -0.0137 0.0013 1532. (0.03542) BD*( 1) C 67 - C 78 ( 49.68%) 0.7049* C 67 s( 31.26%)p 2.20( 68.71%)d 0.00( 0.04%) -0.0001 -0.5590 0.0113 0.0004 -0.7081 0.0201 0.0003 0.3523 -0.0095 -0.0008 0.2467 -0.0140 -0.0008 0.0071 0.0070 0.0058 0.0036 -0.0110 0.0050 -0.0030 -0.0042 0.0071 -0.0002 ( 50.32%) -0.7093* C 78 s( 27.67%)p 2.61( 72.26%)d 0.00( 0.07%) -0.0003 -0.5261 -0.0020 -0.0008 0.7184 -0.0022 -0.0002 -0.3816 0.0002 0.0012 -0.2466 -0.0034 0.0001 0.0170 0.0017 0.0109 0.0017 -0.0055 0.0023 -0.0108 -0.0014 0.0092 0.0003 1533. (0.02621) BD*( 1) C 68 - H 69 ( 39.01%) 0.6246* C 68 s( 21.48%)p 3.65( 78.44%)d 0.00( 0.08%) 0.0002 -0.4632 0.0171 0.0007 -0.8156 0.0199 0.0005 -0.2763 -0.0016 0.0009 -0.2059 -0.0053 0.0004 -0.0116 -0.0009 -0.0088 -0.0007 -0.0023 -0.0002 -0.0201 -0.0040 0.0124 0.0019 ( 60.99%) -0.7809* H 69 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0008 -0.0012 0.0132 0.0035 0.0021 1534. (0.01862) BD*( 1) C 68 - C 70 ( 49.19%) 0.7013* C 68 s( 25.81%)p 2.87( 74.15%)d 0.00( 0.04%) -0.0002 -0.5079 -0.0093 0.0000 0.4364 -0.0086 0.0020 -0.6723 -0.0180 -0.0016 0.3141 -0.0019 0.0017 0.0132 0.0013 -0.0070 0.0017 0.0106 -0.0015 0.0043 -0.0018 0.0058 -0.0011 ( 50.81%) -0.7128* C 70 s( 30.32%)p 2.30( 69.62%)d 0.00( 0.06%) -0.0006 -0.5506 -0.0051 -0.0015 -0.4090 0.0010 -0.0030 0.6650 0.0053 -0.0027 -0.2941 0.0102 0.0017 0.0167 0.0004 -0.0069 -0.0005 0.0111 0.0006 0.0095 -0.0002 0.0079 -0.0001 1535. (0.01842) BD*( 1) C 68 - C 74 ( 49.23%) 0.7016* C 68 s( 25.25%)p 2.96( 74.71%)d 0.00( 0.04%) -0.0002 -0.5025 -0.0083 -0.0001 0.3727 -0.0124 0.0009 0.2823 -0.0055 0.0014 -0.7267 -0.0179 -0.0019 -0.0065 0.0006 0.0115 0.0007 0.0094 -0.0016 -0.0004 0.0025 -0.0095 0.0020 ( 50.77%) -0.7125* C 74 s( 30.63%)p 2.26( 69.30%)d 0.00( 0.07%) -0.0006 -0.5534 -0.0053 -0.0016 -0.3441 0.0039 -0.0008 -0.2676 0.0066 0.0002 0.7091 0.0077 -0.0033 -0.0058 0.0005 0.0152 -0.0005 0.0121 -0.0003 0.0000 -0.0008 -0.0171 0.0019 1536. (0.00700) BD*( 1) C 70 - H 71 ( 39.59%) 0.6292* C 70 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.09%) 0.0000 -0.4906 0.0019 0.0003 -0.4119 -0.0115 0.0012 -0.3595 0.0136 0.0036 0.6776 0.0026 -0.0037 -0.0087 -0.0024 0.0209 0.0004 0.0147 0.0011 -0.0037 0.0006 -0.0119 -0.0010 ( 60.41%) -0.7772* H 71 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0005 -0.0002 0.0056 0.0056 -0.0092 1537. (0.00782) BD*( 1) C 70 - H 72 ( 40.22%) 0.6342* C 70 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0001 -0.4762 -0.0008 0.0005 0.0841 -0.0047 0.0006 -0.6164 0.0067 -0.0023 -0.6205 -0.0126 -0.0018 0.0006 0.0010 0.0009 0.0022 -0.0247 -0.0020 0.0090 0.0022 -0.0128 0.0025 ( 59.78%) -0.7731* H 72 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0004 -0.0015 0.0111 0.0113 1538. (0.00976) BD*( 1) C 70 - H 73 ( 40.51%) 0.6364* C 70 s( 22.89%)p 3.37( 77.02%)d 0.00( 0.09%) 0.0000 0.4784 -0.0029 -0.0007 -0.8091 0.0037 -0.0043 -0.2174 -0.0141 0.0021 -0.2608 0.0045 -0.0009 0.0177 -0.0024 0.0116 0.0022 0.0072 -0.0011 0.0172 0.0034 -0.0106 -0.0007 ( 59.49%) -0.7713* H 73 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 0.0144 0.0029 0.0046 1539. (0.00950) BD*( 1) C 74 - H 75 ( 40.45%) 0.6360* C 74 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 0.4811 -0.0026 -0.0006 -0.8271 0.0030 -0.0017 -0.2603 0.0054 -0.0003 -0.1247 -0.0163 0.0015 0.0115 0.0026 0.0130 -0.0026 0.0049 -0.0011 0.0198 0.0019 -0.0127 -0.0020 ( 59.55%) -0.7717* H 75 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 0.0147 0.0054 0.0019 1540. (0.00714) BD*( 1) C 74 - H 76 ( 40.33%) 0.6350* C 74 s( 22.86%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0001 -0.4781 -0.0001 0.0004 0.0130 -0.0036 0.0006 -0.6348 -0.0110 0.0005 -0.6060 0.0091 -0.0005 -0.0017 0.0017 -0.0024 0.0013 -0.0242 -0.0025 0.0163 -0.0008 0.0000 -0.0032 ( 59.67%) -0.7725* H 76 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0003 -0.0004 0.0112 0.0110 1541. (0.00640) BD*( 1) C 74 - H 77 ( 40.00%) 0.6324* C 74 s( 23.32%)p 3.28( 76.59%)d 0.00( 0.09%) -0.0001 0.4829 -0.0016 -0.0005 0.4428 0.0097 0.0002 -0.6756 -0.0023 -0.0004 0.3364 -0.0103 0.0018 -0.0221 -0.0002 0.0091 0.0014 -0.0093 -0.0038 -0.0060 -0.0025 -0.0126 0.0020 ( 60.00%) -0.7746* H 77 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0002 -0.0085 0.0119 -0.0052 1542. (0.02605) BD*( 1) C 78 - H 79 ( 39.30%) 0.6269* C 78 s( 21.44%)p 3.66( 78.47%)d 0.00( 0.08%) 0.0002 -0.4628 0.0166 0.0008 -0.6825 0.0034 0.0018 -0.3762 0.0204 -0.0010 -0.4206 0.0063 0.0001 -0.0161 -0.0024 -0.0183 -0.0017 -0.0119 -0.0025 -0.0087 0.0001 0.0031 0.0002 ( 60.70%) -0.7791* H 79 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0020 -0.0010 0.0092 0.0055 0.0084 1543. (0.01803) BD*( 1) C 78 - C 80 ( 48.97%) 0.6998* C 78 s( 25.62%)p 2.90( 74.35%)d 0.00( 0.04%) -0.0002 -0.5060 -0.0098 -0.0001 0.0053 -0.0185 0.0011 0.8379 0.0028 0.0025 -0.2021 -0.0088 -0.0011 -0.0020 -0.0003 0.0000 0.0022 0.0078 -0.0019 0.0146 -0.0018 0.0079 -0.0010 ( 51.03%) -0.7144* C 80 s( 30.38%)p 2.29( 69.55%)d 0.00( 0.07%) -0.0006 -0.5511 -0.0061 -0.0015 0.0264 0.0077 -0.0020 -0.8093 -0.0013 0.0018 0.1996 -0.0009 -0.0016 0.0024 -0.0005 0.0004 -0.0005 0.0120 -0.0011 0.0210 -0.0005 0.0107 -0.0005 1544. (0.02022) BD*( 1) C 78 - C 84 ( 49.25%) 0.7018* C 78 s( 25.27%)p 2.96( 74.69%)d 0.00( 0.04%) -0.0002 -0.5026 -0.0082 0.0000 -0.1286 -0.0157 0.0004 -0.0982 -0.0007 -0.0009 0.8488 0.0052 0.0033 -0.0007 0.0024 0.0027 -0.0014 0.0042 -0.0010 0.0004 0.0015 -0.0183 0.0021 ( 50.75%) -0.7124* C 84 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) -0.0006 -0.5488 -0.0046 -0.0016 0.1212 0.0008 -0.0014 0.0913 -0.0094 -0.0019 -0.8216 0.0009 0.0016 -0.0008 0.0000 0.0083 -0.0010 0.0047 0.0001 0.0000 -0.0005 -0.0240 -0.0001 1545. (0.00652) BD*( 1) C 80 - H 81 ( 39.91%) 0.6318* C 80 s( 23.41%)p 3.27( 76.50%)d 0.00( 0.09%) 0.0001 -0.4838 0.0014 0.0004 0.1500 0.0045 0.0016 0.1237 -0.0137 0.0025 -0.8526 -0.0032 0.0004 -0.0012 0.0002 0.0071 0.0017 -0.0005 0.0038 -0.0026 0.0006 -0.0280 -0.0018 ( 60.09%) -0.7752* H 81 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0003 -0.0019 -0.0016 0.0152 1546. (0.00696) BD*( 1) C 80 - H 82 ( 39.97%) 0.6322* C 80 s( 22.98%)p 3.35( 76.93%)d 0.00( 0.09%) 0.0001 -0.4793 0.0009 0.0005 -0.7847 -0.0061 -0.0005 0.3457 -0.0092 0.0018 0.1840 0.0081 0.0003 0.0131 0.0033 0.0114 -0.0001 -0.0044 -0.0003 -0.0220 0.0013 0.0109 0.0013 ( 60.03%) -0.7748* H 82 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0003 0.0137 -0.0057 -0.0026 1547. (0.01024) BD*( 1) C 80 - H 83 ( 40.46%) 0.6361* C 80 s( 23.19%)p 3.31( 76.72%)d 0.00( 0.09%) 0.0000 -0.4816 0.0024 0.0005 0.5999 0.0025 -0.0004 0.4568 -0.0153 0.0019 0.4452 0.0081 0.0001 -0.0150 -0.0031 -0.0195 -0.0005 -0.0125 -0.0018 -0.0103 0.0021 0.0000 0.0020 ( 59.54%) -0.7716* H 83 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0006 -0.0109 -0.0091 -0.0076 1548. (0.01134) BD*( 1) C 84 - H 85 ( 40.08%) 0.6331* C 84 s( 23.05%)p 3.33( 76.86%)d 0.00( 0.09%) 0.0000 -0.4801 0.0007 0.0005 0.6231 0.0065 -0.0003 0.4126 0.0053 0.0005 0.4580 -0.0144 0.0020 -0.0180 -0.0009 -0.0164 -0.0032 -0.0106 -0.0020 -0.0089 0.0002 0.0096 -0.0032 ( 59.92%) -0.7741* H 85 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0021 -0.0006 -0.0117 -0.0069 -0.0087 1549. (0.00778) BD*( 1) C 84 - H 86 ( 39.98%) 0.6323* C 84 s( 22.81%)p 3.38( 77.10%)d 0.00( 0.09%) 0.0001 -0.4776 0.0002 0.0004 -0.7720 -0.0041 0.0003 0.3406 0.0019 0.0011 0.2426 -0.0130 0.0010 0.0172 0.0015 0.0065 0.0037 -0.0039 -0.0013 -0.0167 -0.0007 0.0144 0.0003 ( 60.02%) -0.7747* H 86 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0004 0.0135 -0.0062 -0.0049 1550. (0.00773) BD*( 1) C 84 - H 87 ( 40.16%) 0.6337* C 84 s( 23.96%)p 3.17( 75.94%)d 0.00( 0.10%) 0.0000 -0.4895 0.0024 0.0005 0.0063 0.0001 0.0015 -0.8392 -0.0091 0.0002 0.2342 -0.0134 0.0033 -0.0002 0.0009 -0.0025 0.0015 0.0083 0.0023 0.0234 0.0026 0.0181 -0.0025 ( 59.84%) -0.7736* H 87 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0006 -0.0003 -0.0007 0.0142 -0.0044 1551. (0.03365) BD*( 1) C 88 - C 89 ( 50.19%) 0.7084* C 88 s( 35.08%)p 1.85( 64.83%)d 0.00( 0.09%) -0.0002 0.5920 0.0189 0.0007 0.3010 0.0082 0.0003 0.5485 0.0157 0.0013 0.5060 0.0207 0.0001 0.0101 0.0055 0.0151 0.0020 0.0082 0.0109 -0.0181 0.0007 -0.0043 0.0013 ( 49.81%) -0.7058* C 89 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5940 0.0132 -0.0009 -0.2913 0.0012 -0.0010 -0.5858 -0.0085 -0.0012 -0.4670 0.0116 -0.0020 0.0093 0.0037 0.0153 -0.0055 0.0132 0.0067 -0.0084 0.0021 0.0046 -0.0037 1552. (0.03910) BD*( 1) C 88 - C 95 ( 50.26%) 0.7090* C 88 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.07%) 0.0002 -0.6021 -0.0212 -0.0003 0.3655 0.0210 -0.0001 -0.1824 0.0034 -0.0014 0.6845 0.0190 0.0009 0.0056 0.0024 -0.0125 -0.0063 0.0127 0.0040 0.0102 -0.0054 -0.0112 -0.0074 ( 49.74%) -0.7052* C 95 s( 35.59%)p 1.81( 64.35%)d 0.00( 0.06%) 0.0001 -0.5964 -0.0126 0.0008 -0.3267 0.0102 -0.0015 0.2584 0.0136 -0.0003 -0.6854 -0.0012 -0.0018 0.0038 0.0020 -0.0174 0.0014 0.0047 0.0071 0.0013 -0.0049 -0.0138 -0.0032 1553. (0.43052) BD*( 2) C 88 - C 95 ( 45.41%) 0.6739* C 88 s( 0.04%)p99.99( 99.93%)d 0.85( 0.03%) 0.0009 -0.0051 0.0191 -0.0003 -0.8769 -0.0155 -0.0009 0.0456 -0.0085 0.0015 0.4773 -0.0006 0.0012 0.0013 -0.0064 0.0131 0.0022 -0.0001 0.0028 -0.0069 0.0044 -0.0029 -0.0054 ( 54.59%) -0.7388* C 95 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0004 -0.0023 0.0036 0.0002 -0.9003 -0.0139 -0.0004 0.0097 -0.0104 -0.0001 0.4342 0.0145 -0.0012 -0.0034 0.0012 -0.0062 -0.0049 0.0000 0.0006 -0.0088 0.0003 0.0099 0.0041 1554. (0.02860) BD*( 1) C 89 - C 90 ( 49.72%) 0.7051* C 89 s( 33.18%)p 2.01( 66.74%)d 0.00( 0.08%) 0.0001 -0.5760 -0.0057 -0.0013 0.0767 -0.0035 0.0002 -0.7867 -0.0120 -0.0020 0.2060 -0.0083 -0.0004 0.0057 0.0008 -0.0088 0.0083 0.0112 0.0024 0.0196 0.0033 0.0046 0.0079 ( 50.28%) -0.7091* C 90 s( 36.94%)p 1.71( 62.98%)d 0.00( 0.08%) -0.0001 -0.6077 -0.0054 0.0008 -0.1065 -0.0079 0.0008 0.7606 -0.0053 0.0003 -0.1991 -0.0159 0.0006 0.0010 0.0025 -0.0094 0.0050 0.0037 0.0044 0.0235 0.0031 0.0066 0.0055 1555. (0.31623) BD*( 2) C 89 - C 90 ( 51.67%) 0.7188* C 89 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0037 -0.0051 -0.0001 0.8734 0.0041 -0.0004 -0.0444 0.0018 -0.0011 -0.4845 0.0022 0.0001 0.0110 0.0049 -0.0080 0.0011 -0.0055 -0.0032 -0.0043 0.0000 0.0083 0.0002 ( 48.33%) -0.6952* C 90 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0040 -0.0030 -0.0005 0.8689 0.0009 0.0052 -0.0109 0.0001 0.0012 -0.4945 0.0012 -0.0035 -0.0150 -0.0023 -0.0022 0.0002 0.0078 0.0013 -0.0006 -0.0008 0.0021 0.0006 1556. (0.03526) BD*( 1) C 89 - C 96 ( 49.10%) 0.7007* C 89 s( 31.47%)p 2.18( 68.49%)d 0.00( 0.04%) 0.0000 -0.5608 0.0138 0.0005 -0.3817 0.0099 0.0001 0.1873 -0.0054 0.0004 -0.7095 0.0262 0.0008 -0.0005 0.0030 -0.0130 -0.0004 -0.0003 0.0046 0.0036 -0.0076 -0.0097 -0.0038 ( 50.90%) -0.7135* C 96 s( 27.25%)p 2.67( 72.68%)d 0.00( 0.07%) -0.0003 -0.5220 -0.0031 -0.0004 0.3761 -0.0054 -0.0003 -0.1824 0.0024 -0.0011 0.7430 0.0012 -0.0001 0.0042 0.0002 -0.0175 -0.0001 0.0079 0.0021 -0.0043 -0.0026 -0.0159 -0.0001 1557. (0.01774) BD*( 1) C 90 - H 91 ( 39.64%) 0.6296* C 90 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0005 -0.5217 0.0214 0.0004 -0.3084 0.0073 0.0016 -0.5971 -0.0015 0.0046 -0.5244 0.0130 0.0032 -0.0082 -0.0040 -0.0111 0.0010 -0.0132 -0.0074 0.0088 -0.0010 -0.0028 0.0006 ( 60.36%) -0.7769* H 91 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0014 0.0057 0.0100 0.0093 1558. (0.01686) BD*( 1) C 90 - C 92 ( 49.78%) 0.7056* C 90 s( 35.66%)p 1.80( 64.25%)d 0.00( 0.08%) -0.0001 -0.5969 -0.0191 -0.0013 0.3711 -0.0003 0.0006 -0.2523 -0.0454 0.0005 0.6626 -0.0029 0.0013 0.0010 0.0037 -0.0232 -0.0005 0.0020 0.0062 0.0039 -0.0058 -0.0136 -0.0040 ( 50.22%) -0.7086* C 92 s( 36.04%)p 1.77( 63.88%)d 0.00( 0.08%) -0.0001 -0.6002 -0.0114 -0.0004 -0.3794 0.0099 0.0002 0.1851 0.0383 0.0018 -0.6773 0.0180 0.0002 0.0065 0.0014 -0.0198 -0.0010 0.0117 0.0023 0.0069 -0.0071 -0.0099 -0.0045 1559. (0.01680) BD*( 1) C 92 - C 93 ( 50.27%) 0.7090* C 92 s( 36.24%)p 1.76( 63.68%)d 0.00( 0.08%) 0.0001 0.6019 0.0126 0.0004 -0.2959 0.0180 0.0006 -0.5323 -0.0235 -0.0013 -0.5137 0.0324 0.0009 0.0079 0.0040 0.0130 -0.0016 0.0145 0.0069 -0.0171 0.0035 -0.0003 0.0007 ( 49.73%) -0.7052* C 93 s( 35.95%)p 1.78( 63.97%)d 0.00( 0.08%) 0.0001 0.5992 0.0196 0.0015 0.2550 -0.0105 0.0009 0.5829 0.0394 0.0004 0.4824 -0.0218 0.0014 0.0076 0.0043 0.0185 -0.0031 0.0131 0.0082 -0.0103 0.0006 0.0080 -0.0021 1560. (0.32736) BD*( 2) C 92 - C 93 ( 51.00%) 0.7142* C 92 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0007 -0.0019 -0.0002 0.8709 0.0046 0.0069 -0.0096 0.0006 -0.0001 -0.4910 -0.0015 -0.0042 -0.0133 -0.0036 -0.0029 -0.0014 0.0068 0.0023 -0.0014 -0.0018 0.0028 0.0025 ( 49.00%) -0.7000* C 93 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0039 -0.0015 0.0003 0.8820 -0.0028 0.0054 0.0000 0.0000 0.0001 -0.4710 0.0007 -0.0023 0.0004 0.0043 0.0082 0.0022 -0.0004 -0.0024 0.0066 0.0012 -0.0099 -0.0031 1561. (0.01583) BD*( 1) C 92 - H 117 ( 39.82%) 0.6310* C 92 s( 27.58%)p 2.62( 72.36%)d 0.00( 0.05%) 0.0004 -0.5248 0.0208 0.0006 0.0959 0.0011 -0.0010 -0.8245 -0.0135 0.0069 0.1853 0.0034 -0.0015 0.0033 0.0017 -0.0034 0.0037 0.0078 0.0027 0.0186 0.0026 0.0080 0.0041 ( 60.18%) -0.7758* H 117 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0013 -0.0018 0.0153 -0.0034 1562. (0.01801) BD*( 1) C 93 - H 94 ( 39.74%) 0.6304* C 93 s( 27.16%)p 2.68( 72.78%)d 0.00( 0.05%) -0.0005 0.5207 -0.0217 -0.0003 -0.3883 0.0055 0.0022 0.2330 0.0098 -0.0025 -0.7228 0.0120 0.0046 -0.0034 -0.0023 0.0160 0.0017 -0.0066 -0.0041 -0.0013 0.0052 0.0123 0.0043 ( 60.26%) -0.7763* H 94 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0021 0.0015 0.0068 -0.0034 0.0126 1563. (0.02912) BD*( 1) C 93 - C 95 ( 50.31%) 0.7093* C 93 s( 36.75%)p 1.72( 63.17%)d 0.00( 0.08%) 0.0001 0.6062 0.0052 -0.0011 0.0750 -0.0087 0.0005 -0.7775 -0.0031 0.0005 0.1456 -0.0147 0.0007 -0.0049 -0.0015 0.0109 -0.0054 -0.0093 -0.0032 -0.0218 -0.0031 -0.0041 -0.0059 ( 49.69%) -0.7049* C 95 s( 32.72%)p 2.05( 67.20%)d 0.00( 0.08%) -0.0002 0.5720 0.0074 0.0012 -0.0711 -0.0058 -0.0006 0.8002 0.0095 0.0012 -0.1622 -0.0114 -0.0006 -0.0009 -0.0037 0.0061 -0.0063 -0.0027 -0.0066 -0.0236 -0.0010 -0.0083 -0.0064 1564. (0.03580) BD*( 1) C 95 - C 106 ( 49.21%) 0.7015* C 95 s( 31.64%)p 2.16( 68.33%)d 0.00( 0.03%) 0.0001 -0.5623 0.0127 0.0005 0.2774 -0.0046 -0.0007 0.5400 -0.0140 0.0001 0.5605 -0.0206 -0.0004 -0.0019 -0.0049 -0.0103 0.0023 -0.0074 -0.0080 0.0042 -0.0017 -0.0071 0.0009 ( 50.79%) -0.7127* C 106 s( 27.30%)p 2.66( 72.63%)d 0.00( 0.07%) -0.0002 -0.5225 -0.0039 -0.0004 -0.2764 0.0043 0.0002 -0.5366 0.0011 -0.0005 -0.6016 -0.0038 0.0010 -0.0093 -0.0019 -0.0105 0.0006 -0.0197 -0.0028 0.0061 -0.0002 -0.0067 0.0007 1565. (0.02551) BD*( 1) C 96 - H 97 ( 38.18%) 0.6179* C 96 s( 21.68%)p 3.61( 78.23%)d 0.00( 0.09%) -0.0002 0.4653 -0.0172 -0.0006 0.2180 0.0018 0.0002 -0.8569 0.0164 0.0001 0.0055 0.0116 -0.0008 -0.0104 -0.0003 0.0001 0.0004 0.0037 0.0026 -0.0228 -0.0036 -0.0144 -0.0018 ( 61.82%) -0.7863* H 97 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0017 -0.0031 0.0134 0.0012 1566. (0.01742) BD*( 1) C 96 - C 98 ( 49.17%) 0.7012* C 96 s( 25.92%)p 2.86( 74.04%)d 0.00( 0.04%) -0.0002 -0.5091 -0.0094 -0.0001 -0.7192 -0.0145 -0.0010 -0.4596 0.0165 -0.0013 -0.1064 -0.0063 -0.0004 -0.0159 -0.0002 -0.0028 -0.0003 -0.0012 -0.0001 -0.0049 0.0020 0.0099 -0.0032 ( 50.83%) -0.7130* C 98 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0005 -0.5499 -0.0043 -0.0017 0.7131 -0.0003 -0.0028 0.4166 -0.0044 0.0014 0.1211 0.0112 0.0026 -0.0174 -0.0006 -0.0061 0.0002 -0.0024 -0.0005 -0.0119 0.0010 0.0112 0.0001 1567. (0.01904) BD*( 1) C 96 - C 102 ( 49.21%) 0.7015* C 96 s( 25.14%)p 2.98( 74.81%)d 0.00( 0.05%) -0.0002 -0.5013 -0.0085 -0.0001 0.5412 -0.0004 0.0013 -0.1383 0.0158 -0.0015 -0.6599 -0.0172 -0.0013 0.0053 0.0006 0.0171 -0.0031 -0.0054 -0.0017 -0.0078 -0.0020 -0.0061 -0.0004 ( 50.79%) -0.7127* C 102 s( 30.48%)p 2.28( 69.47%)d 0.00( 0.06%) -0.0007 -0.5520 -0.0061 -0.0016 -0.5226 0.0063 0.0030 0.1321 -0.0049 0.0042 0.6356 0.0072 -0.0018 0.0035 0.0003 0.0193 0.0004 -0.0039 -0.0009 -0.0085 0.0005 -0.0104 0.0004 1568. (0.00735) BD*( 1) C 98 - H 99 ( 39.85%) 0.6312* C 98 s( 24.17%)p 3.13( 75.74%)d 0.00( 0.09%) 0.0000 -0.4917 0.0024 0.0004 -0.5515 0.0114 0.0043 0.1022 0.0082 0.0006 0.6651 0.0120 -0.0023 0.0033 0.0016 0.0241 0.0017 -0.0066 0.0011 -0.0083 -0.0009 -0.0129 -0.0004 ( 60.15%) -0.7756* H 99 s( 99.99%)p 0.00( 0.01%) -0.9999 0.0006 -0.0004 0.0083 -0.0013 -0.0084 1569. (0.00678) BD*( 1) C 98 - H 100 ( 39.92%) 0.6318* C 98 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0001 -0.4752 -0.0010 0.0005 -0.4047 0.0082 -0.0018 0.2785 0.0068 -0.0011 -0.7293 -0.0070 -0.0032 0.0083 0.0010 -0.0155 -0.0027 0.0164 -0.0008 0.0023 -0.0028 -0.0162 -0.0008 ( 60.08%) -0.7751* H 100 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0007 -0.0004 0.0078 -0.0046 0.0136 1570. (0.01101) BD*( 1) C 98 - H 101 ( 40.58%) 0.6371* C 98 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 -0.4791 0.0016 0.0007 0.1493 0.0150 -0.0013 -0.8587 0.0045 -0.0030 -0.0984 0.0026 -0.0014 0.0148 -0.0030 0.0007 0.0003 -0.0030 -0.0018 0.0220 0.0028 0.0123 0.0018 ( 59.42%) -0.7708* H 101 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0020 -0.0006 -0.0016 0.0160 0.0024 1571. (0.00903) BD*( 1) C 102 - H 103 ( 40.48%) 0.6363* C 102 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 -0.4791 0.0050 0.0007 0.2549 -0.0093 0.0027 -0.8386 -0.0031 -0.0042 -0.0316 0.0138 -0.0015 0.0105 0.0031 -0.0026 0.0015 0.0038 -0.0032 0.0238 -0.0002 0.0146 0.0012 ( 59.52%) -0.7715* H 103 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 -0.0052 0.0146 0.0002 1572. (0.00746) BD*( 1) C 102 - H 104 ( 40.24%) 0.6343* C 102 s( 22.78%)p 3.39( 77.14%)d 0.00( 0.09%) 0.0001 -0.4773 -0.0011 0.0004 -0.3837 -0.0139 -0.0013 0.1849 0.0023 0.0008 -0.7679 0.0034 -0.0029 0.0069 -0.0017 -0.0221 -0.0002 0.0090 0.0013 -0.0059 0.0013 -0.0138 -0.0032 ( 59.76%) -0.7731* H 104 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0013 -0.0004 0.0075 -0.0032 0.0143 1573. (0.00713) BD*( 1) C 102 - H 105 ( 40.07%) 0.6330* C 102 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 0.4873 -0.0011 -0.0004 -0.7165 0.0037 0.0051 -0.4938 -0.0047 0.0025 -0.0636 -0.0150 -0.0011 0.0242 0.0011 0.0058 -0.0003 0.0042 -0.0012 0.0082 0.0002 -0.0140 -0.0015 ( 59.93%) -0.7741* H 105 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0004 0.0107 0.0069 0.0000 1574. (0.02305) BD*( 1) C 106 - H 107 ( 38.57%) 0.6210* C 106 s( 22.16%)p 3.51( 77.76%)d 0.00( 0.08%) -0.0002 0.4705 -0.0165 -0.0006 0.2117 -0.0173 0.0014 -0.8242 0.0071 0.0009 0.2299 -0.0152 0.0002 -0.0127 -0.0037 0.0044 0.0015 -0.0138 -0.0020 -0.0185 -0.0016 -0.0091 0.0001 ( 61.43%) -0.7838* H 107 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0013 0.0008 -0.0024 0.0118 -0.0058 1575. (0.02042) BD*( 1) C 106 - C 108 ( 48.64%) 0.6974* C 106 s( 25.52%)p 2.92( 74.43%)d 0.00( 0.04%) -0.0002 -0.5051 -0.0096 -0.0001 0.8573 0.0052 0.0026 -0.0442 0.0189 -0.0011 0.0841 -0.0007 0.0000 0.0037 0.0013 -0.0030 -0.0010 0.0012 -0.0002 -0.0173 -0.0002 0.0100 -0.0028 ( 51.36%) -0.7167* C 108 s( 29.93%)p 2.34( 70.01%)d 0.00( 0.06%) -0.0006 -0.5471 -0.0070 -0.0014 -0.8311 0.0026 0.0022 0.0279 -0.0063 0.0032 -0.0923 -0.0073 -0.0031 -0.0002 0.0008 -0.0046 -0.0004 -0.0008 0.0002 -0.0201 -0.0009 0.0114 0.0004 1576. (0.01773) BD*( 1) C 106 - C 112 ( 49.19%) 0.7014* C 106 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) -0.0001 -0.5000 -0.0068 -0.0001 -0.3782 -0.0007 -0.0014 -0.1704 0.0178 -0.0008 0.7597 0.0123 0.0016 -0.0037 -0.0015 0.0128 -0.0030 0.0068 -0.0004 -0.0015 -0.0002 -0.0112 0.0006 ( 50.81%) -0.7128* C 112 s( 30.16%)p 2.31( 69.77%)d 0.00( 0.07%) -0.0005 -0.5491 -0.0021 -0.0016 0.3546 -0.0071 -0.0023 0.1425 -0.0046 0.0011 -0.7427 -0.0062 0.0017 -0.0030 0.0000 0.0173 -0.0005 0.0052 0.0006 -0.0039 0.0004 -0.0184 0.0009 1577. (0.00788) BD*( 1) C 108 - H 109 ( 39.27%) 0.6266* C 108 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) 0.0000 -0.4969 0.0017 0.0002 0.4151 -0.0151 -0.0038 0.2227 -0.0006 -0.0015 -0.7279 -0.0118 0.0033 -0.0051 -0.0011 0.0181 0.0024 0.0117 0.0003 -0.0033 0.0008 -0.0191 0.0000 ( 60.73%) -0.7793* H 109 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0002 -0.0063 -0.0039 0.0098 1578. (0.00733) BD*( 1) C 108 - H 110 ( 40.17%) 0.6338* C 108 s( 22.56%)p 3.43( 77.35%)d 0.00( 0.09%) 0.0001 -0.4749 -0.0008 0.0005 0.2595 -0.0122 0.0015 0.5456 0.0039 0.0015 0.6389 0.0072 0.0023 -0.0042 -0.0037 -0.0061 -0.0029 -0.0246 0.0001 0.0107 -0.0003 -0.0096 -0.0004 ( 59.83%) -0.7735* H 110 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0011 -0.0004 -0.0050 -0.0099 -0.0116 1579. (0.00919) BD*( 1) C 108 - H 111 ( 40.59%) 0.6371* C 108 s( 22.77%)p 3.39( 77.13%)d 0.00( 0.09%) 0.0001 -0.4772 0.0042 0.0006 0.2613 -0.0162 0.0032 -0.8067 -0.0041 -0.0028 0.2280 0.0000 0.0015 0.0075 0.0048 -0.0027 -0.0009 0.0116 0.0010 0.0242 -0.0009 0.0109 0.0011 ( 59.41%) -0.7708* H 111 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0017 -0.0006 -0.0052 0.0141 -0.0039 1580. (0.01060) BD*( 1) C 112 - H 113 ( 40.34%) 0.6352* C 112 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.09%) 0.0000 -0.4812 0.0005 0.0006 0.2475 0.0091 -0.0003 -0.7749 -0.0007 -0.0008 0.3248 -0.0145 0.0019 0.0156 -0.0004 -0.0065 -0.0001 0.0113 0.0044 0.0180 0.0017 0.0124 -0.0009 ( 59.66%) -0.7724* H 113 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0007 -0.0038 0.0138 -0.0064 1581. (0.00707) BD*( 1) C 112 - H 114 ( 40.10%) 0.6332* C 112 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.09%) -0.0001 0.4758 0.0005 -0.0004 -0.2360 -0.0080 0.0002 -0.6148 -0.0070 -0.0002 -0.5820 0.0092 -0.0012 0.0126 -0.0009 0.0108 0.0001 0.0215 0.0032 -0.0120 0.0000 -0.0016 0.0030 ( 59.90%) -0.7740* H 114 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0004 0.0042 0.0108 0.0105 1582. (0.00930) BD*( 1) C 112 - H 115 ( 40.02%) 0.6326* C 112 s( 23.99%)p 3.16( 75.91%)d 0.00( 0.10%) 0.0001 -0.4898 0.0007 0.0005 -0.8695 -0.0028 -0.0003 0.0045 0.0016 -0.0014 -0.0526 -0.0158 0.0022 0.0020 -0.0010 -0.0102 0.0027 -0.0006 0.0002 -0.0229 -0.0033 0.0173 -0.0009 ( 59.98%) -0.7745* H 115 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0002 0.0152 -0.0008 0.0007 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Sn 1 - P 2 44.1 6.2 45.2 30.4 17.0 135.5 161.8 17.0 2. BD ( 1)Sn 1 - P 3 44.1 186.2 45.2 210.4 17.0 135.5 341.8 17.0 3. BD ( 1) P 2 - C 4 107.5 29.8 110.2 32.1 3.5 74.6 208.1 2.7 4. BD ( 1) P 2 - C 32 108.7 276.1 105.7 279.8 4.6 74.2 94.2 3.5 5. BD ( 1) P 3 - C 60 107.5 209.8 110.2 212.1 3.5 74.6 28.1 2.7 6. BD ( 1) P 3 - C 88 108.7 96.1 105.7 99.8 4.6 74.2 274.2 3.5 7. BD ( 1) C 4 - C 5 70.1 338.9 70.2 336.1 2.7 109.1 162.2 3.1 8. BD ( 1) C 4 - C 11 122.6 91.4 124.0 95.0 3.3 58.3 267.6 3.3 9. BD ( 2) C 4 - C 11 122.6 91.4 34.6 97.2 88.1 31.4 92.8 88.8 10. BD ( 1) C 5 - C 6 106.5 28.3 105.4 27.9 1.2 71.6 210.0 2.5 11. BD ( 2) C 5 - C 6 106.5 28.3 39.5 97.9 90.4 141.8 275.6 89.7 12. BD ( 1) C 5 - C 12 48.9 276.0 50.4 274.0 2.2 132.5 95.6 1.4 13. BD ( 1) C 6 - H 7 70.7 337.8 70.6 339.0 1.2 -- -- -- 14. BD ( 1) C 6 - C 8 126.7 91.1 127.4 84.2 5.6 54.3 270.6 1.2 15. BD ( 1) C 8 - C 9 106.5 156.8 107.2 157.9 1.3 77.1 340.8 5.3 16. BD ( 2) C 8 - C 9 106.5 156.8 35.9 92.8 89.1 34.7 90.2 89.0 19. BD ( 1) C 9 - C 11 74.5 206.3 75.0 203.7 2.5 105.2 27.5 1.3 20. BD ( 1) C 11 - C 22 107.1 151.8 106.8 153.6 1.7 -- -- -- 22. BD ( 1) C 12 - C 14 110.9 302.0 -- -- -- 70.2 121.6 1.2 31. BD ( 1) C 22 - C 24 76.1 91.1 -- -- -- 103.7 272.3 1.2 32. BD ( 1) C 22 - C 28 169.1 216.8 -- -- -- 10.0 33.6 1.0 39. BD ( 1) C 32 - C 33 53.2 241.9 50.7 241.3 2.5 124.6 63.9 2.8 40. BD ( 1) C 32 - C 39 149.3 326.7 148.8 335.0 4.3 31.3 139.5 3.8 41. BD ( 2) C 32 - C 39 149.3 326.7 61.9 357.5 91.1 63.9 0.1 90.3 42. BD ( 1) C 33 - C 34 104.1 276.6 103.8 275.2 1.4 74.3 98.6 2.4 43. BD ( 2) C 33 - C 34 104.1 276.6 61.2 357.2 88.7 60.4 359.4 89.2 44. BD ( 1) C 33 - C 40 29.8 155.5 31.2 153.9 1.6 151.0 333.9 1.1 46. BD ( 1) C 34 - C 36 146.9 329.5 144.3 321.3 5.3 -- -- -- 47. BD ( 1) C 36 - C 37 128.5 63.8 -- -- -- 55.4 248.5 5.4 48. BD ( 2) C 36 - C 37 128.5 63.8 60.6 359.4 90.6 118.1 180.0 89.4 51. BD ( 1) C 37 - C 39 78.6 95.7 80.5 94.9 2.1 -- -- -- 52. BD ( 1) C 39 - C 50 134.9 62.1 132.3 62.6 2.6 -- -- -- 54. BD ( 1) C 40 - C 42 82.2 211.2 -- -- -- 99.3 30.2 1.8 55. BD ( 1) C 40 - C 46 40.3 346.0 39.3 347.1 1.2 -- -- -- 62. BD ( 1) C 50 - H 51 74.5 103.9 75.6 103.5 1.2 -- -- -- 63. BD ( 1) C 50 - C 52 96.1 357.8 -- -- -- 82.9 178.3 1.0 64. BD ( 1) C 50 - C 56 152.3 202.6 -- -- -- 26.5 21.9 1.3 71. BD ( 1) C 60 - C 61 70.1 158.9 70.2 156.1 2.7 109.1 342.1 3.1 72. BD ( 1) C 60 - C 67 122.6 271.3 124.0 275.0 3.3 58.3 87.6 3.3 73. BD ( 2) C 60 - C 67 122.6 271.3 34.6 277.2 88.1 31.4 272.8 88.8 74. BD ( 1) C 61 - C 62 106.5 208.3 105.4 207.9 1.2 71.6 29.9 2.5 75. BD ( 2) C 61 - C 62 106.5 208.3 39.5 277.9 90.4 141.8 95.6 89.7 76. BD ( 1) C 61 - C 68 48.9 96.0 50.4 94.0 2.2 132.5 275.6 1.4 77. BD ( 1) C 62 - H 63 70.7 157.8 70.6 159.0 1.2 -- -- -- 78. BD ( 1) C 62 - C 64 126.7 271.1 127.4 264.2 5.6 54.3 90.6 1.2 79. BD ( 1) C 64 - C 65 106.5 336.8 107.2 337.9 1.3 77.1 160.8 5.3 80. BD ( 2) C 64 - C 65 106.5 336.8 35.9 272.8 89.1 34.6 270.2 89.0 83. BD ( 1) C 65 - C 67 74.5 26.3 75.0 23.7 2.5 105.2 207.5 1.3 84. BD ( 1) C 67 - C 78 107.1 331.8 106.8 333.6 1.7 -- -- -- 86. BD ( 1) C 68 - C 70 110.9 122.0 -- -- -- 70.2 301.6 1.2 95. BD ( 1) C 78 - C 80 76.1 271.1 -- -- -- 103.7 92.3 1.2 96. BD ( 1) C 78 - C 84 169.1 36.8 -- -- -- 10.0 213.6 1.0 103. BD ( 1) C 88 - C 89 53.2 61.9 50.7 61.3 2.5 124.6 243.9 2.8 104. BD ( 1) C 88 - C 95 149.3 146.7 148.8 155.0 4.3 31.3 319.5 3.8 105. BD ( 2) C 88 - C 95 149.3 146.7 61.9 177.5 91.1 63.9 180.1 90.3 106. BD ( 1) C 89 - C 90 104.1 96.6 103.8 95.2 1.4 74.3 278.5 2.4 107. BD ( 2) C 89 - C 90 104.1 96.6 61.2 177.1 88.7 60.4 179.4 89.2 108. BD ( 1) C 89 - C 96 29.8 335.5 31.2 333.9 1.6 151.0 153.9 1.1 110. BD ( 1) C 90 - C 92 146.9 149.5 144.3 141.3 5.3 -- -- -- 111. BD ( 1) C 92 - C 93 128.5 243.8 -- -- -- 55.4 68.5 5.4 112. BD ( 2) C 92 - C 93 128.5 243.8 60.6 179.4 90.6 118.1 0.0 89.4 115. BD ( 1) C 93 - C 95 78.6 275.7 80.5 274.9 2.1 -- -- -- 116. BD ( 1) C 95 - C 106 134.9 242.1 132.3 242.6 2.6 -- -- -- 118. BD ( 1) C 96 - C 98 82.2 31.2 -- -- -- 99.3 210.2 1.8 119. BD ( 1) C 96 - C 102 40.4 166.0 39.3 167.1 1.2 -- -- -- 126. BD ( 1) C 106 - H 107 74.5 283.9 75.6 283.5 1.2 -- -- -- 127. BD ( 1) C 106 - C 108 96.1 177.8 -- -- -- 82.9 358.3 1.0 128. BD ( 1) C 106 - C 112 152.3 22.6 -- -- -- 26.5 201.9 1.3 194. LP*( 2)Sn 1 -- -- 90.0 118.7 -- -- -- -- 195. LP ( 1) P 2 -- -- 22.2 151.2 -- -- -- -- 196. LP ( 1) P 3 -- -- 22.2 331.2 -- -- -- -- 1457. BD*( 2) C 4 - C 11 122.6 91.4 34.6 97.2 88.1 31.4 92.8 88.8 1459. BD*( 2) C 5 - C 6 106.5 28.3 39.5 97.9 90.4 141.8 275.6 89.7 1464. BD*( 2) C 8 - C 9 106.5 156.8 35.9 92.8 89.1 34.7 90.2 89.0 1489. BD*( 2) C 32 - C 39 149.3 326.7 61.9 357.5 91.1 63.9 0.1 90.3 1491. BD*( 2) C 33 - C 34 104.1 276.6 61.2 357.2 88.7 60.4 359.4 89.2 1496. BD*( 2) C 36 - C 37 128.5 63.8 60.6 359.4 90.6 118.1 180.0 89.4 1521. BD*( 2) C 60 - C 67 122.6 271.3 34.6 277.2 88.1 31.4 272.8 88.8 1523. BD*( 2) C 61 - C 62 106.5 208.3 39.5 277.9 90.4 141.8 95.6 89.7 1528. BD*( 2) C 64 - C 65 106.5 336.8 35.9 272.8 89.1 34.6 270.2 89.0 1553. BD*( 2) C 88 - C 95 149.3 146.7 61.9 177.5 91.1 63.9 180.1 90.3 1555. BD*( 2) C 89 - C 90 104.1 96.6 61.2 177.1 88.7 60.4 179.4 89.2 1560. BD*( 2) C 92 - C 93 128.5 243.8 60.6 179.4 90.6 118.1 0.0 89.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Sn 1 - P 2 /194. LP*( 2)Sn 1 0.56 0.22 0.010 1. BD ( 1)Sn 1 - P 2 /247. RY*( 3) C 4 0.97 1.51 0.035 1. BD ( 1)Sn 1 - P 2 /381. RY*( 1) H 13 1.71 1.13 0.041 1. BD ( 1)Sn 1 - P 2 /470. RY*( 1) H 23 0.74 1.03 0.025 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) P 2 - C 4 0.66 0.48 0.016 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) P 3 - C 60 2.63 0.48 0.032 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 4 - C 5 3.05 0.79 0.045 1. BD ( 1)Sn 1 - P 2 /***. BD*( 2) C 4 - C 11 0.77 0.30 0.014 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 22 - H 23 1.10 0.68 0.025 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 32 - C 33 1.47 0.77 0.031 1. BD ( 1)Sn 1 - P 2 /***. BD*( 2) C 32 - C 39 6.20 0.27 0.040 2. BD ( 1)Sn 1 - P 3 /194. LP*( 2)Sn 1 0.56 0.22 0.010 2. BD ( 1)Sn 1 - P 3 /839. RY*( 3) C 60 0.97 1.51 0.035 2. BD ( 1)Sn 1 - P 3 /973. RY*( 1) H 69 1.71 1.13 0.041 2. BD ( 1)Sn 1 - P 3 /***. RY*( 1) H 79 0.74 1.03 0.025 2. BD ( 1)Sn 1 - P 3 /***. BD*( 1) P 2 - C 4 2.63 0.48 0.032 2. BD ( 1)Sn 1 - P 3 /***. BD*( 1) P 3 - C 60 0.66 0.48 0.016 2. BD ( 1)Sn 1 - P 3 /***. BD*( 1) C 60 - C 61 3.05 0.79 0.045 2. BD ( 1)Sn 1 - P 3 /***. BD*( 2) C 60 - C 67 0.77 0.30 0.014 2. BD ( 1)Sn 1 - P 3 /***. BD*( 1) C 78 - H 79 1.10 0.68 0.025 2. BD ( 1)Sn 1 - P 3 /***. BD*( 1) C 88 - C 89 1.47 0.77 0.031 2. BD ( 1)Sn 1 - P 3 /***. BD*( 2) C 88 - C 95 6.20 0.27 0.040 3. BD ( 1) P 2 - C 4 /194. LP*( 2)Sn 1 0.57 0.43 0.014 3. BD ( 1) P 2 - C 4 /197. RY*( 1)Sn 1 0.74 1.04 0.025 3. BD ( 1) P 2 - C 4 /263. RY*( 1) C 5 2.42 1.82 0.060 3. BD ( 1) P 2 - C 4 /345. RY*( 1) C 11 2.37 1.87 0.060 3. BD ( 1) P 2 - C 4 /541. RY*( 1) C 32 0.57 1.80 0.029 3. BD ( 1) P 2 - C 4 /543. RY*( 3) C 32 0.63 1.63 0.029 3. BD ( 1) P 2 - C 4 /***. BD*( 1) P 2 - C 32 0.65 0.65 0.018 3. BD ( 1) P 2 - C 4 /***. BD*( 1) C 4 - C 5 1.40 1.00 0.033 3. BD ( 1) P 2 - C 4 /***. BD*( 1) C 4 - C 11 1.39 1.00 0.033 3. BD ( 1) P 2 - C 4 /***. BD*( 1) C 5 - C 6 4.45 1.01 0.060 3. BD ( 1) P 2 - C 4 /***. BD*( 1) C 9 - C 11 4.13 1.01 0.058 3. BD ( 1) P 2 - C 4 /***. BD*( 1) C 32 - C 33 1.45 0.97 0.034 4. BD ( 1) P 2 - C 32 /194. LP*( 2)Sn 1 7.13 0.41 0.050 4. BD ( 1) P 2 - C 32 /197. RY*( 1)Sn 1 1.03 1.02 0.029 4. BD ( 1) P 2 - C 32 /198. RY*( 2)Sn 1 1.36 1.18 0.036 4. BD ( 1) P 2 - C 32 /246. RY*( 2) C 4 1.00 1.54 0.036 4. BD ( 1) P 2 - C 32 /381. RY*( 1) H 13 0.84 1.33 0.030 4. BD ( 1) P 2 - C 32 /559. RY*( 1) C 33 2.93 1.79 0.065 4. BD ( 1) P 2 - C 32 /641. RY*( 1) C 39 2.56 1.79 0.061 4. BD ( 1) P 2 - C 32 /***. BD*( 1)Sn 1 - P 2 0.97 0.60 0.022 4. BD ( 1) P 2 - C 32 /***. BD*( 1) P 2 - C 4 0.78 0.67 0.020 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 4 - C 11 1.39 0.98 0.033 4. BD ( 1) P 2 - C 32 /***. BD*( 2) C 4 - C 11 0.81 0.49 0.019 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 32 - C 33 0.79 0.96 0.025 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 32 - C 39 1.57 0.96 0.035 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 33 - C 34 4.79 0.99 0.062 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 37 - C 39 3.84 0.98 0.055 5. BD ( 1) P 3 - C 60 /194. LP*( 2)Sn 1 0.57 0.43 0.014 5. BD ( 1) P 3 - C 60 /197. RY*( 1)Sn 1 0.74 1.04 0.025 5. BD ( 1) P 3 - C 60 /855. RY*( 1) C 61 2.42 1.82 0.060 5. BD ( 1) P 3 - C 60 /937. RY*( 1) C 67 2.37 1.87 0.060 5. BD ( 1) P 3 - C 60 /***. RY*( 1) C 88 0.57 1.80 0.029 5. BD ( 1) P 3 - C 60 /***. RY*( 3) C 88 0.63 1.63 0.029 5. BD ( 1) P 3 - C 60 /***. BD*( 1) P 3 - C 88 0.65 0.65 0.018 5. BD ( 1) P 3 - C 60 /***. BD*( 1) C 60 - C 61 1.40 1.00 0.033 5. BD ( 1) P 3 - C 60 /***. BD*( 1) C 60 - C 67 1.39 1.00 0.033 5. BD ( 1) P 3 - C 60 /***. BD*( 1) C 61 - C 62 4.45 1.01 0.060 5. BD ( 1) P 3 - C 60 /***. BD*( 1) C 65 - C 67 4.13 1.01 0.058 5. BD ( 1) P 3 - C 60 /***. BD*( 1) C 88 - C 89 1.45 0.97 0.034 6. BD ( 1) P 3 - C 88 /194. LP*( 2)Sn 1 7.13 0.41 0.050 6. BD ( 1) P 3 - C 88 /197. RY*( 1)Sn 1 1.03 1.02 0.029 6. BD ( 1) P 3 - C 88 /198. RY*( 2)Sn 1 1.36 1.18 0.036 6. BD ( 1) P 3 - C 88 /838. RY*( 2) C 60 1.00 1.54 0.036 6. BD ( 1) P 3 - C 88 /973. RY*( 1) H 69 0.84 1.33 0.030 6. BD ( 1) P 3 - C 88 /***. RY*( 1) C 89 2.93 1.79 0.065 6. BD ( 1) P 3 - C 88 /***. RY*( 1) C 95 2.56 1.79 0.061 6. BD ( 1) P 3 - C 88 /***. BD*( 1)Sn 1 - P 3 0.97 0.60 0.022 6. BD ( 1) P 3 - C 88 /***. BD*( 1) P 3 - C 60 0.78 0.67 0.020 6. BD ( 1) P 3 - C 88 /***. BD*( 1) C 60 - C 67 1.39 0.98 0.033 6. BD ( 1) P 3 - C 88 /***. BD*( 2) C 60 - C 67 0.81 0.49 0.019 6. BD ( 1) P 3 - C 88 /***. BD*( 1) C 88 - C 89 0.79 0.96 0.025 6. BD ( 1) P 3 - C 88 /***. BD*( 1) C 88 - C 95 1.57 0.96 0.035 6. BD ( 1) P 3 - C 88 /***. BD*( 1) C 89 - C 90 4.79 0.99 0.062 6. BD ( 1) P 3 - C 88 /***. BD*( 1) C 93 - C 95 3.84 0.98 0.055 7. BD ( 1) C 4 - C 5 /281. RY*( 1) C 6 0.52 2.04 0.029 7. BD ( 1) C 4 - C 5 /286. RY*( 6) C 6 0.54 2.72 0.034 7. BD ( 1) C 4 - C 5 /345. RY*( 1) C 11 1.59 1.99 0.051 7. BD ( 1) C 4 - C 5 /346. RY*( 2) C 11 0.61 1.79 0.030 7. BD ( 1) C 4 - C 5 /363. RY*( 1) C 12 0.72 1.57 0.030 7. BD ( 1) C 4 - C 5 /***. BD*( 1)Sn 1 - P 2 0.64 0.74 0.020 7. BD ( 1) C 4 - C 5 /***. BD*( 1) P 2 - C 4 1.41 0.81 0.030 7. BD ( 1) C 4 - C 5 /***. BD*( 1) C 4 - C 11 3.72 1.12 0.058 7. BD ( 1) C 4 - C 5 /***. BD*( 1) C 5 - C 6 3.79 1.13 0.059 7. BD ( 1) C 4 - C 5 /***. BD*( 1) C 5 - C 12 2.68 0.99 0.046 7. BD ( 1) C 4 - C 5 /***. BD*( 1) C 6 - H 7 2.12 1.01 0.041 7. BD ( 1) C 4 - C 5 /***. BD*( 1) C 11 - C 22 4.04 0.98 0.056 7. BD ( 1) C 4 - C 5 /***. BD*( 1) C 12 - C 14 0.54 0.95 0.020 8. BD ( 1) C 4 - C 11 /263. RY*( 1) C 5 1.76 1.95 0.053 8. BD ( 1) C 4 - C 11 /265. RY*( 3) C 5 0.72 1.66 0.031 8. BD ( 1) C 4 - C 11 /322. RY*( 1) C 9 0.52 2.05 0.029 8. BD ( 1) C 4 - C 11 /327. RY*( 6) C 9 0.51 2.59 0.033 8. BD ( 1) C 4 - C 11 /452. RY*( 1) C 22 0.66 1.57 0.029 8. BD ( 1) C 4 - C 11 /***. BD*( 1) P 2 - C 4 1.31 0.81 0.029 8. BD ( 1) C 4 - C 11 /***. BD*( 1) C 4 - C 5 3.79 1.12 0.058 8. BD ( 1) C 4 - C 11 /***. BD*( 1) C 5 - C 12 3.87 0.99 0.055 8. BD ( 1) C 4 - C 11 /***. BD*( 1) C 9 - H 10 2.08 1.01 0.041 8. BD ( 1) C 4 - C 11 /***. BD*( 1) C 9 - C 11 3.82 1.13 0.059 8. BD ( 1) C 4 - C 11 /***. BD*( 1) C 11 - C 22 2.78 0.98 0.047 8. BD ( 1) C 4 - C 11 /***. BD*( 1) C 22 - C 24 0.66 0.94 0.022 9. BD ( 2) C 4 - C 11 /201. RY*( 1) P 2 0.71 0.95 0.025 9. BD ( 2) C 4 - C 11 /265. RY*( 3) C 5 0.60 1.26 0.027 9. BD ( 2) C 4 - C 11 /324. RY*( 3) C 9 1.30 0.76 0.031 9. BD ( 2) C 4 - C 11 /***. BD*( 1) P 2 - C 32 1.86 0.38 0.026 9. BD ( 2) C 4 - C 11 /***. BD*( 2) C 5 - C 6 16.01 0.24 0.055 9. BD ( 2) C 4 - C 11 /***. BD*( 2) C 8 - C 9 13.92 0.23 0.051 9. BD ( 2) C 4 - C 11 /***. BD*( 1) C 22 - C 24 1.68 0.54 0.029 9. BD ( 2) C 4 - C 11 /***. BD*( 1) C 22 - C 28 2.72 0.54 0.037 9. BD ( 2) C 4 - C 11 /***. BD*( 1) C 50 - H 51 0.84 0.63 0.022 10. BD ( 1) C 5 - C 6 /245. RY*( 1) C 4 1.05 2.06 0.042 10. BD ( 1) C 5 - C 6 /247. RY*( 3) C 4 0.63 1.84 0.031 10. BD ( 1) C 5 - C 6 /298. RY*( 18) C 6 0.62 18.89 0.097 10. BD ( 1) C 5 - C 6 /304. RY*( 1) C 8 0.82 2.09 0.037 10. BD ( 1) C 5 - C 6 /305. RY*( 2) C 8 1.47 2.12 0.050 10. BD ( 1) C 5 - C 6 /363. RY*( 1) C 12 1.60 1.57 0.045 10. BD ( 1) C 5 - C 6 /***. BD*( 1) P 2 - C 4 5.05 0.81 0.057 10. BD ( 1) C 5 - C 6 /***. BD*( 1) C 4 - C 5 4.16 1.12 0.061 10. BD ( 1) C 5 - C 6 /***. BD*( 1) C 5 - C 12 1.87 0.99 0.038 10. BD ( 1) C 5 - C 6 /***. BD*( 1) C 6 - H 7 1.15 1.01 0.031 10. BD ( 1) C 5 - C 6 /***. BD*( 1) C 6 - C 8 3.26 1.14 0.055 10. BD ( 1) C 5 - C 6 /***. BD*( 1) C 8 - H 116 2.19 1.01 0.042 10. BD ( 1) C 5 - C 6 /***. BD*( 1) C 12 - H 13 0.96 1.02 0.028 11. BD ( 2) C 5 - C 6 /306. RY*( 3) C 8 1.25 0.73 0.030 11. BD ( 2) C 5 - C 6 /***. BD*( 2) C 4 - C 11 12.82 0.23 0.049 11. BD ( 2) C 5 - C 6 /***. BD*( 2) C 8 - C 9 16.12 0.23 0.054 11. BD ( 2) C 5 - C 6 /***. BD*( 1) C 12 - C 14 1.93 0.55 0.032 11. BD ( 2) C 5 - C 6 /***. BD*( 1) C 12 - C 18 1.66 0.54 0.029 11. BD ( 2) C 5 - C 6 /***. BD*( 1) C 18 - H 20 0.52 0.58 0.017 11. BD ( 2) C 5 - C 6 /***. BD*( 1) C 52 - H 53 0.63 0.61 0.019 12. BD ( 1) C 5 - C 12 /245. RY*( 1) C 4 1.66 1.98 0.051 12. BD ( 1) C 5 - C 12 /281. RY*( 1) C 6 1.51 1.97 0.049 12. BD ( 1) C 5 - C 12 /387. RY*( 2) C 14 0.79 1.37 0.030 12. BD ( 1) C 5 - C 12 /420. RY*( 2) C 18 0.55 1.33 0.024 12. BD ( 1) C 5 - C 12 /***. BD*( 1) C 4 - C 5 2.76 1.05 0.048 12. BD ( 1) C 5 - C 12 /***. BD*( 1) C 4 - C 11 3.01 1.05 0.050 12. BD ( 1) C 5 - C 12 /***. BD*( 1) C 5 - C 6 1.89 1.06 0.040 12. BD ( 1) C 5 - C 12 /***. BD*( 1) C 6 - C 8 2.79 1.07 0.049 12. BD ( 1) C 5 - C 12 /***. BD*( 1) C 12 - H 13 0.78 0.95 0.024 12. BD ( 1) C 5 - C 12 /***. BD*( 1) C 12 - C 14 0.98 0.87 0.026 12. BD ( 1) C 5 - C 12 /***. BD*( 1) C 12 - C 18 0.85 0.87 0.024 12. BD ( 1) C 5 - C 12 /***. BD*( 1) C 14 - H 16 1.15 0.90 0.029 12. BD ( 1) C 5 - C 12 /***. BD*( 1) C 18 - H 20 1.17 0.90 0.029 13. BD ( 1) C 6 - H 7 /263. RY*( 1) C 5 1.59 1.78 0.048 13. BD ( 1) C 6 - H 7 /304. RY*( 1) C 8 1.45 1.92 0.047 13. BD ( 1) C 6 - H 7 /***. BD*( 1) C 4 - C 5 4.93 0.96 0.061 13. BD ( 1) C 6 - H 7 /***. BD*( 1) C 5 - C 6 0.85 0.97 0.026 13. BD ( 1) C 6 - H 7 /***. BD*( 1) C 8 - C 9 3.52 0.98 0.052 13. BD ( 1) C 6 - H 7 /***. BD*( 1) C 8 - H 116 0.57 0.84 0.020 14. BD ( 1) C 6 - C 8 /263. RY*( 1) C 5 0.90 1.95 0.038 14. BD ( 1) C 6 - C 8 /264. RY*( 2) C 5 1.28 1.64 0.041 14. BD ( 1) C 6 - C 8 /265. RY*( 3) C 5 0.59 1.67 0.028 14. BD ( 1) C 6 - C 8 /322. RY*( 1) C 9 0.64 2.05 0.033 14. BD ( 1) C 6 - C 8 /323. RY*( 2) C 9 1.44 2.01 0.048 14. BD ( 1) C 6 - C 8 /***. BD*( 1) C 5 - C 6 3.73 1.14 0.058 14. BD ( 1) C 6 - C 8 /***. BD*( 1) C 5 - C 12 3.25 0.99 0.051 14. BD ( 1) C 6 - C 8 /***. BD*( 1) C 6 - H 7 1.02 1.02 0.029 14. BD ( 1) C 6 - C 8 /***. BD*( 1) C 8 - C 9 2.79 1.15 0.051 14. BD ( 1) C 6 - C 8 /***. BD*( 1) C 8 - H 116 1.01 1.01 0.029 14. BD ( 1) C 6 - C 8 /***. BD*( 1) C 9 - H 10 2.56 1.02 0.046 15. BD ( 1) C 8 - C 9 /281. RY*( 1) C 6 0.67 2.05 0.033 15. BD ( 1) C 8 - C 9 /282. RY*( 2) C 6 1.37 1.95 0.046 15. BD ( 1) C 8 - C 9 /345. RY*( 1) C 11 0.87 2.00 0.037 15. BD ( 1) C 8 - C 9 /346. RY*( 2) C 11 1.38 1.80 0.045 15. BD ( 1) C 8 - C 9 /***. BD*( 1) C 6 - H 7 2.63 1.02 0.046 15. BD ( 1) C 8 - C 9 /***. BD*( 1) C 6 - C 8 2.83 1.15 0.051 15. BD ( 1) C 8 - C 9 /***. BD*( 1) C 8 - H 116 0.98 1.01 0.028 15. BD ( 1) C 8 - C 9 /***. BD*( 1) C 9 - H 10 1.02 1.02 0.029 15. BD ( 1) C 8 - C 9 /***. BD*( 1) C 9 - C 11 3.65 1.14 0.058 15. BD ( 1) C 8 - C 9 /***. BD*( 1) C 11 - C 22 3.19 0.99 0.050 16. BD ( 2) C 8 - C 9 /283. RY*( 3) C 6 0.72 0.92 0.025 16. BD ( 2) C 8 - C 9 /***. BD*( 2) C 4 - C 11 16.51 0.23 0.056 16. BD ( 2) C 8 - C 9 /***. BD*( 2) C 5 - C 6 14.40 0.24 0.052 17. BD ( 1) C 8 - H 116 /281. RY*( 1) C 6 1.37 1.88 0.046 17. BD ( 1) C 8 - H 116 /322. RY*( 1) C 9 1.41 1.88 0.046 17. BD ( 1) C 8 - H 116 /329. RY*( 8) C 9 0.55 3.21 0.038 17. BD ( 1) C 8 - H 116 /***. BD*( 1) C 5 - C 6 4.03 0.97 0.056 17. BD ( 1) C 8 - H 116 /***. BD*( 1) C 6 - H 7 0.57 0.85 0.020 17. BD ( 1) C 8 - H 116 /***. BD*( 1) C 9 - H 10 0.58 0.85 0.020 17. BD ( 1) C 8 - H 116 /***. BD*( 1) C 9 - C 11 4.06 0.97 0.056 18. BD ( 1) C 9 - H 10 /304. RY*( 1) C 8 1.47 1.92 0.048 18. BD ( 1) C 9 - H 10 /345. RY*( 1) C 11 1.60 1.83 0.049 18. BD ( 1) C 9 - H 10 /***. BD*( 1) C 4 - C 11 4.80 0.96 0.061 18. BD ( 1) C 9 - H 10 /***. BD*( 1) C 6 - C 8 3.54 0.98 0.053 18. BD ( 1) C 9 - H 10 /***. BD*( 1) C 8 - H 116 0.57 0.84 0.020 18. BD ( 1) C 9 - H 10 /***. BD*( 1) C 9 - C 11 0.80 0.97 0.025 19. BD ( 1) C 9 - C 11 /245. RY*( 1) C 4 0.98 2.06 0.040 19. BD ( 1) C 9 - C 11 /304. RY*( 1) C 8 0.75 2.09 0.036 19. BD ( 1) C 9 - C 11 /305. RY*( 2) C 8 1.44 2.12 0.050 19. BD ( 1) C 9 - C 11 /338. RY*( 17) C 9 0.60 17.63 0.092 19. BD ( 1) C 9 - C 11 /452. RY*( 1) C 22 1.45 1.57 0.043 19. BD ( 1) C 9 - C 11 /***. BD*( 1) P 2 - C 4 5.13 0.81 0.058 19. BD ( 1) C 9 - C 11 /***. BD*( 1) C 4 - C 11 4.25 1.12 0.062 19. BD ( 1) C 9 - C 11 /***. BD*( 1) C 8 - C 9 3.21 1.14 0.054 19. BD ( 1) C 9 - C 11 /***. BD*( 1) C 8 - H 116 2.15 1.01 0.042 19. BD ( 1) C 9 - C 11 /***. BD*( 1) C 9 - H 10 1.15 1.01 0.031 19. BD ( 1) C 9 - C 11 /***. BD*( 1) C 11 - C 22 1.90 0.98 0.039 19. BD ( 1) C 9 - C 11 /***. BD*( 1) C 22 - H 23 1.01 1.01 0.029 20. BD ( 1) C 11 - C 22 /245. RY*( 1) C 4 1.41 1.99 0.048 20. BD ( 1) C 11 - C 22 /322. RY*( 1) C 9 1.41 1.97 0.047 20. BD ( 1) C 11 - C 22 /509. RY*( 2) C 28 0.52 1.40 0.024 20. BD ( 1) C 11 - C 22 /***. BD*( 1) C 4 - C 5 2.78 1.05 0.048 20. BD ( 1) C 11 - C 22 /***. BD*( 1) C 4 - C 11 2.81 1.05 0.049 20. BD ( 1) C 11 - C 22 /***. BD*( 1) C 8 - C 9 2.73 1.07 0.048 20. BD ( 1) C 11 - C 22 /***. BD*( 1) C 9 - C 11 1.91 1.06 0.040 20. BD ( 1) C 11 - C 22 /***. BD*( 1) C 22 - H 23 0.73 0.94 0.023 20. BD ( 1) C 11 - C 22 /***. BD*( 1) C 22 - C 24 0.89 0.87 0.025 20. BD ( 1) C 11 - C 22 /***. BD*( 1) C 22 - C 28 0.98 0.86 0.026 20. BD ( 1) C 11 - C 22 /***. BD*( 1) C 24 - H 26 1.00 0.91 0.027 20. BD ( 1) C 11 - C 22 /***. BD*( 1) C 28 - H 30 1.25 0.90 0.030 21. BD ( 1) C 12 - H 13 /***. BD*( 1)Sn 1 - P 2 1.00 0.55 0.021 21. BD ( 1) C 12 - H 13 /***. BD*( 1) P 2 - C 4 0.53 0.61 0.016 21. BD ( 1) C 12 - H 13 /***. BD*( 1) C 5 - C 6 3.88 0.94 0.054 21. BD ( 1) C 12 - H 13 /***. BD*( 1) C 14 - H 17 2.46 0.78 0.039 21. BD ( 1) C 12 - H 13 /***. BD*( 1) C 18 - H 19 2.42 0.78 0.039 22. BD ( 1) C 12 - C 14 /265. RY*( 3) C 5 1.28 1.58 0.040 22. BD ( 1) C 12 - C 14 /381. RY*( 1) H 13 0.61 1.38 0.026 22. BD ( 1) C 12 - C 14 /419. RY*( 1) C 18 1.05 1.24 0.032 22. BD ( 1) C 12 - C 14 /***. BD*( 1) C 4 - C 5 1.62 1.04 0.037 22. BD ( 1) C 12 - C 14 /***. BD*( 2) C 5 - C 6 1.49 0.55 0.028 22. BD ( 1) C 12 - C 14 /***. BD*( 1) C 5 - C 12 1.19 0.90 0.029 22. BD ( 1) C 12 - C 14 /***. BD*( 1) C 12 - H 13 0.82 0.94 0.025 22. BD ( 1) C 12 - C 14 /***. BD*( 1) C 12 - C 18 0.67 0.86 0.021 22. BD ( 1) C 12 - C 14 /***. BD*( 1) C 18 - H 21 1.51 0.90 0.033 23. BD ( 1) C 12 - C 18 /264. RY*( 2) C 5 1.14 1.55 0.038 23. BD ( 1) C 12 - C 18 /381. RY*( 1) H 13 0.75 1.38 0.029 23. BD ( 1) C 12 - C 18 /386. RY*( 1) C 14 1.02 1.27 0.032 23. BD ( 1) C 12 - C 18 /***. BD*( 1) C 4 - C 5 1.86 1.03 0.039 23. BD ( 1) C 12 - C 18 /***. BD*( 2) C 5 - C 6 1.94 0.55 0.032 23. BD ( 1) C 12 - C 18 /***. BD*( 1) C 5 - C 12 1.36 0.90 0.031 23. BD ( 1) C 12 - C 18 /***. BD*( 1) C 12 - H 13 0.75 0.94 0.024 23. BD ( 1) C 12 - C 18 /***. BD*( 1) C 12 - C 14 0.64 0.86 0.021 23. BD ( 1) C 12 - C 18 /***. BD*( 1) C 14 - H 15 1.58 0.92 0.034 24. BD ( 1) C 14 - H 15 /363. RY*( 1) C 12 0.75 1.39 0.029 24. BD ( 1) C 14 - H 15 /***. BD*( 1) C 12 - C 18 3.11 0.76 0.044 25. BD ( 1) C 14 - H 16 /364. RY*( 2) C 12 0.58 1.47 0.026 25. BD ( 1) C 14 - H 16 /***. BD*( 1) C 5 - C 12 3.52 0.80 0.048 26. BD ( 1) C 14 - H 17 /364. RY*( 2) C 12 0.64 1.48 0.027 26. BD ( 1) C 14 - H 17 /***. BD*( 1) C 12 - H 13 2.44 0.84 0.041 27. BD ( 1) C 18 - H 19 /364. RY*( 2) C 12 0.80 1.48 0.031 27. BD ( 1) C 18 - H 19 /***. BD*( 1) C 12 - H 13 2.29 0.84 0.039 28. BD ( 1) C 18 - H 20 /***. BD*( 1) C 5 - C 12 3.20 0.81 0.046 29. BD ( 1) C 18 - H 21 /363. RY*( 1) C 12 0.92 1.39 0.032 29. BD ( 1) C 18 - H 21 /***. BD*( 1) C 12 - C 14 3.13 0.76 0.044 30. BD ( 1) C 22 - H 23 /194. LP*( 2)Sn 1 1.04 0.37 0.018 30. BD ( 1) C 22 - H 23 /***. BD*( 1) P 2 - C 32 0.70 0.59 0.018 30. BD ( 1) C 22 - H 23 /***. BD*( 1) C 9 - C 11 3.69 0.95 0.053 30. BD ( 1) C 22 - H 23 /***. BD*( 1) C 24 - H 27 2.53 0.79 0.040 30. BD ( 1) C 22 - H 23 /***. BD*( 1) C 28 - H 29 2.19 0.79 0.037 31. BD ( 1) C 22 - C 24 /346. RY*( 2) C 11 1.09 1.71 0.039 31. BD ( 1) C 22 - C 24 /470. RY*( 1) H 23 0.82 1.28 0.029 31. BD ( 1) C 22 - C 24 /508. RY*( 1) C 28 1.01 1.24 0.032 31. BD ( 1) C 22 - C 24 /***. BD*( 1) C 4 - C 11 2.25 1.04 0.043 31. BD ( 1) C 22 - C 24 /***. BD*( 2) C 4 - C 11 1.56 0.55 0.029 31. BD ( 1) C 22 - C 24 /***. BD*( 1) C 11 - C 22 1.25 0.90 0.030 31. BD ( 1) C 22 - C 24 /***. BD*( 1) C 22 - H 23 0.81 0.93 0.024 31. BD ( 1) C 22 - C 24 /***. BD*( 1) C 22 - C 28 0.77 0.85 0.023 31. BD ( 1) C 22 - C 24 /***. BD*( 1) C 28 - H 31 1.64 0.91 0.035 32. BD ( 1) C 22 - C 28 /347. RY*( 3) C 11 1.42 1.47 0.041 32. BD ( 1) C 22 - C 28 /475. RY*( 1) C 24 1.04 1.24 0.032 32. BD ( 1) C 22 - C 28 /***. BD*( 1) C 4 - C 11 1.24 1.04 0.032 32. BD ( 1) C 22 - C 28 /***. BD*( 2) C 4 - C 11 2.19 0.55 0.034 32. BD ( 1) C 22 - C 28 /***. BD*( 1) C 11 - C 22 1.18 0.90 0.029 32. BD ( 1) C 22 - C 28 /***. BD*( 1) C 22 - H 23 0.74 0.93 0.023 32. BD ( 1) C 22 - C 28 /***. BD*( 1) C 22 - C 24 0.69 0.86 0.022 32. BD ( 1) C 22 - C 28 /***. BD*( 1) C 24 - H 25 1.56 0.90 0.034 33. BD ( 1) C 24 - H 25 /452. RY*( 1) C 22 0.72 1.40 0.028 33. BD ( 1) C 24 - H 25 /454. RY*( 3) C 22 0.58 1.47 0.026 33. BD ( 1) C 24 - H 25 /***. BD*( 1) C 22 - C 28 3.15 0.76 0.044 34. BD ( 1) C 24 - H 26 /453. RY*( 2) C 22 0.61 1.51 0.027 34. BD ( 1) C 24 - H 26 /***. BD*( 1) C 11 - C 22 3.48 0.80 0.047 35. BD ( 1) C 24 - H 27 /453. RY*( 2) C 22 0.63 1.51 0.028 35. BD ( 1) C 24 - H 27 /***. BD*( 1) C 22 - H 23 2.26 0.84 0.039 36. BD ( 1) C 28 - H 29 /453. RY*( 2) C 22 0.56 1.51 0.026 36. BD ( 1) C 28 - H 29 /***. BD*( 1) C 22 - H 23 2.72 0.84 0.043 37. BD ( 1) C 28 - H 30 /***. BD*( 1) C 11 - C 22 3.09 0.81 0.045 38. BD ( 1) C 28 - H 31 /452. RY*( 1) C 22 0.52 1.40 0.024 38. BD ( 1) C 28 - H 31 /***. BD*( 1)Sn 1 - P 3 1.40 0.57 0.025 38. BD ( 1) C 28 - H 31 /***. BD*( 1) C 22 - C 24 2.83 0.77 0.042 39. BD ( 1) C 32 - C 33 /194. LP*( 2)Sn 1 1.72 0.56 0.029 39. BD ( 1) C 32 - C 33 /577. RY*( 1) C 34 0.57 2.04 0.031 39. BD ( 1) C 32 - C 33 /581. RY*( 5) C 34 0.52 2.79 0.034 39. BD ( 1) C 32 - C 33 /641. RY*( 1) C 39 1.89 1.94 0.054 39. BD ( 1) C 32 - C 33 /642. RY*( 2) C 39 0.89 1.63 0.034 39. BD ( 1) C 32 - C 33 /659. RY*( 1) C 40 0.66 1.56 0.029 39. BD ( 1) C 32 - C 33 /***. BD*( 1)Sn 1 - P 2 0.63 0.75 0.019 39. BD ( 1) C 32 - C 33 /***. BD*( 1) P 2 - C 32 0.98 0.78 0.025 39. BD ( 1) C 32 - C 33 /***. BD*( 1) C 32 - C 39 2.99 1.10 0.051 39. BD ( 1) C 32 - C 33 /***. BD*( 1) C 33 - C 34 3.77 1.14 0.058 39. BD ( 1) C 32 - C 33 /***. BD*( 1) C 33 - C 40 2.68 0.99 0.046 39. BD ( 1) C 32 - C 33 /***. BD*( 1) C 34 - H 35 2.11 1.01 0.041 39. BD ( 1) C 32 - C 33 /***. BD*( 1) C 39 - C 50 4.13 0.98 0.057 39. BD ( 1) C 32 - C 33 /***. BD*( 1) C 40 - C 42 0.75 0.95 0.024 40. BD ( 1) C 32 - C 39 /194. LP*( 2)Sn 1 2.45 0.56 0.034 40. BD ( 1) C 32 - C 39 /559. RY*( 1) C 33 2.15 1.94 0.058 40. BD ( 1) C 32 - C 39 /561. RY*( 3) C 33 0.81 1.73 0.034 40. BD ( 1) C 32 - C 39 /618. RY*( 1) C 37 0.57 2.03 0.031 40. BD ( 1) C 32 - C 39 /748. RY*( 1) C 50 0.61 1.59 0.028 40. BD ( 1) C 32 - C 39 /***. BD*( 1) P 2 - C 32 1.16 0.78 0.027 40. BD ( 1) C 32 - C 39 /***. BD*( 1) C 32 - C 33 3.13 1.11 0.053 40. BD ( 1) C 32 - C 39 /***. BD*( 1) C 33 - C 40 3.70 0.99 0.054 40. BD ( 1) C 32 - C 39 /***. BD*( 1) C 37 - H 38 2.00 1.01 0.040 40. BD ( 1) C 32 - C 39 /***. BD*( 1) C 37 - C 39 3.71 1.13 0.058 40. BD ( 1) C 32 - C 39 /***. BD*( 1) C 39 - C 50 2.69 0.98 0.046 40. BD ( 1) C 32 - C 39 /***. BD*( 1) C 50 - C 56 0.55 0.94 0.020 41. BD ( 2) C 32 - C 39 /194. LP*( 2)Sn 1 8.05 0.17 0.035 41. BD ( 2) C 32 - C 39 /201. RY*( 1) P 2 0.73 0.96 0.026 41. BD ( 2) C 32 - C 39 /560. RY*( 2) C 33 0.75 1.08 0.028 41. BD ( 2) C 32 - C 39 /620. RY*( 3) C 37 1.23 0.85 0.032 41. BD ( 2) C 32 - C 39 /***. BD*( 1) P 2 - C 4 0.57 0.43 0.015 41. BD ( 2) C 32 - C 39 /***. BD*( 2) C 33 - C 34 15.13 0.24 0.055 41. BD ( 2) C 32 - C 39 /***. BD*( 2) C 36 - C 37 12.39 0.24 0.049 41. BD ( 2) C 32 - C 39 /***. BD*( 1) C 50 - C 52 2.22 0.56 0.034 41. BD ( 2) C 32 - C 39 /***. BD*( 1) C 50 - C 56 1.81 0.55 0.031 42. BD ( 1) C 33 - C 34 /543. RY*( 3) C 32 0.60 1.77 0.029 42. BD ( 1) C 33 - C 34 /594. RY*( 18) C 34 0.60 18.61 0.095 42. BD ( 1) C 33 - C 34 /600. RY*( 1) C 36 0.80 2.10 0.037 42. BD ( 1) C 33 - C 34 /601. RY*( 2) C 36 1.42 2.14 0.050 42. BD ( 1) C 33 - C 34 /659. RY*( 1) C 40 1.62 1.56 0.045 42. BD ( 1) C 33 - C 34 /***. BD*( 1) P 2 - C 32 4.52 0.78 0.053 42. BD ( 1) C 33 - C 34 /***. BD*( 1) C 32 - C 33 4.09 1.11 0.060 42. BD ( 1) C 33 - C 34 /***. BD*( 1) C 33 - C 40 1.90 0.99 0.039 42. BD ( 1) C 33 - C 34 /***. BD*( 1) C 34 - H 35 1.24 1.02 0.032 42. BD ( 1) C 33 - C 34 /***. BD*( 1) C 34 - C 36 3.28 1.14 0.055 42. BD ( 1) C 33 - C 34 /***. BD*( 1) C 36 - H 119 2.12 1.01 0.041 42. BD ( 1) C 33 - C 34 /***. BD*( 1) C 40 - H 41 0.90 1.04 0.027 43. BD ( 2) C 33 - C 34 /602. RY*( 3) C 36 1.11 0.75 0.028 43. BD ( 2) C 33 - C 34 /***. BD*( 2) C 32 - C 39 11.68 0.22 0.046 43. BD ( 2) C 33 - C 34 /***. BD*( 2) C 36 - C 37 16.27 0.23 0.055 43. BD ( 2) C 33 - C 34 /***. BD*( 1) C 40 - C 42 1.02 0.55 0.023 43. BD ( 2) C 33 - C 34 /***. BD*( 1) C 40 - C 46 2.27 0.55 0.034 44. BD ( 1) C 33 - C 40 /541. RY*( 1) C 32 1.23 1.86 0.043 44. BD ( 1) C 33 - C 40 /542. RY*( 2) C 32 0.52 1.51 0.025 44. BD ( 1) C 33 - C 40 /577. RY*( 1) C 34 1.49 1.96 0.049 44. BD ( 1) C 33 - C 40 /716. RY*( 2) C 46 0.75 1.35 0.029 44. BD ( 1) C 33 - C 40 /***. BD*( 1) C 32 - C 33 2.87 1.03 0.048 44. BD ( 1) C 33 - C 40 /***. BD*( 1) C 32 - C 39 2.90 1.03 0.049 44. BD ( 1) C 33 - C 40 /***. BD*( 1) C 33 - C 34 1.91 1.06 0.040 44. BD ( 1) C 33 - C 40 /***. BD*( 1) C 34 - C 36 2.87 1.06 0.049 44. BD ( 1) C 33 - C 40 /***. BD*( 1) C 40 - H 41 0.68 0.95 0.023 44. BD ( 1) C 33 - C 40 /***. BD*( 1) C 40 - C 42 0.87 0.87 0.025 44. BD ( 1) C 33 - C 40 /***. BD*( 1) C 40 - C 46 0.87 0.87 0.025 44. BD ( 1) C 33 - C 40 /***. BD*( 1) C 42 - H 44 0.96 0.91 0.027 44. BD ( 1) C 33 - C 40 /***. BD*( 1) C 46 - H 48 1.25 0.91 0.030 45. BD ( 1) C 34 - H 35 /559. RY*( 1) C 33 1.64 1.77 0.048 45. BD ( 1) C 34 - H 35 /600. RY*( 1) C 36 1.43 1.93 0.047 45. BD ( 1) C 34 - H 35 /***. BD*( 1) C 32 - C 33 5.00 0.94 0.061 45. BD ( 1) C 34 - H 35 /***. BD*( 1) C 33 - C 34 0.95 0.97 0.027 45. BD ( 1) C 34 - H 35 /***. BD*( 1) C 36 - C 37 3.54 0.98 0.053 45. BD ( 1) C 34 - H 35 /***. BD*( 1) C 36 - H 119 0.58 0.84 0.020 46. BD ( 1) C 34 - C 36 /559. RY*( 1) C 33 0.68 1.94 0.033 46. BD ( 1) C 34 - C 36 /560. RY*( 2) C 33 0.69 1.48 0.029 46. BD ( 1) C 34 - C 36 /561. RY*( 3) C 33 1.31 1.73 0.043 46. BD ( 1) C 34 - C 36 /618. RY*( 1) C 37 0.69 2.04 0.034 46. BD ( 1) C 34 - C 36 /619. RY*( 2) C 37 1.43 2.02 0.048 46. BD ( 1) C 34 - C 36 /***. BD*( 1) C 33 - C 34 3.72 1.15 0.058 46. BD ( 1) C 34 - C 36 /***. BD*( 1) C 33 - C 40 3.23 1.00 0.051 46. BD ( 1) C 34 - C 36 /***. BD*( 1) C 34 - H 35 1.00 1.02 0.029 46. BD ( 1) C 34 - C 36 /***. BD*( 1) C 36 - C 37 2.80 1.15 0.051 46. BD ( 1) C 34 - C 36 /***. BD*( 1) C 36 - H 119 0.96 1.02 0.028 46. BD ( 1) C 34 - C 36 /***. BD*( 1) C 37 - H 38 2.63 1.02 0.046 47. BD ( 1) C 36 - C 37 /577. RY*( 1) C 34 0.72 2.05 0.035 47. BD ( 1) C 36 - C 37 /578. RY*( 2) C 34 1.37 1.94 0.046 47. BD ( 1) C 36 - C 37 /641. RY*( 1) C 39 0.75 1.95 0.034 47. BD ( 1) C 36 - C 37 /642. RY*( 2) C 39 0.84 1.64 0.033 47. BD ( 1) C 36 - C 37 /643. RY*( 3) C 39 1.18 1.60 0.039 47. BD ( 1) C 36 - C 37 /***. BD*( 1) C 34 - H 35 2.52 1.03 0.045 47. BD ( 1) C 36 - C 37 /***. BD*( 1) C 34 - C 36 2.77 1.15 0.050 47. BD ( 1) C 36 - C 37 /***. BD*( 1) C 36 - H 119 1.01 1.02 0.029 47. BD ( 1) C 36 - C 37 /***. BD*( 1) C 37 - H 38 1.06 1.02 0.029 47. BD ( 1) C 36 - C 37 /***. BD*( 1) C 37 - C 39 3.79 1.14 0.059 47. BD ( 1) C 36 - C 37 /***. BD*( 1) C 39 - C 50 3.05 0.99 0.049 48. BD ( 2) C 36 - C 37 /579. RY*( 3) C 34 0.80 0.89 0.026 48. BD ( 2) C 36 - C 37 /***. BD*( 2) C 32 - C 39 17.54 0.22 0.057 48. BD ( 2) C 36 - C 37 /***. BD*( 2) C 33 - C 34 13.76 0.24 0.051 49. BD ( 1) C 36 - H 119 /577. RY*( 1) C 34 1.40 1.88 0.046 49. BD ( 1) C 36 - H 119 /618. RY*( 1) C 37 1.39 1.87 0.046 49. BD ( 1) C 36 - H 119 /***. BD*( 1) C 33 - C 34 4.03 0.98 0.056 49. BD ( 1) C 36 - H 119 /***. BD*( 1) C 34 - H 35 0.59 0.86 0.020 49. BD ( 1) C 36 - H 119 /***. BD*( 1) C 37 - H 38 0.59 0.85 0.020 49. BD ( 1) C 36 - H 119 /***. BD*( 1) C 37 - C 39 4.15 0.97 0.057 50. BD ( 1) C 37 - H 38 /600. RY*( 1) C 36 1.43 1.93 0.047 50. BD ( 1) C 37 - H 38 /641. RY*( 1) C 39 1.59 1.78 0.048 50. BD ( 1) C 37 - H 38 /***. BD*( 1) C 32 - C 39 5.00 0.94 0.061 50. BD ( 1) C 37 - H 38 /***. BD*( 1) C 34 - C 36 3.58 0.97 0.053 50. BD ( 1) C 37 - H 38 /***. BD*( 1) C 36 - H 119 0.59 0.84 0.020 50. BD ( 1) C 37 - H 38 /***. BD*( 1) C 37 - C 39 0.90 0.96 0.026 51. BD ( 1) C 37 - C 39 /541. RY*( 1) C 32 1.10 1.94 0.041 51. BD ( 1) C 37 - C 39 /600. RY*( 1) C 36 0.82 2.10 0.037 51. BD ( 1) C 37 - C 39 /601. RY*( 2) C 36 1.49 2.14 0.051 51. BD ( 1) C 37 - C 39 /633. RY*( 16) C 37 0.64 16.84 0.093 51. BD ( 1) C 37 - C 39 /748. RY*( 1) C 50 1.82 1.59 0.048 51. BD ( 1) C 37 - C 39 /***. BD*( 1) P 2 - C 32 4.94 0.78 0.056 51. BD ( 1) C 37 - C 39 /***. BD*( 1) C 32 - C 39 4.00 1.10 0.059 51. BD ( 1) C 37 - C 39 /***. BD*( 1) C 36 - C 37 3.36 1.15 0.056 51. BD ( 1) C 37 - C 39 /***. BD*( 1) C 36 - H 119 2.15 1.01 0.042 51. BD ( 1) C 37 - C 39 /***. BD*( 1) C 37 - H 38 1.17 1.01 0.031 51. BD ( 1) C 37 - C 39 /***. BD*( 1) C 39 - C 50 1.79 0.98 0.037 51. BD ( 1) C 37 - C 39 /***. BD*( 1) C 50 - H 51 1.06 1.03 0.030 52. BD ( 1) C 39 - C 50 /194. LP*( 2)Sn 1 0.99 0.49 0.020 52. BD ( 1) C 39 - C 50 /541. RY*( 1) C 32 1.70 1.86 0.051 52. BD ( 1) C 39 - C 50 /618. RY*( 1) C 37 1.47 1.95 0.048 52. BD ( 1) C 39 - C 50 /772. RY*( 2) C 52 0.58 1.36 0.025 52. BD ( 1) C 39 - C 50 /***. BD*( 1) C 32 - C 33 2.61 1.03 0.046 52. BD ( 1) C 39 - C 50 /***. BD*( 1) C 32 - C 39 2.87 1.03 0.049 52. BD ( 1) C 39 - C 50 /***. BD*( 1) C 36 - C 37 2.91 1.07 0.050 52. BD ( 1) C 39 - C 50 /***. BD*( 1) C 37 - C 39 1.85 1.05 0.039 52. BD ( 1) C 39 - C 50 /***. BD*( 1) C 50 - H 51 0.75 0.96 0.024 52. BD ( 1) C 39 - C 50 /***. BD*( 1) C 50 - C 52 0.97 0.87 0.026 52. BD ( 1) C 39 - C 50 /***. BD*( 1) C 50 - C 56 0.85 0.87 0.024 52. BD ( 1) C 39 - C 50 /***. BD*( 1) C 52 - H 54 1.08 0.91 0.028 52. BD ( 1) C 39 - C 50 /***. BD*( 1) C 56 - H 58 1.02 0.91 0.027 53. BD ( 1) C 40 - H 41 /***. BD*( 1) P 2 - C 4 1.45 0.61 0.027 53. BD ( 1) C 40 - H 41 /***. BD*( 1) P 2 - C 32 0.60 0.57 0.017 53. BD ( 1) C 40 - H 41 /***. BD*( 1) C 33 - C 34 3.78 0.93 0.053 53. BD ( 1) C 40 - H 41 /***. BD*( 1) C 42 - H 45 2.61 0.78 0.041 53. BD ( 1) C 40 - H 41 /***. BD*( 1) C 46 - H 47 2.34 0.78 0.038 54. BD ( 1) C 40 - C 42 /561. RY*( 3) C 33 1.13 1.63 0.039 54. BD ( 1) C 40 - C 42 /715. RY*( 1) C 46 1.00 1.29 0.032 54. BD ( 1) C 40 - C 42 /***. BD*( 1) C 32 - C 33 2.49 1.01 0.045 54. BD ( 1) C 40 - C 42 /***. BD*( 2) C 33 - C 34 0.94 0.54 0.022 54. BD ( 1) C 40 - C 42 /***. BD*( 1) C 33 - C 40 1.23 0.90 0.030 54. BD ( 1) C 40 - C 42 /***. BD*( 1) C 40 - H 41 0.73 0.94 0.023 54. BD ( 1) C 40 - C 42 /***. BD*( 1) C 40 - C 46 0.70 0.86 0.022 54. BD ( 1) C 40 - C 42 /***. BD*( 1) C 46 - H 49 1.56 0.91 0.034 55. BD ( 1) C 40 - C 46 /560. RY*( 2) C 33 1.30 1.38 0.038 55. BD ( 1) C 40 - C 46 /682. RY*( 1) C 42 0.92 1.27 0.031 55. BD ( 1) C 40 - C 46 /***. BD*( 1) C 32 - C 33 1.10 1.01 0.030 55. BD ( 1) C 40 - C 46 /***. BD*( 2) C 33 - C 34 2.62 0.54 0.036 55. BD ( 1) C 40 - C 46 /***. BD*( 1) C 33 - C 40 1.18 0.89 0.029 55. BD ( 1) C 40 - C 46 /***. BD*( 1) C 40 - H 41 0.73 0.94 0.023 55. BD ( 1) C 40 - C 46 /***. BD*( 1) C 40 - C 42 0.65 0.86 0.021 55. BD ( 1) C 40 - C 46 /***. BD*( 1) C 42 - H 43 1.64 0.92 0.035 56. BD ( 1) C 42 - H 43 /659. RY*( 1) C 40 0.64 1.38 0.027 56. BD ( 1) C 42 - H 43 /***. BD*( 1) P 3 - C 88 0.82 0.60 0.020 56. BD ( 1) C 42 - H 43 /***. BD*( 1) C 40 - C 46 2.94 0.76 0.042 57. BD ( 1) C 42 - H 44 /660. RY*( 2) C 40 0.51 1.43 0.024 57. BD ( 1) C 42 - H 44 /***. BD*( 1) C 33 - C 40 3.62 0.80 0.048 58. BD ( 1) C 42 - H 45 /660. RY*( 2) C 40 0.81 1.43 0.030 58. BD ( 1) C 42 - H 45 /***. BD*( 1) C 40 - H 41 2.22 0.85 0.039 59. BD ( 1) C 46 - H 47 /660. RY*( 2) C 40 0.67 1.43 0.028 59. BD ( 1) C 46 - H 47 /***. BD*( 1) C 40 - H 41 2.45 0.85 0.041 60. BD ( 1) C 46 - H 48 /***. BD*( 1) C 33 - C 40 3.06 0.80 0.044 61. BD ( 1) C 46 - H 49 /659. RY*( 1) C 40 0.70 1.38 0.028 61. BD ( 1) C 46 - H 49 /***. BD*( 1) C 40 - C 42 2.92 0.77 0.042 62. BD ( 1) C 50 - H 51 /194. LP*( 2)Sn 1 0.74 0.37 0.015 62. BD ( 1) C 50 - H 51 /***. BD*( 1)Sn 1 - P 3 0.80 0.56 0.019 62. BD ( 1) C 50 - H 51 /***. BD*( 1) C 37 - C 39 3.80 0.94 0.053 62. BD ( 1) C 50 - H 51 /***. BD*( 1) C 52 - H 55 2.29 0.79 0.038 62. BD ( 1) C 50 - H 51 /***. BD*( 1) C 56 - H 57 2.30 0.79 0.038 63. BD ( 1) C 50 - C 52 /642. RY*( 2) C 39 0.83 1.54 0.032 63. BD ( 1) C 50 - C 52 /766. RY*( 1) H 51 0.71 1.32 0.027 63. BD ( 1) C 50 - C 52 /804. RY*( 1) C 56 0.91 1.25 0.030 63. BD ( 1) C 50 - C 52 /***. BD*( 1) C 32 - C 39 1.61 1.01 0.036 63. BD ( 1) C 50 - C 52 /***. BD*( 2) C 32 - C 39 2.09 0.52 0.033 63. BD ( 1) C 50 - C 52 /***. BD*( 1) C 39 - C 50 1.32 0.89 0.031 63. BD ( 1) C 50 - C 52 /***. BD*( 1) C 50 - H 51 0.96 0.94 0.027 63. BD ( 1) C 50 - C 52 /***. BD*( 1) C 50 - C 56 0.76 0.85 0.023 63. BD ( 1) C 50 - C 52 /***. BD*( 1) C 56 - H 59 1.64 0.91 0.035 64. BD ( 1) C 50 - C 56 /643. RY*( 3) C 39 0.94 1.49 0.034 64. BD ( 1) C 50 - C 56 /771. RY*( 1) C 52 1.04 1.27 0.033 64. BD ( 1) C 50 - C 56 /***. BD*( 1) C 32 - C 39 2.23 1.01 0.042 64. BD ( 1) C 50 - C 56 /***. BD*( 2) C 32 - C 39 2.01 0.52 0.032 64. BD ( 1) C 50 - C 56 /***. BD*( 1) C 39 - C 50 1.22 0.89 0.029 64. BD ( 1) C 50 - C 56 /***. BD*( 1) C 50 - H 51 0.72 0.94 0.023 64. BD ( 1) C 50 - C 56 /***. BD*( 1) C 50 - C 52 0.72 0.86 0.022 64. BD ( 1) C 50 - C 56 /***. BD*( 1) C 52 - H 53 1.64 0.93 0.035 65. BD ( 1) C 52 - H 53 /748. RY*( 1) C 50 0.63 1.41 0.027 65. BD ( 1) C 52 - H 53 /***. BD*( 1) C 50 - C 56 2.93 0.75 0.042 66. BD ( 1) C 52 - H 54 /749. RY*( 2) C 50 0.53 1.36 0.024 66. BD ( 1) C 52 - H 54 /***. BD*( 1) C 39 - C 50 3.53 0.79 0.047 67. BD ( 1) C 52 - H 55 /749. RY*( 2) C 50 0.59 1.36 0.025 67. BD ( 1) C 52 - H 55 /***. BD*( 1) C 50 - H 51 2.49 0.85 0.041 68. BD ( 1) C 56 - H 57 /749. RY*( 2) C 50 0.66 1.37 0.027 68. BD ( 1) C 56 - H 57 /***. BD*( 1) C 50 - H 51 2.39 0.85 0.040 69. BD ( 1) C 56 - H 58 /***. BD*( 1) C 39 - C 50 3.43 0.80 0.047 70. BD ( 1) C 56 - H 59 /194. LP*( 2)Sn 1 1.22 0.38 0.020 70. BD ( 1) C 56 - H 59 /748. RY*( 1) C 50 0.69 1.41 0.028 70. BD ( 1) C 56 - H 59 /***. BD*( 1)Sn 1 - P 3 0.58 0.57 0.016 70. BD ( 1) C 56 - H 59 /***. BD*( 1) C 50 - C 52 2.64 0.77 0.040 71. BD ( 1) C 60 - C 61 /873. RY*( 1) C 62 0.52 2.04 0.029 71. BD ( 1) C 60 - C 61 /878. RY*( 6) C 62 0.54 2.72 0.034 71. BD ( 1) C 60 - C 61 /937. RY*( 1) C 67 1.59 1.99 0.051 71. BD ( 1) C 60 - C 61 /938. RY*( 2) C 67 0.61 1.79 0.030 71. BD ( 1) C 60 - C 61 /955. RY*( 1) C 68 0.72 1.57 0.030 71. BD ( 1) C 60 - C 61 /***. BD*( 1)Sn 1 - P 3 0.64 0.74 0.020 71. BD ( 1) C 60 - C 61 /***. BD*( 1) P 3 - C 60 1.41 0.81 0.030 71. BD ( 1) C 60 - C 61 /***. BD*( 1) C 60 - C 67 3.72 1.12 0.058 71. BD ( 1) C 60 - C 61 /***. BD*( 1) C 61 - C 62 3.79 1.13 0.059 71. BD ( 1) C 60 - C 61 /***. BD*( 1) C 61 - C 68 2.68 0.99 0.046 71. BD ( 1) C 60 - C 61 /***. BD*( 1) C 62 - H 63 2.12 1.01 0.041 71. BD ( 1) C 60 - C 61 /***. BD*( 1) C 67 - C 78 4.04 0.98 0.056 71. BD ( 1) C 60 - C 61 /***. BD*( 1) C 68 - C 70 0.54 0.95 0.020 72. BD ( 1) C 60 - C 67 /855. RY*( 1) C 61 1.76 1.95 0.053 72. BD ( 1) C 60 - C 67 /857. RY*( 3) C 61 0.72 1.66 0.031 72. BD ( 1) C 60 - C 67 /914. RY*( 1) C 65 0.52 2.05 0.029 72. BD ( 1) C 60 - C 67 /919. RY*( 6) C 65 0.51 2.59 0.033 72. BD ( 1) C 60 - C 67 /***. RY*( 1) C 78 0.66 1.57 0.029 72. BD ( 1) C 60 - C 67 /***. BD*( 1) P 3 - C 60 1.31 0.81 0.029 72. BD ( 1) C 60 - C 67 /***. BD*( 1) C 60 - C 61 3.79 1.12 0.058 72. BD ( 1) C 60 - C 67 /***. BD*( 1) C 61 - C 68 3.87 0.99 0.055 72. BD ( 1) C 60 - C 67 /***. BD*( 1) C 65 - H 66 2.08 1.01 0.041 72. BD ( 1) C 60 - C 67 /***. BD*( 1) C 65 - C 67 3.82 1.13 0.059 72. BD ( 1) C 60 - C 67 /***. BD*( 1) C 67 - C 78 2.78 0.98 0.047 72. BD ( 1) C 60 - C 67 /***. BD*( 1) C 78 - C 80 0.66 0.94 0.022 73. BD ( 2) C 60 - C 67 /223. RY*( 1) P 3 0.71 0.95 0.025 73. BD ( 2) C 60 - C 67 /857. RY*( 3) C 61 0.60 1.26 0.027 73. BD ( 2) C 60 - C 67 /916. RY*( 3) C 65 1.30 0.76 0.031 73. BD ( 2) C 60 - C 67 /***. BD*( 1) P 3 - C 88 1.86 0.38 0.026 73. BD ( 2) C 60 - C 67 /***. BD*( 2) C 61 - C 62 16.01 0.24 0.055 73. BD ( 2) C 60 - C 67 /***. BD*( 2) C 64 - C 65 13.92 0.23 0.051 73. BD ( 2) C 60 - C 67 /***. BD*( 1) C 78 - C 80 1.68 0.54 0.029 73. BD ( 2) C 60 - C 67 /***. BD*( 1) C 78 - C 84 2.72 0.54 0.037 73. BD ( 2) C 60 - C 67 /***. BD*( 1) C 106 - H 107 0.84 0.63 0.022 74. BD ( 1) C 61 - C 62 /837. RY*( 1) C 60 1.05 2.06 0.042 74. BD ( 1) C 61 - C 62 /839. RY*( 3) C 60 0.63 1.84 0.031 74. BD ( 1) C 61 - C 62 /890. RY*( 18) C 62 0.62 18.89 0.097 74. BD ( 1) C 61 - C 62 /896. RY*( 1) C 64 0.82 2.09 0.037 74. BD ( 1) C 61 - C 62 /897. RY*( 2) C 64 1.47 2.12 0.050 74. BD ( 1) C 61 - C 62 /955. RY*( 1) C 68 1.60 1.57 0.045 74. BD ( 1) C 61 - C 62 /***. BD*( 1) P 3 - C 60 5.05 0.81 0.057 74. BD ( 1) C 61 - C 62 /***. BD*( 1) C 60 - C 61 4.16 1.12 0.061 74. BD ( 1) C 61 - C 62 /***. BD*( 1) C 61 - C 68 1.87 0.99 0.038 74. BD ( 1) C 61 - C 62 /***. BD*( 1) C 62 - H 63 1.15 1.01 0.031 74. BD ( 1) C 61 - C 62 /***. BD*( 1) C 62 - C 64 3.26 1.14 0.055 74. BD ( 1) C 61 - C 62 /***. BD*( 1) C 64 - H 118 2.19 1.01 0.042 74. BD ( 1) C 61 - C 62 /***. BD*( 1) C 68 - H 69 0.96 1.02 0.028 75. BD ( 2) C 61 - C 62 /898. RY*( 3) C 64 1.25 0.73 0.030 75. BD ( 2) C 61 - C 62 /***. BD*( 2) C 60 - C 67 12.82 0.23 0.049 75. BD ( 2) C 61 - C 62 /***. BD*( 2) C 64 - C 65 16.12 0.23 0.054 75. BD ( 2) C 61 - C 62 /***. BD*( 1) C 68 - C 70 1.93 0.55 0.032 75. BD ( 2) C 61 - C 62 /***. BD*( 1) C 68 - C 74 1.66 0.54 0.029 75. BD ( 2) C 61 - C 62 /***. BD*( 1) C 74 - H 76 0.52 0.58 0.017 75. BD ( 2) C 61 - C 62 /***. BD*( 1) C 108 - H 109 0.63 0.61 0.019 76. BD ( 1) C 61 - C 68 /837. RY*( 1) C 60 1.66 1.98 0.051 76. BD ( 1) C 61 - C 68 /873. RY*( 1) C 62 1.51 1.97 0.049 76. BD ( 1) C 61 - C 68 /979. RY*( 2) C 70 0.79 1.37 0.030 76. BD ( 1) C 61 - C 68 /***. RY*( 2) C 74 0.55 1.33 0.024 76. BD ( 1) C 61 - C 68 /***. BD*( 1) C 60 - C 61 2.76 1.05 0.048 76. BD ( 1) C 61 - C 68 /***. BD*( 1) C 60 - C 67 3.01 1.05 0.050 76. BD ( 1) C 61 - C 68 /***. BD*( 1) C 61 - C 62 1.89 1.06 0.040 76. BD ( 1) C 61 - C 68 /***. BD*( 1) C 62 - C 64 2.79 1.07 0.049 76. BD ( 1) C 61 - C 68 /***. BD*( 1) C 68 - H 69 0.78 0.95 0.024 76. BD ( 1) C 61 - C 68 /***. BD*( 1) C 68 - C 70 0.98 0.87 0.026 76. BD ( 1) C 61 - C 68 /***. BD*( 1) C 68 - C 74 0.85 0.87 0.024 76. BD ( 1) C 61 - C 68 /***. BD*( 1) C 70 - H 72 1.15 0.90 0.029 76. BD ( 1) C 61 - C 68 /***. BD*( 1) C 74 - H 76 1.17 0.90 0.029 77. BD ( 1) C 62 - H 63 /855. RY*( 1) C 61 1.59 1.78 0.048 77. BD ( 1) C 62 - H 63 /896. RY*( 1) C 64 1.45 1.92 0.047 77. BD ( 1) C 62 - H 63 /***. BD*( 1) C 60 - C 61 4.93 0.96 0.061 77. BD ( 1) C 62 - H 63 /***. BD*( 1) C 61 - C 62 0.85 0.97 0.026 77. BD ( 1) C 62 - H 63 /***. BD*( 1) C 64 - C 65 3.52 0.98 0.052 77. BD ( 1) C 62 - H 63 /***. BD*( 1) C 64 - H 118 0.57 0.84 0.020 78. BD ( 1) C 62 - C 64 /855. RY*( 1) C 61 0.90 1.95 0.038 78. BD ( 1) C 62 - C 64 /856. RY*( 2) C 61 1.28 1.64 0.041 78. BD ( 1) C 62 - C 64 /857. RY*( 3) C 61 0.59 1.67 0.028 78. BD ( 1) C 62 - C 64 /914. RY*( 1) C 65 0.64 2.05 0.033 78. BD ( 1) C 62 - C 64 /915. RY*( 2) C 65 1.44 2.01 0.048 78. BD ( 1) C 62 - C 64 /***. BD*( 1) C 61 - C 62 3.73 1.14 0.058 78. BD ( 1) C 62 - C 64 /***. BD*( 1) C 61 - C 68 3.25 0.99 0.051 78. BD ( 1) C 62 - C 64 /***. BD*( 1) C 62 - H 63 1.02 1.02 0.029 78. BD ( 1) C 62 - C 64 /***. BD*( 1) C 64 - C 65 2.79 1.15 0.051 78. BD ( 1) C 62 - C 64 /***. BD*( 1) C 64 - H 118 1.01 1.01 0.029 78. BD ( 1) C 62 - C 64 /***. BD*( 1) C 65 - H 66 2.56 1.02 0.046 79. BD ( 1) C 64 - C 65 /873. RY*( 1) C 62 0.67 2.05 0.033 79. BD ( 1) C 64 - C 65 /874. RY*( 2) C 62 1.37 1.95 0.046 79. BD ( 1) C 64 - C 65 /937. RY*( 1) C 67 0.87 2.00 0.037 79. BD ( 1) C 64 - C 65 /938. RY*( 2) C 67 1.38 1.80 0.045 79. BD ( 1) C 64 - C 65 /***. BD*( 1) C 62 - H 63 2.63 1.02 0.046 79. BD ( 1) C 64 - C 65 /***. BD*( 1) C 62 - C 64 2.83 1.15 0.051 79. BD ( 1) C 64 - C 65 /***. BD*( 1) C 64 - H 118 0.98 1.01 0.028 79. BD ( 1) C 64 - C 65 /***. BD*( 1) C 65 - H 66 1.02 1.02 0.029 79. BD ( 1) C 64 - C 65 /***. BD*( 1) C 65 - C 67 3.65 1.14 0.058 79. BD ( 1) C 64 - C 65 /***. BD*( 1) C 67 - C 78 3.19 0.99 0.050 80. BD ( 2) C 64 - C 65 /875. RY*( 3) C 62 0.72 0.92 0.025 80. BD ( 2) C 64 - C 65 /***. BD*( 2) C 60 - C 67 16.51 0.23 0.056 80. BD ( 2) C 64 - C 65 /***. BD*( 2) C 61 - C 62 14.40 0.24 0.052 81. BD ( 1) C 64 - H 118 /873. RY*( 1) C 62 1.37 1.88 0.046 81. BD ( 1) C 64 - H 118 /914. RY*( 1) C 65 1.41 1.88 0.046 81. BD ( 1) C 64 - H 118 /921. RY*( 8) C 65 0.55 3.21 0.038 81. BD ( 1) C 64 - H 118 /***. BD*( 1) C 61 - C 62 4.03 0.97 0.056 81. BD ( 1) C 64 - H 118 /***. BD*( 1) C 62 - H 63 0.57 0.85 0.020 81. BD ( 1) C 64 - H 118 /***. BD*( 1) C 65 - H 66 0.58 0.85 0.020 81. BD ( 1) C 64 - H 118 /***. BD*( 1) C 65 - C 67 4.06 0.97 0.056 82. BD ( 1) C 65 - H 66 /896. RY*( 1) C 64 1.47 1.92 0.048 82. BD ( 1) C 65 - H 66 /937. RY*( 1) C 67 1.60 1.83 0.049 82. BD ( 1) C 65 - H 66 /***. BD*( 1) C 60 - C 67 4.80 0.96 0.061 82. BD ( 1) C 65 - H 66 /***. BD*( 1) C 62 - C 64 3.54 0.98 0.053 82. BD ( 1) C 65 - H 66 /***. BD*( 1) C 64 - H 118 0.57 0.84 0.020 82. BD ( 1) C 65 - H 66 /***. BD*( 1) C 65 - C 67 0.80 0.97 0.025 83. BD ( 1) C 65 - C 67 /837. RY*( 1) C 60 0.98 2.06 0.040 83. BD ( 1) C 65 - C 67 /896. RY*( 1) C 64 0.75 2.09 0.036 83. BD ( 1) C 65 - C 67 /897. RY*( 2) C 64 1.44 2.12 0.050 83. BD ( 1) C 65 - C 67 /930. RY*( 17) C 65 0.60 17.63 0.092 83. BD ( 1) C 65 - C 67 /***. RY*( 1) C 78 1.45 1.57 0.043 83. BD ( 1) C 65 - C 67 /***. BD*( 1) P 3 - C 60 5.13 0.81 0.058 83. BD ( 1) C 65 - C 67 /***. BD*( 1) C 60 - C 67 4.25 1.12 0.062 83. BD ( 1) C 65 - C 67 /***. BD*( 1) C 64 - C 65 3.21 1.14 0.054 83. BD ( 1) C 65 - C 67 /***. BD*( 1) C 64 - H 118 2.15 1.01 0.042 83. BD ( 1) C 65 - C 67 /***. BD*( 1) C 65 - H 66 1.15 1.01 0.031 83. BD ( 1) C 65 - C 67 /***. BD*( 1) C 67 - C 78 1.90 0.98 0.039 83. BD ( 1) C 65 - C 67 /***. BD*( 1) C 78 - H 79 1.01 1.01 0.029 84. BD ( 1) C 67 - C 78 /837. RY*( 1) C 60 1.41 1.99 0.048 84. BD ( 1) C 67 - C 78 /914. RY*( 1) C 65 1.41 1.97 0.047 84. BD ( 1) C 67 - C 78 /***. RY*( 2) C 84 0.52 1.40 0.024 84. BD ( 1) C 67 - C 78 /***. BD*( 1) C 60 - C 61 2.78 1.05 0.048 84. BD ( 1) C 67 - C 78 /***. BD*( 1) C 60 - C 67 2.81 1.05 0.049 84. BD ( 1) C 67 - C 78 /***. BD*( 1) C 64 - C 65 2.73 1.07 0.048 84. BD ( 1) C 67 - C 78 /***. BD*( 1) C 65 - C 67 1.91 1.06 0.040 84. BD ( 1) C 67 - C 78 /***. BD*( 1) C 78 - H 79 0.73 0.94 0.023 84. BD ( 1) C 67 - C 78 /***. BD*( 1) C 78 - C 80 0.89 0.87 0.025 84. BD ( 1) C 67 - C 78 /***. BD*( 1) C 78 - C 84 0.98 0.86 0.026 84. BD ( 1) C 67 - C 78 /***. BD*( 1) C 80 - H 82 1.00 0.91 0.027 84. BD ( 1) C 67 - C 78 /***. BD*( 1) C 84 - H 86 1.25 0.90 0.030 85. BD ( 1) C 68 - H 69 /***. BD*( 1)Sn 1 - P 3 1.00 0.55 0.021 85. BD ( 1) C 68 - H 69 /***. BD*( 1) P 3 - C 60 0.53 0.61 0.016 85. BD ( 1) C 68 - H 69 /***. BD*( 1) C 61 - C 62 3.88 0.94 0.054 85. BD ( 1) C 68 - H 69 /***. BD*( 1) C 70 - H 73 2.46 0.78 0.039 85. BD ( 1) C 68 - H 69 /***. BD*( 1) C 74 - H 75 2.42 0.78 0.039 86. BD ( 1) C 68 - C 70 /857. RY*( 3) C 61 1.28 1.58 0.040 86. BD ( 1) C 68 - C 70 /973. RY*( 1) H 69 0.61 1.38 0.026 86. BD ( 1) C 68 - C 70 /***. RY*( 1) C 74 1.05 1.24 0.032 86. BD ( 1) C 68 - C 70 /***. BD*( 1) C 60 - C 61 1.62 1.04 0.037 86. BD ( 1) C 68 - C 70 /***. BD*( 2) C 61 - C 62 1.49 0.55 0.028 86. BD ( 1) C 68 - C 70 /***. BD*( 1) C 61 - C 68 1.19 0.90 0.029 86. BD ( 1) C 68 - C 70 /***. BD*( 1) C 68 - H 69 0.82 0.94 0.025 86. BD ( 1) C 68 - C 70 /***. BD*( 1) C 68 - C 74 0.67 0.86 0.021 86. BD ( 1) C 68 - C 70 /***. BD*( 1) C 74 - H 77 1.51 0.90 0.033 87. BD ( 1) C 68 - C 74 /856. RY*( 2) C 61 1.14 1.55 0.038 87. BD ( 1) C 68 - C 74 /973. RY*( 1) H 69 0.75 1.38 0.029 87. BD ( 1) C 68 - C 74 /978. RY*( 1) C 70 1.02 1.27 0.032 87. BD ( 1) C 68 - C 74 /***. BD*( 1) C 60 - C 61 1.86 1.03 0.039 87. BD ( 1) C 68 - C 74 /***. BD*( 2) C 61 - C 62 1.94 0.55 0.032 87. BD ( 1) C 68 - C 74 /***. BD*( 1) C 61 - C 68 1.36 0.90 0.031 87. BD ( 1) C 68 - C 74 /***. BD*( 1) C 68 - H 69 0.75 0.94 0.024 87. BD ( 1) C 68 - C 74 /***. BD*( 1) C 68 - C 70 0.64 0.86 0.021 87. BD ( 1) C 68 - C 74 /***. BD*( 1) C 70 - H 71 1.58 0.92 0.034 88. BD ( 1) C 70 - H 71 /955. RY*( 1) C 68 0.75 1.39 0.029 88. BD ( 1) C 70 - H 71 /***. BD*( 1) C 68 - C 74 3.11 0.76 0.044 89. BD ( 1) C 70 - H 72 /956. RY*( 2) C 68 0.58 1.47 0.026 89. BD ( 1) C 70 - H 72 /***. BD*( 1) C 61 - C 68 3.52 0.80 0.048 90. BD ( 1) C 70 - H 73 /956. RY*( 2) C 68 0.63 1.48 0.027 90. BD ( 1) C 70 - H 73 /***. BD*( 1) C 68 - H 69 2.44 0.84 0.041 91. BD ( 1) C 74 - H 75 /956. RY*( 2) C 68 0.80 1.48 0.031 91. BD ( 1) C 74 - H 75 /***. BD*( 1) C 68 - H 69 2.29 0.84 0.039 92. BD ( 1) C 74 - H 76 /***. BD*( 1) C 61 - C 68 3.20 0.81 0.046 93. BD ( 1) C 74 - H 77 /955. RY*( 1) C 68 0.92 1.39 0.032 93. BD ( 1) C 74 - H 77 /***. BD*( 1) C 68 - C 70 3.13 0.76 0.044 94. BD ( 1) C 78 - H 79 /194. LP*( 2)Sn 1 1.04 0.37 0.018 94. BD ( 1) C 78 - H 79 /***. BD*( 1) P 3 - C 88 0.70 0.59 0.018 94. BD ( 1) C 78 - H 79 /***. BD*( 1) C 65 - C 67 3.69 0.95 0.053 94. BD ( 1) C 78 - H 79 /***. BD*( 1) C 80 - H 83 2.53 0.79 0.040 94. BD ( 1) C 78 - H 79 /***. BD*( 1) C 84 - H 85 2.19 0.79 0.037 95. BD ( 1) C 78 - C 80 /938. RY*( 2) C 67 1.09 1.71 0.039 95. BD ( 1) C 78 - C 80 /***. RY*( 1) H 79 0.81 1.28 0.029 95. BD ( 1) C 78 - C 80 /***. RY*( 1) C 84 1.01 1.24 0.032 95. BD ( 1) C 78 - C 80 /***. BD*( 1) C 60 - C 67 2.25 1.04 0.043 95. BD ( 1) C 78 - C 80 /***. BD*( 2) C 60 - C 67 1.56 0.55 0.029 95. BD ( 1) C 78 - C 80 /***. BD*( 1) C 67 - C 78 1.25 0.90 0.030 95. BD ( 1) C 78 - C 80 /***. BD*( 1) C 78 - H 79 0.81 0.93 0.024 95. BD ( 1) C 78 - C 80 /***. BD*( 1) C 78 - C 84 0.77 0.85 0.023 95. BD ( 1) C 78 - C 80 /***. BD*( 1) C 84 - H 87 1.64 0.91 0.035 96. BD ( 1) C 78 - C 84 /939. RY*( 3) C 67 1.42 1.47 0.041 96. BD ( 1) C 78 - C 84 /***. RY*( 1) C 80 1.04 1.24 0.032 96. BD ( 1) C 78 - C 84 /***. BD*( 1) C 60 - C 67 1.24 1.04 0.032 96. BD ( 1) C 78 - C 84 /***. BD*( 2) C 60 - C 67 2.19 0.55 0.034 96. BD ( 1) C 78 - C 84 /***. BD*( 1) C 67 - C 78 1.18 0.90 0.029 96. BD ( 1) C 78 - C 84 /***. BD*( 1) C 78 - H 79 0.74 0.93 0.023 96. BD ( 1) C 78 - C 84 /***. BD*( 1) C 78 - C 80 0.69 0.86 0.022 96. BD ( 1) C 78 - C 84 /***. BD*( 1) C 80 - H 81 1.56 0.90 0.034 97. BD ( 1) C 80 - H 81 /***. RY*( 1) C 78 0.72 1.40 0.028 97. BD ( 1) C 80 - H 81 /***. RY*( 3) C 78 0.58 1.47 0.026 97. BD ( 1) C 80 - H 81 /***. BD*( 1) C 78 - C 84 3.15 0.76 0.044 98. BD ( 1) C 80 - H 82 /***. RY*( 2) C 78 0.61 1.51 0.027 98. BD ( 1) C 80 - H 82 /***. BD*( 1) C 67 - C 78 3.48 0.80 0.047 99. BD ( 1) C 80 - H 83 /***. RY*( 2) C 78 0.63 1.51 0.028 99. BD ( 1) C 80 - H 83 /***. BD*( 1) C 78 - H 79 2.26 0.84 0.039 100. BD ( 1) C 84 - H 85 /***. RY*( 2) C 78 0.56 1.51 0.026 100. BD ( 1) C 84 - H 85 /***. BD*( 1) C 78 - H 79 2.72 0.84 0.043 101. BD ( 1) C 84 - H 86 /***. BD*( 1) C 67 - C 78 3.09 0.81 0.045 102. BD ( 1) C 84 - H 87 /***. RY*( 1) C 78 0.52 1.40 0.024 102. BD ( 1) C 84 - H 87 /***. BD*( 1)Sn 1 - P 2 1.40 0.57 0.025 102. BD ( 1) C 84 - H 87 /***. BD*( 1) C 78 - C 80 2.83 0.77 0.042 103. BD ( 1) C 88 - C 89 /194. LP*( 2)Sn 1 1.72 0.56 0.029 103. BD ( 1) C 88 - C 89 /***. RY*( 1) C 90 0.57 2.04 0.031 103. BD ( 1) C 88 - C 89 /***. RY*( 5) C 90 0.52 2.79 0.034 103. BD ( 1) C 88 - C 89 /***. RY*( 1) C 95 1.89 1.94 0.054 103. BD ( 1) C 88 - C 89 /***. RY*( 2) C 95 0.89 1.63 0.034 103. BD ( 1) C 88 - C 89 /***. RY*( 1) C 96 0.66 1.56 0.029 103. BD ( 1) C 88 - C 89 /***. BD*( 1)Sn 1 - P 3 0.63 0.75 0.019 103. BD ( 1) C 88 - C 89 /***. BD*( 1) P 3 - C 88 0.98 0.78 0.025 103. BD ( 1) C 88 - C 89 /***. BD*( 1) C 88 - C 95 2.99 1.10 0.051 103. BD ( 1) C 88 - C 89 /***. BD*( 1) C 89 - C 90 3.77 1.14 0.058 103. BD ( 1) C 88 - C 89 /***. BD*( 1) C 89 - C 96 2.68 0.99 0.046 103. BD ( 1) C 88 - C 89 /***. BD*( 1) C 90 - H 91 2.11 1.01 0.041 103. BD ( 1) C 88 - C 89 /***. BD*( 1) C 95 - C 106 4.13 0.98 0.057 103. BD ( 1) C 88 - C 89 /***. BD*( 1) C 96 - C 98 0.75 0.95 0.024 104. BD ( 1) C 88 - C 95 /194. LP*( 2)Sn 1 2.45 0.56 0.034 104. BD ( 1) C 88 - C 95 /***. RY*( 1) C 89 2.15 1.94 0.058 104. BD ( 1) C 88 - C 95 /***. RY*( 3) C 89 0.81 1.73 0.034 104. BD ( 1) C 88 - C 95 /***. RY*( 1) C 93 0.57 2.03 0.031 104. BD ( 1) C 88 - C 95 /***. RY*( 1) C 106 0.61 1.59 0.028 104. BD ( 1) C 88 - C 95 /***. BD*( 1) P 3 - C 88 1.16 0.78 0.027 104. BD ( 1) C 88 - C 95 /***. BD*( 1) C 88 - C 89 3.13 1.11 0.053 104. BD ( 1) C 88 - C 95 /***. BD*( 1) C 89 - C 96 3.70 0.99 0.054 104. BD ( 1) C 88 - C 95 /***. BD*( 1) C 93 - H 94 2.00 1.01 0.040 104. BD ( 1) C 88 - C 95 /***. BD*( 1) C 93 - C 95 3.71 1.13 0.058 104. BD ( 1) C 88 - C 95 /***. BD*( 1) C 95 - C 106 2.69 0.98 0.046 104. BD ( 1) C 88 - C 95 /***. BD*( 1) C 106 - C 112 0.55 0.94 0.020 105. BD ( 2) C 88 - C 95 /194. LP*( 2)Sn 1 8.05 0.17 0.035 105. BD ( 2) C 88 - C 95 /223. RY*( 1) P 3 0.73 0.96 0.026 105. BD ( 2) C 88 - C 95 /***. RY*( 2) C 89 0.75 1.08 0.028 105. BD ( 2) C 88 - C 95 /***. RY*( 3) C 93 1.23 0.85 0.032 105. BD ( 2) C 88 - C 95 /***. BD*( 1) P 3 - C 60 0.57 0.43 0.015 105. BD ( 2) C 88 - C 95 /***. BD*( 2) C 89 - C 90 15.12 0.24 0.055 105. BD ( 2) C 88 - C 95 /***. BD*( 2) C 92 - C 93 12.39 0.24 0.049 105. BD ( 2) C 88 - C 95 /***. BD*( 1) C 106 - C 108 2.22 0.56 0.034 105. BD ( 2) C 88 - C 95 /***. BD*( 1) C 106 - C 112 1.81 0.55 0.031 106. BD ( 1) C 89 - C 90 /***. RY*( 3) C 88 0.60 1.77 0.029 106. BD ( 1) C 89 - C 90 /***. RY*( 18) C 90 0.60 18.61 0.095 106. BD ( 1) C 89 - C 90 /***. RY*( 1) C 92 0.80 2.10 0.037 106. BD ( 1) C 89 - C 90 /***. RY*( 2) C 92 1.42 2.14 0.050 106. BD ( 1) C 89 - C 90 /***. RY*( 1) C 96 1.62 1.56 0.045 106. BD ( 1) C 89 - C 90 /***. BD*( 1) P 3 - C 88 4.52 0.78 0.053 106. BD ( 1) C 89 - C 90 /***. BD*( 1) C 88 - C 89 4.09 1.11 0.060 106. BD ( 1) C 89 - C 90 /***. BD*( 1) C 89 - C 96 1.90 0.99 0.039 106. BD ( 1) C 89 - C 90 /***. BD*( 1) C 90 - H 91 1.24 1.02 0.032 106. BD ( 1) C 89 - C 90 /***. BD*( 1) C 90 - C 92 3.28 1.14 0.055 106. BD ( 1) C 89 - C 90 /***. BD*( 1) C 92 - H 117 2.12 1.01 0.041 106. BD ( 1) C 89 - C 90 /***. BD*( 1) C 96 - H 97 0.90 1.04 0.027 107. BD ( 2) C 89 - C 90 /***. RY*( 3) C 92 1.11 0.75 0.028 107. BD ( 2) C 89 - C 90 /***. BD*( 2) C 88 - C 95 11.68 0.22 0.046 107. BD ( 2) C 89 - C 90 /***. BD*( 2) C 92 - C 93 16.27 0.23 0.055 107. BD ( 2) C 89 - C 90 /***. BD*( 1) C 96 - C 98 1.02 0.55 0.023 107. BD ( 2) C 89 - C 90 /***. BD*( 1) C 96 - C 102 2.27 0.55 0.034 108. BD ( 1) C 89 - C 96 /***. RY*( 1) C 88 1.23 1.86 0.043 108. BD ( 1) C 89 - C 96 /***. RY*( 2) C 88 0.52 1.51 0.025 108. BD ( 1) C 89 - C 96 /***. RY*( 1) C 90 1.49 1.96 0.049 108. BD ( 1) C 89 - C 96 /***. RY*( 2) C 102 0.75 1.35 0.029 108. BD ( 1) C 89 - C 96 /***. BD*( 1) C 88 - C 89 2.87 1.03 0.048 108. BD ( 1) C 89 - C 96 /***. BD*( 1) C 88 - C 95 2.90 1.03 0.049 108. BD ( 1) C 89 - C 96 /***. BD*( 1) C 89 - C 90 1.91 1.06 0.040 108. BD ( 1) C 89 - C 96 /***. BD*( 1) C 90 - C 92 2.87 1.06 0.049 108. BD ( 1) C 89 - C 96 /***. BD*( 1) C 96 - H 97 0.68 0.95 0.023 108. BD ( 1) C 89 - C 96 /***. BD*( 1) C 96 - C 98 0.87 0.87 0.025 108. BD ( 1) C 89 - C 96 /***. BD*( 1) C 96 - C 102 0.87 0.87 0.025 108. BD ( 1) C 89 - C 96 /***. BD*( 1) C 98 - H 100 0.96 0.91 0.027 108. BD ( 1) C 89 - C 96 /***. BD*( 1) C 102 - H 104 1.25 0.91 0.030 109. BD ( 1) C 90 - H 91 /***. RY*( 1) C 89 1.64 1.77 0.048 109. BD ( 1) C 90 - H 91 /***. RY*( 1) C 92 1.43 1.93 0.047 109. BD ( 1) C 90 - H 91 /***. BD*( 1) C 88 - C 89 5.00 0.94 0.061 109. BD ( 1) C 90 - H 91 /***. BD*( 1) C 89 - C 90 0.95 0.97 0.027 109. BD ( 1) C 90 - H 91 /***. BD*( 1) C 92 - C 93 3.54 0.98 0.053 109. BD ( 1) C 90 - H 91 /***. BD*( 1) C 92 - H 117 0.58 0.84 0.020 110. BD ( 1) C 90 - C 92 /***. RY*( 1) C 89 0.68 1.94 0.033 110. BD ( 1) C 90 - C 92 /***. RY*( 2) C 89 0.69 1.48 0.029 110. BD ( 1) C 90 - C 92 /***. RY*( 3) C 89 1.31 1.73 0.043 110. BD ( 1) C 90 - C 92 /***. RY*( 1) C 93 0.69 2.04 0.034 110. BD ( 1) C 90 - C 92 /***. RY*( 2) C 93 1.43 2.02 0.048 110. BD ( 1) C 90 - C 92 /***. BD*( 1) C 89 - C 90 3.72 1.15 0.058 110. BD ( 1) C 90 - C 92 /***. BD*( 1) C 89 - C 96 3.23 1.00 0.051 110. BD ( 1) C 90 - C 92 /***. BD*( 1) C 90 - H 91 1.00 1.02 0.029 110. BD ( 1) C 90 - C 92 /***. BD*( 1) C 92 - C 93 2.80 1.15 0.051 110. BD ( 1) C 90 - C 92 /***. BD*( 1) C 92 - H 117 0.96 1.02 0.028 110. BD ( 1) C 90 - C 92 /***. BD*( 1) C 93 - H 94 2.63 1.02 0.046 111. BD ( 1) C 92 - C 93 /***. RY*( 1) C 90 0.72 2.05 0.035 111. BD ( 1) C 92 - C 93 /***. RY*( 2) C 90 1.37 1.94 0.046 111. BD ( 1) C 92 - C 93 /***. RY*( 1) C 95 0.75 1.95 0.034 111. BD ( 1) C 92 - C 93 /***. RY*( 2) C 95 0.84 1.64 0.033 111. BD ( 1) C 92 - C 93 /***. RY*( 3) C 95 1.18 1.60 0.039 111. BD ( 1) C 92 - C 93 /***. BD*( 1) C 90 - H 91 2.52 1.03 0.045 111. BD ( 1) C 92 - C 93 /***. BD*( 1) C 90 - C 92 2.77 1.15 0.050 111. BD ( 1) C 92 - C 93 /***. BD*( 1) C 92 - H 117 1.01 1.02 0.029 111. BD ( 1) C 92 - C 93 /***. BD*( 1) C 93 - H 94 1.06 1.02 0.029 111. BD ( 1) C 92 - C 93 /***. BD*( 1) C 93 - C 95 3.79 1.14 0.059 111. BD ( 1) C 92 - C 93 /***. BD*( 1) C 95 - C 106 3.05 0.99 0.049 112. BD ( 2) C 92 - C 93 /***. RY*( 3) C 90 0.80 0.89 0.026 112. BD ( 2) C 92 - C 93 /***. BD*( 2) C 88 - C 95 17.54 0.22 0.057 112. BD ( 2) C 92 - C 93 /***. BD*( 2) C 89 - C 90 13.76 0.24 0.051 113. BD ( 1) C 92 - H 117 /***. RY*( 1) C 90 1.40 1.88 0.046 113. BD ( 1) C 92 - H 117 /***. RY*( 1) C 93 1.39 1.87 0.046 113. BD ( 1) C 92 - H 117 /***. BD*( 1) C 89 - C 90 4.03 0.98 0.056 113. BD ( 1) C 92 - H 117 /***. BD*( 1) C 90 - H 91 0.59 0.86 0.020 113. BD ( 1) C 92 - H 117 /***. BD*( 1) C 93 - H 94 0.59 0.85 0.020 113. BD ( 1) C 92 - H 117 /***. BD*( 1) C 93 - C 95 4.15 0.97 0.057 114. BD ( 1) C 93 - H 94 /***. RY*( 1) C 92 1.43 1.93 0.047 114. BD ( 1) C 93 - H 94 /***. RY*( 1) C 95 1.59 1.78 0.048 114. BD ( 1) C 93 - H 94 /***. BD*( 1) C 88 - C 95 5.00 0.94 0.061 114. BD ( 1) C 93 - H 94 /***. BD*( 1) C 90 - C 92 3.58 0.97 0.053 114. BD ( 1) C 93 - H 94 /***. BD*( 1) C 92 - H 117 0.59 0.84 0.020 114. BD ( 1) C 93 - H 94 /***. BD*( 1) C 93 - C 95 0.90 0.96 0.026 115. BD ( 1) C 93 - C 95 /***. RY*( 1) C 88 1.10 1.94 0.041 115. BD ( 1) C 93 - C 95 /***. RY*( 1) C 92 0.82 2.10 0.037 115. BD ( 1) C 93 - C 95 /***. RY*( 2) C 92 1.49 2.14 0.051 115. BD ( 1) C 93 - C 95 /***. RY*( 16) C 93 0.64 16.84 0.093 115. BD ( 1) C 93 - C 95 /***. RY*( 1) C 106 1.82 1.59 0.048 115. BD ( 1) C 93 - C 95 /***. BD*( 1) P 3 - C 88 4.94 0.78 0.056 115. BD ( 1) C 93 - C 95 /***. BD*( 1) C 88 - C 95 4.00 1.10 0.059 115. BD ( 1) C 93 - C 95 /***. BD*( 1) C 92 - C 93 3.36 1.15 0.056 115. BD ( 1) C 93 - C 95 /***. BD*( 1) C 92 - H 117 2.15 1.01 0.042 115. BD ( 1) C 93 - C 95 /***. BD*( 1) C 93 - H 94 1.17 1.01 0.031 115. BD ( 1) C 93 - C 95 /***. BD*( 1) C 95 - C 106 1.79 0.98 0.037 115. BD ( 1) C 93 - C 95 /***. BD*( 1) C 106 - H 107 1.06 1.03 0.030 116. BD ( 1) C 95 - C 106 /194. LP*( 2)Sn 1 0.99 0.49 0.020 116. BD ( 1) C 95 - C 106 /***. RY*( 1) C 88 1.70 1.86 0.051 116. BD ( 1) C 95 - C 106 /***. RY*( 1) C 93 1.47 1.95 0.048 116. BD ( 1) C 95 - C 106 /***. RY*( 2) C 108 0.58 1.36 0.025 116. BD ( 1) C 95 - C 106 /***. BD*( 1) C 88 - C 89 2.61 1.03 0.046 116. BD ( 1) C 95 - C 106 /***. BD*( 1) C 88 - C 95 2.87 1.03 0.049 116. BD ( 1) C 95 - C 106 /***. BD*( 1) C 92 - C 93 2.91 1.07 0.050 116. BD ( 1) C 95 - C 106 /***. BD*( 1) C 93 - C 95 1.85 1.05 0.039 116. BD ( 1) C 95 - C 106 /***. BD*( 1) C 106 - H 107 0.75 0.96 0.024 116. BD ( 1) C 95 - C 106 /***. BD*( 1) C 106 - C 108 0.97 0.87 0.026 116. BD ( 1) C 95 - C 106 /***. BD*( 1) C 106 - C 112 0.85 0.87 0.024 116. BD ( 1) C 95 - C 106 /***. BD*( 1) C 108 - H 110 1.08 0.91 0.028 116. BD ( 1) C 95 - C 106 /***. BD*( 1) C 112 - H 114 1.02 0.91 0.027 117. BD ( 1) C 96 - H 97 /***. BD*( 1) P 3 - C 60 1.45 0.61 0.027 117. BD ( 1) C 96 - H 97 /***. BD*( 1) P 3 - C 88 0.60 0.57 0.017 117. BD ( 1) C 96 - H 97 /***. BD*( 1) C 89 - C 90 3.78 0.93 0.053 117. BD ( 1) C 96 - H 97 /***. BD*( 1) C 98 - H 101 2.61 0.78 0.041 117. BD ( 1) C 96 - H 97 /***. BD*( 1) C 102 - H 103 2.34 0.78 0.038 118. BD ( 1) C 96 - C 98 /***. RY*( 3) C 89 1.13 1.63 0.039 118. BD ( 1) C 96 - C 98 /***. RY*( 1) C 102 1.00 1.29 0.032 118. BD ( 1) C 96 - C 98 /***. BD*( 1) C 88 - C 89 2.49 1.01 0.045 118. BD ( 1) C 96 - C 98 /***. BD*( 2) C 89 - C 90 0.94 0.54 0.022 118. BD ( 1) C 96 - C 98 /***. BD*( 1) C 89 - C 96 1.23 0.90 0.030 118. BD ( 1) C 96 - C 98 /***. BD*( 1) C 96 - H 97 0.73 0.94 0.023 118. BD ( 1) C 96 - C 98 /***. BD*( 1) C 96 - C 102 0.70 0.86 0.022 118. BD ( 1) C 96 - C 98 /***. BD*( 1) C 102 - H 105 1.56 0.91 0.034 119. BD ( 1) C 96 - C 102 /***. RY*( 2) C 89 1.30 1.38 0.038 119. BD ( 1) C 96 - C 102 /***. RY*( 1) C 98 0.92 1.27 0.031 119. BD ( 1) C 96 - C 102 /***. BD*( 1) C 88 - C 89 1.10 1.01 0.030 119. BD ( 1) C 96 - C 102 /***. BD*( 2) C 89 - C 90 2.62 0.54 0.036 119. BD ( 1) C 96 - C 102 /***. BD*( 1) C 89 - C 96 1.18 0.89 0.029 119. BD ( 1) C 96 - C 102 /***. BD*( 1) C 96 - H 97 0.73 0.94 0.023 119. BD ( 1) C 96 - C 102 /***. BD*( 1) C 96 - C 98 0.65 0.86 0.021 119. BD ( 1) C 96 - C 102 /***. BD*( 1) C 98 - H 99 1.64 0.92 0.035 120. BD ( 1) C 98 - H 99 /***. RY*( 1) C 96 0.64 1.38 0.027 120. BD ( 1) C 98 - H 99 /***. BD*( 1) P 2 - C 32 0.82 0.60 0.020 120. BD ( 1) C 98 - H 99 /***. BD*( 1) C 96 - C 102 2.94 0.76 0.042 121. BD ( 1) C 98 - H 100 /***. RY*( 2) C 96 0.51 1.43 0.024 121. BD ( 1) C 98 - H 100 /***. BD*( 1) C 89 - C 96 3.62 0.80 0.048 122. BD ( 1) C 98 - H 101 /***. RY*( 2) C 96 0.81 1.43 0.030 122. BD ( 1) C 98 - H 101 /***. BD*( 1) C 96 - H 97 2.22 0.85 0.039 123. BD ( 1) C 102 - H 103 /***. RY*( 2) C 96 0.67 1.43 0.028 123. BD ( 1) C 102 - H 103 /***. BD*( 1) C 96 - H 97 2.45 0.85 0.041 124. BD ( 1) C 102 - H 104 /***. BD*( 1) C 89 - C 96 3.06 0.80 0.044 125. BD ( 1) C 102 - H 105 /***. RY*( 1) C 96 0.70 1.38 0.028 125. BD ( 1) C 102 - H 105 /***. BD*( 1) C 96 - C 98 2.92 0.77 0.042 126. BD ( 1) C 106 - H 107 /194. LP*( 2)Sn 1 0.74 0.37 0.015 126. BD ( 1) C 106 - H 107 /***. BD*( 1)Sn 1 - P 2 0.80 0.56 0.019 126. BD ( 1) C 106 - H 107 /***. BD*( 1) C 93 - C 95 3.80 0.94 0.053 126. BD ( 1) C 106 - H 107 /***. BD*( 1) C 108 - H 111 2.29 0.79 0.038 126. BD ( 1) C 106 - H 107 /***. BD*( 1) C 112 - H 113 2.30 0.79 0.038 127. BD ( 1) C 106 - C 108 /***. RY*( 2) C 95 0.83 1.54 0.032 127. BD ( 1) C 106 - C 108 /***. RY*( 1) H 107 0.71 1.32 0.027 127. BD ( 1) C 106 - C 108 /***. RY*( 1) C 112 0.91 1.25 0.030 127. BD ( 1) C 106 - C 108 /***. BD*( 1) C 88 - C 95 1.61 1.01 0.036 127. BD ( 1) C 106 - C 108 /***. BD*( 2) C 88 - C 95 2.09 0.52 0.033 127. BD ( 1) C 106 - C 108 /***. BD*( 1) C 95 - C 106 1.32 0.89 0.031 127. BD ( 1) C 106 - C 108 /***. BD*( 1) C 106 - H 107 0.96 0.94 0.027 127. BD ( 1) C 106 - C 108 /***. BD*( 1) C 106 - C 112 0.76 0.85 0.023 127. BD ( 1) C 106 - C 108 /***. BD*( 1) C 112 - H 115 1.64 0.91 0.035 128. BD ( 1) C 106 - C 112 /***. RY*( 3) C 95 0.94 1.49 0.034 128. BD ( 1) C 106 - C 112 /***. RY*( 1) C 108 1.04 1.27 0.033 128. BD ( 1) C 106 - C 112 /***. BD*( 1) C 88 - C 95 2.23 1.01 0.042 128. BD ( 1) C 106 - C 112 /***. BD*( 2) C 88 - C 95 2.01 0.52 0.032 128. BD ( 1) C 106 - C 112 /***. BD*( 1) C 95 - C 106 1.22 0.89 0.029 128. BD ( 1) C 106 - C 112 /***. BD*( 1) C 106 - H 107 0.72 0.94 0.023 128. BD ( 1) C 106 - C 112 /***. BD*( 1) C 106 - C 108 0.72 0.86 0.022 128. BD ( 1) C 106 - C 112 /***. BD*( 1) C 108 - H 109 1.64 0.93 0.035 129. BD ( 1) C 108 - H 109 /***. RY*( 1) C 106 0.63 1.41 0.027 129. BD ( 1) C 108 - H 109 /***. BD*( 1) C 106 - C 112 2.93 0.75 0.042 130. BD ( 1) C 108 - H 110 /***. RY*( 2) C 106 0.53 1.36 0.024 130. BD ( 1) C 108 - H 110 /***. BD*( 1) C 95 - C 106 3.53 0.79 0.047 131. BD ( 1) C 108 - H 111 /***. RY*( 2) C 106 0.59 1.36 0.025 131. BD ( 1) C 108 - H 111 /***. BD*( 1) C 106 - H 107 2.49 0.85 0.041 132. BD ( 1) C 112 - H 113 /***. RY*( 2) C 106 0.66 1.37 0.027 132. BD ( 1) C 112 - H 113 /***. BD*( 1) C 106 - H 107 2.40 0.85 0.040 133. BD ( 1) C 112 - H 114 /***. BD*( 1) C 95 - C 106 3.43 0.80 0.047 134. BD ( 1) C 112 - H 115 /194. LP*( 2)Sn 1 1.22 0.38 0.020 134. BD ( 1) C 112 - H 115 /***. RY*( 1) C 106 0.69 1.41 0.028 134. BD ( 1) C 112 - H 115 /***. BD*( 1)Sn 1 - P 2 0.58 0.57 0.016 134. BD ( 1) C 112 - H 115 /***. BD*( 1) C 106 - C 108 2.64 0.77 0.040 136. CR ( 2) P 2 /194. LP*( 2)Sn 1 1.34 7.06 0.091 136. CR ( 2) P 2 /197. RY*( 1)Sn 1 1.96 7.67 0.110 136. CR ( 2) P 2 /198. RY*( 2)Sn 1 1.40 7.83 0.094 136. CR ( 2) P 2 /245. RY*( 1) C 4 0.67 8.56 0.068 136. CR ( 2) P 2 /***. BD*( 1)Sn 1 - P 2 1.49 7.25 0.094 136. CR ( 2) P 2 /***. BD*( 1) P 2 - C 4 0.51 7.31 0.055 136. CR ( 2) P 2 /***. BD*( 1) C 4 - C 5 0.77 7.63 0.069 136. CR ( 2) P 2 /***. BD*( 1) C 4 - C 11 1.16 7.63 0.085 136. CR ( 2) P 2 /***. BD*( 1) C 32 - C 33 0.61 7.60 0.061 136. CR ( 2) P 2 /***. BD*( 1) C 32 - C 39 1.40 7.60 0.093 141. CR ( 2) P 3 /194. LP*( 2)Sn 1 1.34 7.06 0.091 141. CR ( 2) P 3 /197. RY*( 1)Sn 1 1.96 7.67 0.110 141. CR ( 2) P 3 /198. RY*( 2)Sn 1 1.40 7.83 0.094 141. CR ( 2) P 3 /837. RY*( 1) C 60 0.67 8.56 0.068 141. CR ( 2) P 3 /***. BD*( 1)Sn 1 - P 3 1.49 7.25 0.094 141. CR ( 2) P 3 /***. BD*( 1) P 3 - C 60 0.51 7.31 0.055 141. CR ( 2) P 3 /***. BD*( 1) C 60 - C 61 0.77 7.63 0.069 141. CR ( 2) P 3 /***. BD*( 1) C 60 - C 67 1.16 7.63 0.085 141. CR ( 2) P 3 /***. BD*( 1) C 88 - C 89 0.61 7.60 0.061 141. CR ( 2) P 3 /***. BD*( 1) C 88 - C 95 1.40 7.60 0.093 145. CR ( 1) C 4 /264. RY*( 2) C 5 0.94 10.80 0.090 145. CR ( 1) C 4 /265. RY*( 3) C 5 0.65 10.82 0.075 145. CR ( 1) C 4 /266. RY*( 4) C 5 0.54 10.91 0.069 145. CR ( 1) C 4 /346. RY*( 2) C 11 1.32 10.95 0.108 145. CR ( 1) C 4 /348. RY*( 4) C 11 0.52 10.87 0.067 145. CR ( 1) C 4 /***. BD*( 1) C 5 - C 6 0.95 10.30 0.089 145. CR ( 1) C 4 /***. BD*( 1) C 5 - C 12 1.14 10.15 0.097 145. CR ( 1) C 4 /***. BD*( 1) C 9 - C 11 0.92 10.29 0.088 145. CR ( 1) C 4 /***. BD*( 1) C 11 - C 22 1.17 10.14 0.098 146. CR ( 1) C 5 /246. RY*( 2) C 4 0.67 10.83 0.076 146. CR ( 1) C 5 /247. RY*( 3) C 4 0.72 10.99 0.080 146. CR ( 1) C 5 /282. RY*( 2) C 6 1.22 11.09 0.104 146. CR ( 1) C 5 /365. RY*( 3) C 12 0.84 10.69 0.085 146. CR ( 1) C 5 /***. BD*( 1) P 2 - C 4 1.68 9.96 0.117 146. CR ( 1) C 5 /***. BD*( 1) C 4 - C 11 0.99 10.27 0.091 146. CR ( 1) C 5 /***. BD*( 1) C 6 - C 8 0.93 10.29 0.088 147. CR ( 1) C 6 /263. RY*( 1) C 5 0.78 11.08 0.083 147. CR ( 1) C 6 /264. RY*( 2) C 5 0.71 10.77 0.078 147. CR ( 1) C 6 /265. RY*( 3) C 5 0.91 10.80 0.089 147. CR ( 1) C 6 /305. RY*( 2) C 8 1.36 11.26 0.110 147. CR ( 1) C 6 /***. BD*( 1) C 4 - C 5 1.21 10.26 0.100 147. CR ( 1) C 6 /***. BD*( 1) C 5 - C 12 0.91 10.12 0.087 147. CR ( 1) C 6 /***. BD*( 1) C 8 - C 9 0.86 10.28 0.084 148. CR ( 1) C 8 /282. RY*( 2) C 6 0.72 11.08 0.080 148. CR ( 1) C 8 /284. RY*( 4) C 6 0.57 11.35 0.072 148. CR ( 1) C 8 /323. RY*( 2) C 9 0.74 11.15 0.081 148. CR ( 1) C 8 /325. RY*( 4) C 9 0.64 11.50 0.076 148. CR ( 1) C 8 /***. BD*( 1) C 5 - C 6 1.07 10.28 0.094 148. CR ( 1) C 8 /***. BD*( 1) C 9 - C 11 1.07 10.28 0.094 149. CR ( 1) C 9 /305. RY*( 2) C 8 1.32 11.26 0.109 149. CR ( 1) C 9 /345. RY*( 1) C 11 0.72 11.13 0.080 149. CR ( 1) C 9 /346. RY*( 2) C 11 0.83 10.93 0.085 149. CR ( 1) C 9 /347. RY*( 3) C 11 0.92 10.69 0.089 149. CR ( 1) C 9 /***. BD*( 1) C 4 - C 11 1.20 10.26 0.100 149. CR ( 1) C 9 /***. BD*( 1) C 6 - C 8 0.87 10.28 0.085 149. CR ( 1) C 9 /***. BD*( 1) C 11 - C 22 0.91 10.12 0.086 150. CR ( 1) C 11 /247. RY*( 3) C 4 1.01 10.99 0.094 150. CR ( 1) C 11 /323. RY*( 2) C 9 1.27 11.15 0.106 150. CR ( 1) C 11 /454. RY*( 3) C 22 0.61 10.80 0.073 150. CR ( 1) C 11 /***. BD*( 1) P 2 - C 4 1.73 9.96 0.119 150. CR ( 1) C 11 /***. BD*( 1) C 4 - C 5 0.98 10.27 0.090 150. CR ( 1) C 11 /***. BD*( 1) C 8 - C 9 0.92 10.29 0.087 151. CR ( 1) C 12 /263. RY*( 1) C 5 0.91 11.10 0.090 151. CR ( 1) C 12 /388. RY*( 3) C 14 0.50 10.68 0.065 151. CR ( 1) C 12 /***. BD*( 1) C 4 - C 5 0.83 10.28 0.083 151. CR ( 1) C 12 /***. BD*( 1) C 5 - C 6 0.62 10.29 0.072 152. CR ( 1) C 14 /364. RY*( 2) C 12 0.75 10.79 0.080 153. CR ( 1) C 18 /364. RY*( 2) C 12 0.93 10.79 0.090 154. CR ( 1) C 22 /345. RY*( 1) C 11 0.87 11.15 0.088 154. CR ( 1) C 22 /***. BD*( 1) C 4 - C 11 0.83 10.29 0.083 154. CR ( 1) C 22 /***. BD*( 1) C 9 - C 11 0.60 10.30 0.071 155. CR ( 1) C 24 /453. RY*( 2) C 22 0.58 10.83 0.071 156. CR ( 1) C 28 /453. RY*( 2) C 22 0.90 10.83 0.088 156. CR ( 1) C 28 /536. RY*( 1) H 31 0.63 10.82 0.074 157. CR ( 1) C 32 /194. LP*( 2)Sn 1 1.48 9.73 0.112 157. CR ( 1) C 32 /561. RY*( 3) C 33 1.07 10.89 0.097 157. CR ( 1) C 32 /562. RY*( 4) C 33 0.73 10.97 0.080 157. CR ( 1) C 32 /642. RY*( 2) C 39 0.93 10.80 0.090 157. CR ( 1) C 32 /643. RY*( 3) C 39 0.67 10.75 0.076 157. CR ( 1) C 32 /644. RY*( 4) C 39 0.52 10.89 0.067 157. CR ( 1) C 32 /***. BD*( 1) C 33 - C 34 0.93 10.31 0.088 157. CR ( 1) C 32 /***. BD*( 1) C 33 - C 40 1.09 10.16 0.095 157. CR ( 1) C 32 /***. BD*( 1) C 37 - C 39 0.89 10.30 0.086 157. CR ( 1) C 32 /***. BD*( 1) C 39 - C 50 1.20 10.15 0.099 158. CR ( 1) C 33 /541. RY*( 1) C 32 0.80 11.09 0.084 158. CR ( 1) C 33 /543. RY*( 3) C 32 0.54 10.92 0.068 158. CR ( 1) C 33 /578. RY*( 2) C 34 1.29 11.08 0.107 158. CR ( 1) C 33 /661. RY*( 3) C 40 0.83 10.67 0.084 158. CR ( 1) C 33 /***. BD*( 1) P 2 - C 32 1.54 9.93 0.112 158. CR ( 1) C 33 /***. BD*( 1) C 32 - C 39 0.95 10.26 0.089 158. CR ( 1) C 33 /***. BD*( 1) C 34 - C 36 0.95 10.29 0.089 159. CR ( 1) C 34 /559. RY*( 1) C 33 1.08 11.07 0.098 159. CR ( 1) C 34 /561. RY*( 3) C 33 1.19 10.86 0.102 159. CR ( 1) C 34 /601. RY*( 2) C 36 1.32 11.27 0.109 159. CR ( 1) C 34 /***. BD*( 1) C 32 - C 33 1.26 10.24 0.102 159. CR ( 1) C 34 /***. BD*( 1) C 33 - C 40 0.92 10.12 0.087 159. CR ( 1) C 34 /***. BD*( 1) C 36 - C 37 0.87 10.28 0.085 160. CR ( 1) C 36 /578. RY*( 2) C 34 0.74 11.08 0.081 160. CR ( 1) C 36 /580. RY*( 4) C 34 0.79 11.34 0.084 160. CR ( 1) C 36 /619. RY*( 2) C 37 0.76 11.16 0.082 160. CR ( 1) C 36 /621. RY*( 4) C 37 0.88 11.17 0.089 160. CR ( 1) C 36 /***. RY*( 2) H 119 0.51 12.00 0.070 160. CR ( 1) C 36 /***. BD*( 1) C 33 - C 34 1.07 10.28 0.094 160. CR ( 1) C 36 /***. BD*( 1) C 37 - C 39 1.10 10.27 0.096 161. CR ( 1) C 37 /601. RY*( 2) C 36 1.33 11.27 0.109 161. CR ( 1) C 37 /641. RY*( 1) C 39 0.97 11.08 0.093 161. CR ( 1) C 37 /642. RY*( 2) C 39 0.83 10.77 0.085 161. CR ( 1) C 37 /643. RY*( 3) C 39 0.82 10.72 0.084 161. CR ( 1) C 37 /***. BD*( 1) C 32 - C 39 1.25 10.24 0.102 161. CR ( 1) C 37 /***. BD*( 1) C 34 - C 36 0.88 10.28 0.085 161. CR ( 1) C 37 /***. BD*( 1) C 39 - C 50 0.86 10.12 0.084 162. CR ( 1) C 39 /194. LP*( 2)Sn 1 0.62 9.72 0.072 162. CR ( 1) C 39 /542. RY*( 2) C 32 0.70 10.75 0.077 162. CR ( 1) C 39 /543. RY*( 3) C 32 1.29 10.92 0.106 162. CR ( 1) C 39 /619. RY*( 2) C 37 1.26 11.17 0.106 162. CR ( 1) C 39 /750. RY*( 3) C 50 0.63 10.79 0.073 162. CR ( 1) C 39 /752. RY*( 5) C 50 0.59 11.44 0.073 162. CR ( 1) C 39 /***. BD*( 1) P 2 - C 32 1.73 9.94 0.118 162. CR ( 1) C 39 /***. BD*( 1) C 32 - C 33 0.93 10.26 0.088 162. CR ( 1) C 39 /***. BD*( 1) C 36 - C 37 0.95 10.30 0.088 163. CR ( 1) C 40 /559. RY*( 1) C 33 0.94 11.08 0.091 163. CR ( 1) C 40 /684. RY*( 3) C 42 0.52 10.71 0.067 163. CR ( 1) C 40 /***. BD*( 1) C 32 - C 33 0.86 10.25 0.084 163. CR ( 1) C 40 /***. BD*( 1) C 33 - C 34 0.64 10.29 0.073 164. CR ( 1) C 42 /660. RY*( 2) C 40 0.65 10.74 0.075 164. CR ( 1) C 42 /700. RY*( 1) H 43 0.51 10.56 0.065 165. CR ( 1) C 46 /660. RY*( 2) C 40 0.96 10.75 0.090 165. CR ( 1) C 46 /744. RY*( 2) H 49 0.56 12.02 0.074 166. CR ( 1) C 50 /641. RY*( 1) C 39 0.94 11.09 0.091 166. CR ( 1) C 50 /773. RY*( 3) C 52 0.53 10.65 0.067 166. CR ( 1) C 50 /***. BD*( 1) C 32 - C 39 0.92 10.26 0.088 166. CR ( 1) C 50 /***. BD*( 1) C 37 - C 39 0.59 10.28 0.070 167. CR ( 1) C 52 /749. RY*( 2) C 50 1.01 10.68 0.093 167. CR ( 1) C 52 /789. RY*( 1) H 53 0.56 10.51 0.069 168. CR ( 1) C 56 /749. RY*( 2) C 50 0.61 10.68 0.072 169. CR ( 1) C 60 /856. RY*( 2) C 61 0.94 10.80 0.090 169. CR ( 1) C 60 /857. RY*( 3) C 61 0.65 10.82 0.075 169. CR ( 1) C 60 /858. RY*( 4) C 61 0.54 10.91 0.069 169. CR ( 1) C 60 /938. RY*( 2) C 67 1.32 10.95 0.108 169. CR ( 1) C 60 /940. RY*( 4) C 67 0.52 10.87 0.067 169. CR ( 1) C 60 /***. BD*( 1) C 61 - C 62 0.95 10.30 0.089 169. CR ( 1) C 60 /***. BD*( 1) C 61 - C 68 1.14 10.15 0.097 169. CR ( 1) C 60 /***. BD*( 1) C 65 - C 67 0.92 10.29 0.088 169. CR ( 1) C 60 /***. BD*( 1) C 67 - C 78 1.17 10.14 0.098 170. CR ( 1) C 61 /838. RY*( 2) C 60 0.67 10.83 0.076 170. CR ( 1) C 61 /839. RY*( 3) C 60 0.72 10.99 0.080 170. CR ( 1) C 61 /874. RY*( 2) C 62 1.22 11.09 0.104 170. CR ( 1) C 61 /957. RY*( 3) C 68 0.84 10.69 0.085 170. CR ( 1) C 61 /***. BD*( 1) P 3 - C 60 1.68 9.96 0.117 170. CR ( 1) C 61 /***. BD*( 1) C 60 - C 67 0.99 10.27 0.091 170. CR ( 1) C 61 /***. BD*( 1) C 62 - C 64 0.93 10.29 0.088 171. CR ( 1) C 62 /855. RY*( 1) C 61 0.78 11.08 0.083 171. CR ( 1) C 62 /856. RY*( 2) C 61 0.71 10.77 0.078 171. CR ( 1) C 62 /857. RY*( 3) C 61 0.91 10.80 0.089 171. CR ( 1) C 62 /897. RY*( 2) C 64 1.36 11.26 0.110 171. CR ( 1) C 62 /***. BD*( 1) C 60 - C 61 1.21 10.26 0.100 171. CR ( 1) C 62 /***. BD*( 1) C 61 - C 68 0.91 10.12 0.087 171. CR ( 1) C 62 /***. BD*( 1) C 64 - C 65 0.86 10.28 0.084 172. CR ( 1) C 64 /874. RY*( 2) C 62 0.72 11.08 0.080 172. CR ( 1) C 64 /876. RY*( 4) C 62 0.57 11.35 0.072 172. CR ( 1) C 64 /915. RY*( 2) C 65 0.74 11.15 0.081 172. CR ( 1) C 64 /917. RY*( 4) C 65 0.64 11.50 0.076 172. CR ( 1) C 64 /***. BD*( 1) C 61 - C 62 1.07 10.28 0.094 172. CR ( 1) C 64 /***. BD*( 1) C 65 - C 67 1.07 10.28 0.094 173. CR ( 1) C 65 /897. RY*( 2) C 64 1.32 11.26 0.109 173. CR ( 1) C 65 /937. RY*( 1) C 67 0.72 11.13 0.080 173. CR ( 1) C 65 /938. RY*( 2) C 67 0.83 10.93 0.085 173. CR ( 1) C 65 /939. RY*( 3) C 67 0.92 10.69 0.089 173. CR ( 1) C 65 /***. BD*( 1) C 60 - C 67 1.20 10.26 0.100 173. CR ( 1) C 65 /***. BD*( 1) C 62 - C 64 0.87 10.28 0.085 173. CR ( 1) C 65 /***. BD*( 1) C 67 - C 78 0.91 10.12 0.086 174. CR ( 1) C 67 /839. RY*( 3) C 60 1.01 10.99 0.094 174. CR ( 1) C 67 /915. RY*( 2) C 65 1.27 11.15 0.106 174. CR ( 1) C 67 /***. RY*( 3) C 78 0.61 10.80 0.073 174. CR ( 1) C 67 /***. BD*( 1) P 3 - C 60 1.73 9.96 0.119 174. CR ( 1) C 67 /***. BD*( 1) C 60 - C 61 0.98 10.27 0.090 174. CR ( 1) C 67 /***. BD*( 1) C 64 - C 65 0.92 10.29 0.087 175. CR ( 1) C 68 /855. RY*( 1) C 61 0.91 11.10 0.090 175. CR ( 1) C 68 /980. RY*( 3) C 70 0.50 10.68 0.065 175. CR ( 1) C 68 /***. BD*( 1) C 60 - C 61 0.83 10.28 0.083 175. CR ( 1) C 68 /***. BD*( 1) C 61 - C 62 0.62 10.29 0.072 176. CR ( 1) C 70 /956. RY*( 2) C 68 0.75 10.79 0.080 177. CR ( 1) C 74 /956. RY*( 2) C 68 0.93 10.79 0.090 178. CR ( 1) C 78 /937. RY*( 1) C 67 0.87 11.15 0.088 178. CR ( 1) C 78 /***. BD*( 1) C 60 - C 67 0.83 10.29 0.083 178. CR ( 1) C 78 /***. BD*( 1) C 65 - C 67 0.60 10.30 0.071 179. CR ( 1) C 80 /***. RY*( 2) C 78 0.58 10.83 0.071 180. CR ( 1) C 84 /***. RY*( 2) C 78 0.90 10.83 0.088 180. CR ( 1) C 84 /***. RY*( 1) H 87 0.63 10.82 0.074 181. CR ( 1) C 88 /194. LP*( 2)Sn 1 1.48 9.73 0.112 181. CR ( 1) C 88 /***. RY*( 3) C 89 1.07 10.89 0.097 181. CR ( 1) C 88 /***. RY*( 4) C 89 0.73 10.97 0.080 181. CR ( 1) C 88 /***. RY*( 2) C 95 0.93 10.80 0.090 181. CR ( 1) C 88 /***. RY*( 3) C 95 0.67 10.75 0.076 181. CR ( 1) C 88 /***. RY*( 4) C 95 0.52 10.89 0.067 181. CR ( 1) C 88 /***. BD*( 1) C 89 - C 90 0.93 10.31 0.088 181. CR ( 1) C 88 /***. BD*( 1) C 89 - C 96 1.09 10.16 0.095 181. CR ( 1) C 88 /***. BD*( 1) C 93 - C 95 0.89 10.30 0.086 181. CR ( 1) C 88 /***. BD*( 1) C 95 - C 106 1.20 10.15 0.099 182. CR ( 1) C 89 /***. RY*( 1) C 88 0.80 11.09 0.084 182. CR ( 1) C 89 /***. RY*( 3) C 88 0.54 10.92 0.068 182. CR ( 1) C 89 /***. RY*( 2) C 90 1.29 11.08 0.107 182. CR ( 1) C 89 /***. RY*( 3) C 96 0.83 10.67 0.084 182. CR ( 1) C 89 /***. BD*( 1) P 3 - C 88 1.54 9.93 0.112 182. CR ( 1) C 89 /***. BD*( 1) C 88 - C 95 0.95 10.26 0.089 182. CR ( 1) C 89 /***. BD*( 1) C 90 - C 92 0.95 10.29 0.089 183. CR ( 1) C 90 /***. RY*( 1) C 89 1.08 11.07 0.098 183. CR ( 1) C 90 /***. RY*( 3) C 89 1.19 10.86 0.102 183. CR ( 1) C 90 /***. RY*( 2) C 92 1.32 11.27 0.109 183. CR ( 1) C 90 /***. BD*( 1) C 88 - C 89 1.26 10.24 0.102 183. CR ( 1) C 90 /***. BD*( 1) C 89 - C 96 0.92 10.12 0.087 183. CR ( 1) C 90 /***. BD*( 1) C 92 - C 93 0.87 10.28 0.085 184. CR ( 1) C 92 /***. RY*( 2) C 90 0.74 11.08 0.081 184. CR ( 1) C 92 /***. RY*( 4) C 90 0.79 11.34 0.084 184. CR ( 1) C 92 /***. RY*( 2) C 93 0.76 11.16 0.082 184. CR ( 1) C 92 /***. RY*( 4) C 93 0.88 11.17 0.089 184. CR ( 1) C 92 /***. RY*( 2) H 117 0.51 12.00 0.070 184. CR ( 1) C 92 /***. BD*( 1) C 89 - C 90 1.07 10.28 0.094 184. CR ( 1) C 92 /***. BD*( 1) C 93 - C 95 1.10 10.27 0.096 185. CR ( 1) C 93 /***. RY*( 2) C 92 1.33 11.27 0.109 185. CR ( 1) C 93 /***. RY*( 1) C 95 0.97 11.08 0.093 185. CR ( 1) C 93 /***. RY*( 2) C 95 0.83 10.77 0.085 185. CR ( 1) C 93 /***. RY*( 3) C 95 0.82 10.72 0.084 185. CR ( 1) C 93 /***. BD*( 1) C 88 - C 95 1.25 10.24 0.102 185. CR ( 1) C 93 /***. BD*( 1) C 90 - C 92 0.88 10.28 0.085 185. CR ( 1) C 93 /***. BD*( 1) C 95 - C 106 0.86 10.12 0.084 186. CR ( 1) C 95 /194. LP*( 2)Sn 1 0.62 9.72 0.072 186. CR ( 1) C 95 /***. RY*( 2) C 88 0.70 10.75 0.077 186. CR ( 1) C 95 /***. RY*( 3) C 88 1.29 10.92 0.106 186. CR ( 1) C 95 /***. RY*( 2) C 93 1.26 11.17 0.106 186. CR ( 1) C 95 /***. RY*( 3) C 106 0.63 10.79 0.073 186. CR ( 1) C 95 /***. RY*( 5) C 106 0.59 11.44 0.073 186. CR ( 1) C 95 /***. BD*( 1) P 3 - C 88 1.73 9.94 0.118 186. CR ( 1) C 95 /***. BD*( 1) C 88 - C 89 0.93 10.26 0.088 186. CR ( 1) C 95 /***. BD*( 1) C 92 - C 93 0.95 10.30 0.088 187. CR ( 1) C 96 /***. RY*( 1) C 89 0.94 11.08 0.091 187. CR ( 1) C 96 /***. RY*( 3) C 98 0.52 10.71 0.067 187. CR ( 1) C 96 /***. BD*( 1) C 88 - C 89 0.86 10.25 0.084 187. CR ( 1) C 96 /***. BD*( 1) C 89 - C 90 0.64 10.29 0.073 188. CR ( 1) C 98 /***. RY*( 2) C 96 0.65 10.74 0.075 188. CR ( 1) C 98 /***. RY*( 1) H 99 0.51 10.56 0.065 189. CR ( 1) C 102 /***. RY*( 2) C 96 0.96 10.75 0.090 189. CR ( 1) C 102 /***. RY*( 2) H 105 0.56 12.02 0.074 190. CR ( 1) C 106 /***. RY*( 1) C 95 0.94 11.09 0.091 190. CR ( 1) C 106 /***. RY*( 3) C 108 0.53 10.65 0.067 190. CR ( 1) C 106 /***. BD*( 1) C 88 - C 95 0.92 10.26 0.088 190. CR ( 1) C 106 /***. BD*( 1) C 93 - C 95 0.59 10.28 0.070 191. CR ( 1) C 108 /***. RY*( 2) C 106 1.01 10.68 0.093 191. CR ( 1) C 108 /***. RY*( 1) H 109 0.56 10.51 0.069 192. CR ( 1) C 112 /***. RY*( 2) C 106 0.61 10.68 0.072 193. LP ( 1)Sn 1 /***. BD*( 1) C 56 - H 59 0.70 0.68 0.020 193. LP ( 1)Sn 1 /***. BD*( 1) C 112 - H 115 0.70 0.68 0.020 194. LP*( 2)Sn 1 /***. BD*( 2) C 32 - C 39 1.58 0.05 0.015 194. LP*( 2)Sn 1 /***. BD*( 2) C 88 - C 95 1.58 0.05 0.015 195. LP ( 1) P 2 /194. LP*( 2)Sn 1 1.16 0.31 0.017 195. LP ( 1) P 2 /197. RY*( 1)Sn 1 2.70 0.93 0.046 195. LP ( 1) P 2 /198. RY*( 2)Sn 1 1.80 1.09 0.041 195. LP ( 1) P 2 /542. RY*( 2) C 32 0.51 1.35 0.024 195. LP ( 1) P 2 /***. BD*( 1)Sn 1 - P 2 1.49 0.50 0.025 195. LP ( 1) P 2 /***. BD*( 1) P 3 - C 60 0.71 0.57 0.018 195. LP ( 1) P 2 /***. BD*( 1) C 4 - C 5 0.59 0.88 0.021 195. LP ( 1) P 2 /***. BD*( 1) C 4 - C 11 1.90 0.88 0.037 195. LP ( 1) P 2 /***. BD*( 2) C 4 - C 11 2.74 0.39 0.032 195. LP ( 1) P 2 /***. BD*( 1) C 12 - H 13 0.51 0.78 0.018 195. LP ( 1) P 2 /***. BD*( 1) C 32 - C 39 5.39 0.86 0.062 195. LP ( 1) P 2 /***. BD*( 1) C 40 - H 41 1.21 0.79 0.028 196. LP ( 1) P 3 /194. LP*( 2)Sn 1 1.16 0.31 0.017 196. LP ( 1) P 3 /197. RY*( 1)Sn 1 2.70 0.93 0.046 196. LP ( 1) P 3 /198. RY*( 2)Sn 1 1.80 1.09 0.041 196. LP ( 1) P 3 /***. RY*( 2) C 88 0.51 1.35 0.024 196. LP ( 1) P 3 /***. BD*( 1)Sn 1 - P 3 1.49 0.50 0.025 196. LP ( 1) P 3 /***. BD*( 1) P 2 - C 4 0.71 0.57 0.018 196. LP ( 1) P 3 /***. BD*( 1) C 60 - C 61 0.59 0.88 0.021 196. LP ( 1) P 3 /***. BD*( 1) C 60 - C 67 1.90 0.88 0.037 196. LP ( 1) P 3 /***. BD*( 2) C 60 - C 67 2.74 0.39 0.032 196. LP ( 1) P 3 /***. BD*( 1) C 68 - H 69 0.51 0.78 0.018 196. LP ( 1) P 3 /***. BD*( 1) C 88 - C 95 5.39 0.86 0.062 196. LP ( 1) P 3 /***. BD*( 1) C 96 - H 97 1.21 0.79 0.028 ***. BD*( 2) C 4 - C 11 /246. RY*( 2) C 4 0.59 1.05 0.050 ***. BD*( 2) C 4 - C 11 /324. RY*( 3) C 9 0.65 0.53 0.037 ***. BD*( 2) C 4 - C 11 /347. RY*( 3) C 11 0.83 0.92 0.055 ***. BD*( 2) C 4 - C 11 /***. BD*( 1) P 2 - C 32 1.60 0.15 0.029 ***. BD*( 2) C 4 - C 11 /***. BD*( 1) C 22 - C 24 1.02 0.31 0.035 ***. BD*( 2) C 4 - C 11 /***. BD*( 1) C 22 - C 28 1.62 0.31 0.044 ***. BD*( 2) C 5 - C 6 /283. RY*( 3) C 6 1.73 0.68 0.074 ***. BD*( 2) C 5 - C 6 /***. BD*( 1) C 12 - C 14 1.44 0.31 0.045 ***. BD*( 2) C 5 - C 6 /***. BD*( 1) C 12 - C 18 1.32 0.31 0.043 ***. BD*( 2) C 8 - C 9 /306. RY*( 3) C 8 2.48 0.50 0.076 ***. BD*( 2) C 8 - C 9 /324. RY*( 3) C 9 1.94 0.53 0.069 ***. BD*( 2) C 32 - C 39 /620. RY*( 3) C 37 0.63 0.62 0.038 ***. BD*( 2) C 32 - C 39 /643. RY*( 3) C 39 0.89 0.97 0.056 ***. BD*( 2) C 32 - C 39 /***. BD*( 1) P 2 - C 4 0.59 0.20 0.020 ***. BD*( 2) C 32 - C 39 /***. BD*( 2) C 4 - C 11 0.59 0.02 0.005 ***. BD*( 2) C 32 - C 39 /***. BD*( 2) C 33 - C 34 106.20 0.02 0.067 ***. BD*( 2) C 32 - C 39 /***. BD*( 2) C 36 - C 37 170.71 0.01 0.073 ***. BD*( 2) C 32 - C 39 /***. BD*( 1) C 50 - C 52 1.62 0.34 0.044 ***. BD*( 2) C 32 - C 39 /***. BD*( 1) C 50 - C 56 1.28 0.33 0.038 ***. BD*( 2) C 33 - C 34 /579. RY*( 3) C 34 1.87 0.65 0.078 ***. BD*( 2) C 33 - C 34 /***. BD*( 1) C 40 - C 42 0.86 0.32 0.036 ***. BD*( 2) C 33 - C 34 /***. BD*( 1) C 40 - C 46 1.44 0.31 0.046 ***. BD*( 2) C 36 - C 37 /602. RY*( 3) C 36 2.26 0.52 0.076 ***. BD*( 2) C 36 - C 37 /620. RY*( 3) C 37 1.40 0.61 0.064 ***. BD*( 2) C 60 - C 67 /838. RY*( 2) C 60 0.59 1.05 0.050 ***. BD*( 2) C 60 - C 67 /916. RY*( 3) C 65 0.65 0.53 0.037 ***. BD*( 2) C 60 - C 67 /939. RY*( 3) C 67 0.83 0.92 0.055 ***. BD*( 2) C 60 - C 67 /***. BD*( 1) P 3 - C 88 1.60 0.15 0.029 ***. BD*( 2) C 60 - C 67 /***. BD*( 1) C 78 - C 80 1.02 0.31 0.035 ***. BD*( 2) C 60 - C 67 /***. BD*( 1) C 78 - C 84 1.62 0.31 0.044 ***. BD*( 2) C 61 - C 62 /875. RY*( 3) C 62 1.73 0.68 0.074 ***. BD*( 2) C 61 - C 62 /***. BD*( 1) C 68 - C 70 1.44 0.31 0.045 ***. BD*( 2) C 61 - C 62 /***. BD*( 1) C 68 - C 74 1.32 0.31 0.043 ***. BD*( 2) C 64 - C 65 /898. RY*( 3) C 64 2.48 0.50 0.076 ***. BD*( 2) C 64 - C 65 /916. RY*( 3) C 65 1.94 0.53 0.069 ***. BD*( 2) C 88 - C 95 /***. RY*( 3) C 93 0.63 0.62 0.038 ***. BD*( 2) C 88 - C 95 /***. RY*( 3) C 95 0.89 0.97 0.056 ***. BD*( 2) C 88 - C 95 /***. BD*( 1) P 3 - C 60 0.59 0.20 0.020 ***. BD*( 2) C 88 - C 95 /***. BD*( 2) C 60 - C 67 0.59 0.02 0.005 ***. BD*( 2) C 88 - C 95 /***. BD*( 2) C 89 - C 90 106.18 0.02 0.067 ***. BD*( 2) C 88 - C 95 /***. BD*( 2) C 92 - C 93 170.69 0.01 0.073 ***. BD*( 2) C 88 - C 95 /***. BD*( 1) C 106 - C 108 1.62 0.34 0.044 ***. BD*( 2) C 88 - C 95 /***. BD*( 1) C 106 - C 112 1.28 0.33 0.038 ***. BD*( 2) C 89 - C 90 /***. RY*( 3) C 90 1.87 0.65 0.078 ***. BD*( 2) C 89 - C 90 /***. BD*( 1) C 96 - C 98 0.86 0.32 0.036 ***. BD*( 2) C 89 - C 90 /***. BD*( 1) C 96 - C 102 1.44 0.31 0.046 ***. BD*( 2) C 92 - C 93 /***. RY*( 3) C 92 2.26 0.52 0.076 ***. BD*( 2) C 92 - C 93 /***. RY*( 3) C 93 1.40 0.61 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C48H68P2Sn) 1. BD ( 1)Sn 1 - P 2 1.86188 -0.27891 1489(v),1455(v),1453(v) 381(r),1487(v),1478(r) 247(v),1457(v),470(r) 1451(g),194(g) 2. BD ( 1)Sn 1 - P 3 1.86187 -0.27890 1553(v),1519(v),1451(v) 973(r),1551(v),1542(r) 839(v),1521(v),1062(r) 1453(g),194(g) 3. BD ( 1) P 2 - C 4 1.95922 -0.48472 1458(v),1467(v),263(v) 345(v),1487(v),1455(g) 1456(g),197(v),1452(g) 543(v),194(v),541(v),1489(v) 4. BD ( 1) P 2 - C 32 1.93885 -0.47047 194(v),1490(v),1499(v) 559(v),641(v),1488(g) 1456(v),198(v),197(v),246(v) 1449(g),1457(v),381(r) 1487(g),1451(g) 5. BD ( 1) P 3 - C 60 1.95922 -0.48473 1522(v),1531(v),855(v) 937(v),1551(v),1519(g) 1520(g),197(v),1454(g) 1135(v),194(v),1133(v) 1553(v) 6. BD ( 1) P 3 - C 88 1.93884 -0.47047 194(v),1554(v),1563(v) 1151(v),1233(v),1552(g) 1520(v),198(v),197(v),838(v) 1450(g),1521(v),973(r) 1551(g),1453(g) 7. BD ( 1) C 4 - C 5 1.96754 -0.61014 1468(v),1458(g),1456(g) 1460(g),1461(v),345(v) 1451(g),363(v),1449(v) 346(v),286(v),1470(v),281(v) 8. BD ( 1) C 4 - C 11 1.96897 -0.61273 1460(v),1467(g),1455(g) 1468(g),1466(v),263(v) 1451(g),265(v),452(v) 1479(v),322(v),327(v) 9. BD ( 2) C 4 - C 11 1.65282 -0.21325 1459(v),1464(v),1480(v) 1452(v),1479(v),324(v) 1510(r),201(v),265(v) 10. BD ( 1) C 5 - C 6 1.96671 -0.61073 1451(v),1455(g),1462(g) 1465(v),1460(g),363(v) 305(v),1461(g),245(v) 1469(v),304(v),247(v),298(g) 11. BD ( 2) C 5 - C 6 1.65675 -0.21102 1464(v),1457(v),1470(v) 1471(v),306(v),1513(r) 1476(r) 12. BD ( 1) C 5 - C 12 1.96579 -0.53459 1456(v),1462(v),1455(g) 1458(g),245(v),281(v) 1476(v),1473(v),1470(g) 1471(g),387(v),1469(g) 420(v) 13. BD ( 1) C 6 - H 7 1.97624 -0.44625 1455(v),1463(v),263(v) 304(v),1458(g),1465(v) 14. BD ( 1) C 6 - C 8 1.97625 -0.61881 1458(g),1460(v),1463(g) 1466(v),323(v),264(v) 1461(g),1465(g),263(v) 322(v),265(v) 15. BD ( 1) C 8 - C 9 1.97646 -0.61846 1467(g),1468(v),1462(g) 1461(v),282(v),346(v) 1466(g),1465(g),345(v) 281(v) 16. BD ( 2) C 8 - C 9 1.66630 -0.21414 1457(v),1459(v),283(v) 17. BD ( 1) C 8 - H 116 1.97933 -0.44937 1467(v),1458(v),322(v) 281(v),1466(v),1461(v) 329(v) 18. BD ( 1) C 9 - H 10 1.97652 -0.44706 1456(v),1462(v),345(v) 304(v),1467(g),1465(v) 19. BD ( 1) C 9 - C 11 1.96633 -0.60961 1451(v),1456(g),1463(g) 1465(v),1468(g),452(v) 305(v),1466(g),1478(v) 245(v),304(v),338(g) 20. BD ( 1) C 11 - C 22 1.96669 -0.53982 1456(g),1455(v),1463(v) 1467(g),245(v),322(v) 1485(v),1482(v),1480(g) 1479(g),1478(g),509(v) 21. BD ( 1) C 12 - H 13 1.95753 -0.41652 1458(v),1474(v),1475(v) 1449(r),1451(r) 22. BD ( 1) C 12 - C 14 1.97166 -0.52633 1459(v),1455(v),1477(v) 265(v),1460(g),419(v) 1469(g),1471(g),381(v) 23. BD ( 1) C 12 - C 18 1.96894 -0.52380 1459(v),1455(v),1472(v) 1460(g),264(v),386(v),381(v) 1469(g),1470(g) 24. BD ( 1) C 14 - H 15 1.98580 -0.43029 1471(v),363(v) 25. BD ( 1) C 14 - H 16 1.98595 -0.42726 1460(v),364(v) 26. BD ( 1) C 14 - H 17 1.98762 -0.43038 1469(v),364(v) 27. BD ( 1) C 18 - H 19 1.98779 -0.43210 1469(v),364(v) 28. BD ( 1) C 18 - H 20 1.98533 -0.43002 1460(v) 29. BD ( 1) C 18 - H 21 1.98748 -0.42890 1470(v),363(v) 30. BD ( 1) C 22 - H 23 1.95377 -0.42551 1467(v),1483(v),1484(v) 194(r),1452(r) 31. BD ( 1) C 22 - C 24 1.97141 -0.53029 1456(v),1457(v),1486(v) 1468(g),346(v),508(v),470(v) 1478(g),1480(g) 32. BD ( 1) C 22 - C 28 1.97036 -0.53103 1457(v),1481(v),347(v) 1456(v),1468(g),475(v) 1478(g),1479(g) 33. BD ( 1) C 24 - H 25 1.98714 -0.43372 1480(v),452(v),454(v) 34. BD ( 1) C 24 - H 26 1.98493 -0.43241 1468(v),453(v) 35. BD ( 1) C 24 - H 27 1.98775 -0.43647 1478(v),453(v) 36. BD ( 1) C 28 - H 29 1.98713 -0.43689 1478(v),453(v) 37. BD ( 1) C 28 - H 30 1.98447 -0.43500 1468(v) 38. BD ( 1) C 28 - H 31 1.97794 -0.43953 1479(v),1450(r),452(v) 39. BD ( 1) C 32 - C 33 1.96775 -0.61595 1500(v),1490(g),1488(g) 1492(g),1493(v),641(v) 194(r),1452(g),642(v) 1502(v),659(v),1449(v) 577(v),581(v) 40. BD ( 1) C 32 - C 39 1.96899 -0.62057 1499(g),1492(v),1487(g) 1500(g),194(r),559(v) 1498(v),1452(g),561(v) 748(v),618(v),1512(v) 41. BD ( 2) C 32 - C 39 1.64353 -0.22820 1491(v),1496(v),194(r) 1511(v),1512(v),620(v) 560(v),201(v),1451(v) 42. BD ( 1) C 33 - C 34 1.96729 -0.62053 1452(v),1487(g),1494(g) 1497(v),1492(g),659(v) 601(v),1493(g),1501(v) 600(v),594(g),543(v) 43. BD ( 2) C 33 - C 34 1.65582 -0.22018 1496(v),1489(v),1503(v) 602(v),1502(v) 44. BD ( 1) C 33 - C 40 1.96607 -0.53969 1488(v),1494(v),1487(g) 1490(g),577(v),1508(v) 541(v),1505(v),1503(g) 1502(g),716(v),1501(g) 542(v) 45. BD ( 1) C 34 - H 35 1.97627 -0.45279 1487(v),1495(v),559(v) 600(v),1490(g),1497(v) 46. BD ( 1) C 34 - C 36 1.97656 -0.62630 1490(g),1492(v),1495(g) 1498(v),619(v),561(v) 1493(g),1497(g),618(v) 560(v),559(v) 47. BD ( 1) C 36 - C 37 1.97682 -0.63034 1499(g),1500(v),1494(g) 1493(v),578(v),643(v) 1498(g),1497(g),642(v) 641(v),577(v) 48. BD ( 2) C 36 - C 37 1.66652 -0.22430 1489(v),1491(v),579(v) 49. BD ( 1) C 36 - H 119 1.97925 -0.45795 1499(v),1490(v),577(v) 618(v),1498(v),1493(v) 50. BD ( 1) C 37 - H 38 1.97580 -0.45388 1488(v),1494(v),641(v) 600(v),1499(g),1497(v) 51. BD ( 1) C 37 - C 39 1.96568 -0.61828 1452(v),1488(g),1495(g) 1497(v),748(v),1500(g) 601(v),1498(g),541(v) 1510(v),600(v),633(g),194(r) 52. BD ( 1) C 39 - C 50 1.96704 -0.54457 1495(v),1488(g),1487(v) 1499(g),541(v),618(v) 1514(v),194(r),1517(v) 1511(g),1512(g),1510(g) 772(v) 53. BD ( 1) C 40 - H 41 1.95471 -0.41290 1490(v),1506(v),1507(v) 1451(r),1452(r) 54. BD ( 1) C 40 - C 42 1.97361 -0.52730 1487(v),1509(v),1492(g) 561(v),1491(v),715(v) 1501(g),1503(g) 55. BD ( 1) C 40 - C 46 1.96559 -0.52503 1491(v),1504(v),560(v) 1492(g),1487(v),682(v) 1501(g),1502(g) 56. BD ( 1) C 42 - H 43 1.98288 -0.43328 1503(v),1454(r),659(v) 57. BD ( 1) C 42 - H 44 1.98486 -0.42680 1492(v),660(v) 58. BD ( 1) C 42 - H 45 1.98794 -0.43330 1501(v),660(v) 59. BD ( 1) C 46 - H 47 1.98808 -0.43209 1501(v),660(v) 60. BD ( 1) C 46 - H 48 1.98530 -0.43039 1492(v) 61. BD ( 1) C 46 - H 49 1.98574 -0.43323 1502(v),659(v) 62. BD ( 1) C 50 - H 51 1.95732 -0.42548 1499(v),1516(v),1515(v) 1450(r),194(r) 63. BD ( 1) C 50 - C 52 1.96695 -0.52723 1489(v),1518(v),1488(v) 1500(g),1510(g),804(v) 642(v),1512(g),766(v) 64. BD ( 1) C 50 - C 56 1.97055 -0.52813 1489(v),1488(v),1513(v) 1500(g),771(v),643(v) 1510(g),1511(g) 65. BD ( 1) C 52 - H 53 1.98600 -0.43299 1512(v),748(v) 66. BD ( 1) C 52 - H 54 1.98513 -0.42795 1500(v),749(v) 67. BD ( 1) C 52 - H 55 1.98727 -0.43165 1510(v),749(v) 68. BD ( 1) C 56 - H 57 1.98804 -0.43817 1510(v),749(v) 69. BD ( 1) C 56 - H 58 1.98526 -0.43440 1500(v) 70. BD ( 1) C 56 - H 59 1.97826 -0.43775 1511(v),194(r),748(v) 1450(r) 71. BD ( 1) C 60 - C 61 1.96754 -0.61014 1532(v),1522(g),1520(g) 1524(g),1525(v),937(v) 1453(g),955(v),1450(v) 938(v),878(v),1534(v),873(v) 72. BD ( 1) C 60 - C 67 1.96897 -0.61274 1524(v),1531(g),1519(g) 1532(g),1530(v),855(v) 1453(g),857(v),1044(v) 1543(v),914(v),919(v) 73. BD ( 2) C 60 - C 67 1.65282 -0.21325 1523(v),1528(v),1544(v) 1454(v),1543(v),916(v) 1574(r),223(v),857(v) 74. BD ( 1) C 61 - C 62 1.96671 -0.61073 1453(v),1519(g),1526(g) 1529(v),1524(g),955(v) 897(v),1525(g),837(v) 1533(v),896(v),839(v),890(g) 75. BD ( 2) C 61 - C 62 1.65675 -0.21102 1528(v),1521(v),1534(v) 1535(v),898(v),1577(r) 1540(r) 76. BD ( 1) C 61 - C 68 1.96579 -0.53459 1520(v),1526(v),1519(g) 1522(g),837(v),873(v) 1540(v),1537(v),1534(g) 1535(g),979(v),1533(g) 1012(v) 77. BD ( 1) C 62 - H 63 1.97624 -0.44625 1519(v),1527(v),855(v) 896(v),1522(g),1529(v) 78. BD ( 1) C 62 - C 64 1.97625 -0.61881 1522(g),1524(v),1527(g) 1530(v),915(v),856(v) 1525(g),1529(g),855(v) 914(v),857(v) 79. BD ( 1) C 64 - C 65 1.97646 -0.61847 1531(g),1532(v),1526(g) 1525(v),874(v),938(v) 1530(g),1529(g),937(v) 873(v) 80. BD ( 2) C 64 - C 65 1.66630 -0.21414 1521(v),1523(v),875(v) 81. BD ( 1) C 64 - H 118 1.97933 -0.44937 1531(v),1522(v),914(v) 873(v),1530(v),1525(v) 921(v) 82. BD ( 1) C 65 - H 66 1.97652 -0.44706 1520(v),1526(v),937(v) 896(v),1531(g),1529(v) 83. BD ( 1) C 65 - C 67 1.96633 -0.60961 1453(v),1520(g),1527(g) 1529(v),1532(g),1044(v) 897(v),1530(g),1542(v) 837(v),896(v),930(g) 84. BD ( 1) C 67 - C 78 1.96669 -0.53982 1520(g),1519(v),1527(v) 1531(g),837(v),914(v) 1549(v),1546(v),1544(g) 1543(g),1542(g),1101(v) 85. BD ( 1) C 68 - H 69 1.95753 -0.41652 1522(v),1538(v),1539(v) 1450(r),1453(r) 86. BD ( 1) C 68 - C 70 1.97166 -0.52633 1523(v),1519(v),1541(v) 857(v),1524(g),1011(v) 1533(g),1535(g),973(v) 87. BD ( 1) C 68 - C 74 1.96894 -0.52380 1523(v),1519(v),1536(v) 1524(g),856(v),978(v),973(v) 1533(g),1534(g) 88. BD ( 1) C 70 - H 71 1.98580 -0.43029 1535(v),955(v) 89. BD ( 1) C 70 - H 72 1.98595 -0.42726 1524(v),956(v) 90. BD ( 1) C 70 - H 73 1.98762 -0.43038 1533(v),956(v) 91. BD ( 1) C 74 - H 75 1.98779 -0.43211 1533(v),956(v) 92. BD ( 1) C 74 - H 76 1.98533 -0.43002 1524(v) 93. BD ( 1) C 74 - H 77 1.98748 -0.42891 1534(v),955(v) 94. BD ( 1) C 78 - H 79 1.95376 -0.42552 1531(v),1547(v),1548(v) 194(r),1454(r) 95. BD ( 1) C 78 - C 80 1.97141 -0.53029 1520(v),1521(v),1550(v) 1532(g),938(v),1100(v) 1062(v),1542(g),1544(g) 96. BD ( 1) C 78 - C 84 1.97036 -0.53103 1521(v),1545(v),939(v) 1520(v),1532(g),1067(v) 1542(g),1543(g) 97. BD ( 1) C 80 - H 81 1.98714 -0.43372 1544(v),1044(v),1046(v) 98. BD ( 1) C 80 - H 82 1.98493 -0.43241 1532(v),1045(v) 99. BD ( 1) C 80 - H 83 1.98775 -0.43647 1542(v),1045(v) 100. BD ( 1) C 84 - H 85 1.98713 -0.43689 1542(v),1045(v) 101. BD ( 1) C 84 - H 86 1.98447 -0.43501 1532(v) 102. BD ( 1) C 84 - H 87 1.97794 -0.43953 1543(v),1449(r),1044(v) 103. BD ( 1) C 88 - C 89 1.96775 -0.61595 1564(v),1554(g),1552(g) 1556(g),1557(v),1233(v) 194(r),1454(g),1234(v) 1566(v),1251(v),1450(v) 1169(v),1173(v) 104. BD ( 1) C 88 - C 95 1.96899 -0.62057 1563(g),1556(v),1551(g) 1564(g),194(r),1151(v) 1562(v),1454(g),1153(v) 1340(v),1210(v),1576(v) 105. BD ( 2) C 88 - C 95 1.64353 -0.22821 1555(v),1560(v),194(r) 1575(v),1576(v),1212(v) 1152(v),223(v),1453(v) 106. BD ( 1) C 89 - C 90 1.96729 -0.62054 1454(v),1551(g),1558(g) 1561(v),1556(g),1251(v) 1193(v),1557(g),1565(v) 1192(v),1186(g),1135(v) 107. BD ( 2) C 89 - C 90 1.65582 -0.22019 1560(v),1553(v),1567(v) 1194(v),1566(v) 108. BD ( 1) C 89 - C 96 1.96607 -0.53969 1552(v),1558(v),1551(g) 1554(g),1169(v),1572(v) 1133(v),1569(v),1567(g) 1566(g),1308(v),1565(g) 1134(v) 109. BD ( 1) C 90 - H 91 1.97627 -0.45279 1551(v),1559(v),1151(v) 1192(v),1554(g),1561(v) 110. BD ( 1) C 90 - C 92 1.97656 -0.62630 1554(g),1556(v),1559(g) 1562(v),1211(v),1153(v) 1557(g),1561(g),1210(v) 1152(v),1151(v) 111. BD ( 1) C 92 - C 93 1.97682 -0.63034 1563(g),1564(v),1558(g) 1557(v),1170(v),1235(v) 1562(g),1561(g),1234(v) 1233(v),1169(v) 112. BD ( 2) C 92 - C 93 1.66652 -0.22430 1553(v),1555(v),1171(v) 113. BD ( 1) C 92 - H 117 1.97925 -0.45795 1563(v),1554(v),1169(v) 1210(v),1562(v),1557(v) 114. BD ( 1) C 93 - H 94 1.97580 -0.45388 1552(v),1558(v),1233(v) 1192(v),1563(g),1561(v) 115. BD ( 1) C 93 - C 95 1.96568 -0.61829 1454(v),1552(g),1559(g) 1561(v),1340(v),1564(g) 1193(v),1562(g),1133(v) 1574(v),1192(v),1225(g) 194(r) 116. BD ( 1) C 95 - C 106 1.96704 -0.54457 1559(v),1552(g),1551(v) 1563(g),1133(v),1210(v) 1578(v),194(r),1581(v) 1575(g),1576(g),1574(g) 1364(v) 117. BD ( 1) C 96 - H 97 1.95471 -0.41290 1554(v),1570(v),1571(v) 1453(r),1454(r) 118. BD ( 1) C 96 - C 98 1.97361 -0.52731 1551(v),1573(v),1556(g) 1153(v),1555(v),1307(v) 1565(g),1567(g) 119. BD ( 1) C 96 - C 102 1.96559 -0.52503 1555(v),1568(v),1152(v) 1556(g),1551(v),1274(v) 1565(g),1566(g) 120. BD ( 1) C 98 - H 99 1.98288 -0.43327 1567(v),1452(r),1251(v) 121. BD ( 1) C 98 - H 100 1.98486 -0.42680 1556(v),1252(v) 122. BD ( 1) C 98 - H 101 1.98794 -0.43331 1565(v),1252(v) 123. BD ( 1) C 102 - H 103 1.98808 -0.43209 1565(v),1252(v) 124. BD ( 1) C 102 - H 104 1.98530 -0.43039 1556(v) 125. BD ( 1) C 102 - H 105 1.98574 -0.43323 1566(v),1251(v) 126. BD ( 1) C 106 - H 107 1.95732 -0.42549 1563(v),1580(v),1579(v) 1449(r),194(r) 127. BD ( 1) C 106 - C 108 1.96695 -0.52724 1553(v),1582(v),1552(v) 1564(g),1574(g),1396(v) 1234(v),1576(g),1358(v) 128. BD ( 1) C 106 - C 112 1.97055 -0.52813 1553(v),1552(v),1577(v) 1564(g),1363(v),1235(v) 1574(g),1575(g) 129. BD ( 1) C 108 - H 109 1.98600 -0.43299 1576(v),1340(v) 130. BD ( 1) C 108 - H 110 1.98513 -0.42795 1564(v),1341(v) 131. BD ( 1) C 108 - H 111 1.98727 -0.43166 1574(v),1341(v) 132. BD ( 1) C 112 - H 113 1.98804 -0.43818 1574(v),1341(v) 133. BD ( 1) C 112 - H 114 1.98526 -0.43441 1564(v) 134. BD ( 1) C 112 - H 115 1.97826 -0.43775 1575(v),194(r),1340(v) 1449(r) 135. CR ( 1) P 2 2.00000 -75.21200 136. CR ( 2) P 2 1.99856 -7.11639 197(v),1449(g),194(v) 1488(v),198(v),1456(v) 1455(v),245(v),1487(v) 1451(g) 137. CR ( 3) P 2 1.99981 -4.53153 138. CR ( 4) P 2 1.99982 -4.53260 139. CR ( 5) P 2 1.99989 -4.53000 140. CR ( 1) P 3 2.00000 -75.21200 141. CR ( 2) P 3 1.99856 -7.11639 197(v),1450(g),194(v) 1552(v),198(v),1520(v) 1519(v),837(v),1551(v) 1453(g) 142. CR ( 3) P 3 1.99981 -4.53153 143. CR ( 4) P 3 1.99982 -4.53261 144. CR ( 5) P 3 1.99989 -4.53000 145. CR ( 1) C 4 1.99872 -9.77077 346(v),1468(v),1460(v) 1458(v),264(v),1467(v) 265(v),266(v),348(v) 146. CR ( 1) C 5 1.99883 -9.76020 1451(v),282(v),1456(v) 1462(v),365(v),247(v),246(v) 147. CR ( 1) C 6 1.99896 -9.74732 305(v),1455(v),1460(v) 265(v),1463(v),263(v),264(v) 148. CR ( 1) C 8 1.99906 -9.75370 1467(v),1458(v),323(v) 282(v),325(v),284(v) 149. CR ( 1) C 9 1.99897 -9.74911 305(v),1456(v),1468(v) 347(v),1462(v),346(v),345(v) 150. CR ( 1) C 11 1.99882 -9.76261 1451(v),323(v),247(v) 1455(v),1463(v),454(v) 151. CR ( 1) C 12 1.99908 -9.76463 263(v),1455(v),1458(v) 388(v) 152. CR ( 1) C 14 1.99925 -9.74420 364(v) 153. CR ( 1) C 18 1.99926 -9.74690 364(v) 154. CR ( 1) C 22 1.99912 -9.77303 345(v),1456(v),1467(v) 155. CR ( 1) C 24 1.99926 -9.74942 453(v) 156. CR ( 1) C 28 1.99928 -9.75352 453(v),536(v) 157. CR ( 1) C 32 1.99873 -9.78670 194(r),1500(v),1492(v) 561(v),1490(v),642(v) 1499(v),562(v),643(v),644(v) 158. CR ( 1) C 33 1.99882 -9.77010 1452(v),578(v),1488(v) 1494(v),661(v),541(v),543(v) 159. CR ( 1) C 34 1.99894 -9.75520 601(v),1487(v),561(v),559(v) 1492(v),1495(v) 160. CR ( 1) C 36 1.99906 -9.76340 1499(v),1490(v),621(v) 580(v),619(v),578(v),1445(v) 161. CR ( 1) C 37 1.99894 -9.75570 601(v),1488(v),641(v) 1494(v),1500(v),642(v) 643(v) 162. CR ( 1) C 39 1.99882 -9.77398 1452(v),543(v),619(v) 1495(v),1487(v),542(v) 194(r),750(v),752(v) 163. CR ( 1) C 40 1.99910 -9.76595 559(v),1487(v),1490(v) 684(v) 164. CR ( 1) C 42 1.99926 -9.74616 660(v),700(v) 165. CR ( 1) C 46 1.99925 -9.74877 660(v),744(v) 166. CR ( 1) C 50 1.99910 -9.77116 641(v),1488(v),1499(v) 773(v) 167. CR ( 1) C 52 1.99925 -9.74467 749(v),789(v) 168. CR ( 1) C 56 1.99929 -9.75233 749(v) 169. CR ( 1) C 60 1.99872 -9.77077 938(v),1532(v),1524(v) 1522(v),856(v),1531(v) 857(v),858(v),940(v) 170. CR ( 1) C 61 1.99883 -9.76020 1453(v),874(v),1520(v) 1526(v),957(v),839(v),838(v) 171. CR ( 1) C 62 1.99896 -9.74732 897(v),1519(v),1524(v) 857(v),1527(v),855(v),856(v) 172. CR ( 1) C 64 1.99906 -9.75370 1531(v),1522(v),915(v) 874(v),917(v),876(v) 173. CR ( 1) C 65 1.99897 -9.74911 897(v),1520(v),1532(v) 939(v),1526(v),938(v),937(v) 174. CR ( 1) C 67 1.99882 -9.76261 1453(v),915(v),839(v) 1519(v),1527(v),1046(v) 175. CR ( 1) C 68 1.99908 -9.76463 855(v),1519(v),1522(v) 980(v) 176. CR ( 1) C 70 1.99925 -9.74420 956(v) 177. CR ( 1) C 74 1.99926 -9.74690 956(v) 178. CR ( 1) C 78 1.99912 -9.77303 937(v),1520(v),1531(v) 179. CR ( 1) C 80 1.99926 -9.74942 1045(v) 180. CR ( 1) C 84 1.99928 -9.75352 1045(v),1128(v) 181. CR ( 1) C 88 1.99873 -9.78670 194(r),1564(v),1556(v) 1153(v),1554(v),1234(v) 1563(v),1154(v),1235(v) 1236(v) 182. CR ( 1) C 89 1.99882 -9.77011 1454(v),1170(v),1552(v) 1558(v),1253(v),1133(v) 1135(v) 183. CR ( 1) C 90 1.99894 -9.75520 1193(v),1551(v),1153(v) 1151(v),1556(v),1559(v) 184. CR ( 1) C 92 1.99906 -9.76340 1563(v),1554(v),1213(v) 1172(v),1211(v),1170(v) 1435(v) 185. CR ( 1) C 93 1.99894 -9.75570 1193(v),1552(v),1233(v) 1558(v),1564(v),1234(v) 1235(v) 186. CR ( 1) C 95 1.99882 -9.77398 1454(v),1135(v),1211(v) 1559(v),1551(v),1134(v) 194(r),1342(v),1344(v) 187. CR ( 1) C 96 1.99910 -9.76595 1151(v),1551(v),1554(v) 1276(v) 188. CR ( 1) C 98 1.99926 -9.74616 1252(v),1292(v) 189. CR ( 1) C 102 1.99925 -9.74877 1252(v),1336(v) 190. CR ( 1) C 106 1.99910 -9.77116 1233(v),1552(v),1563(v) 1365(v) 191. CR ( 1) C 108 1.99925 -9.74467 1341(v),1381(v) 192. CR ( 1) C 112 1.99929 -9.75233 1341(v) 193. LP ( 1)Sn 1 1.96574 -0.29385 1518(r),1582(r) 194. LP*( 2)Sn 1 0.17472 -0.05775 195. LP ( 1) P 2 1.89576 -0.37217 1488(v),1457(v),197(v) 1456(v),198(v),1449(g) 1501(r),194(v),1453(r) 1455(v),542(v),1469(r) 196. LP ( 1) P 3 1.89576 -0.37217 1552(v),1521(v),197(v) 1520(v),198(v),1450(g) 1565(r),194(v),1451(r) 1519(v),1134(v),1533(r) 197. RY*( 1)Sn 1 0.01312 0.55329 198. RY*( 2)Sn 1 0.00869 0.71405 199. RY*( 3)Sn 1 0.00239 0.51118 200. RY*( 4)Sn 1 0.00053 13.24040 201. RY*( 1) P 2 0.00683 0.73619 202. RY*( 2) P 2 0.00389 0.89309 203. RY*( 3) P 2 0.00265 0.85833 204. RY*( 4) P 2 0.00227 0.91854 205. RY*( 5) P 2 0.00179 0.71131 206. RY*( 6) P 2 0.00134 0.77139 207. RY*( 7) P 2 0.00100 1.01680 208. RY*( 8) P 2 0.00074 1.24479 209. RY*( 9) P 2 0.00038 3.18984 210. RY*( 10) P 2 0.00032 2.65668 211. RY*( 11) P 2 0.00020 1.99267 212. RY*( 12) P 2 0.00016 2.89191 213. RY*( 13) P 2 0.00014 2.35618 214. RY*( 14) P 2 0.00008 2.39533 215. RY*( 15) P 2 0.00005 2.30056 216. RY*( 16) P 2 0.00002 2.39153 217. RY*( 17) P 2 0.00002 11.02472 218. RY*( 18) P 2 0.00002 2.10181 219. RY*( 19) P 2 0.00000 12.73710 220. RY*( 20) P 2 0.00000 12.80846 221. RY*( 21) P 2 0.00000 12.17356 222. RY*( 22) P 2 0.00000 157.27166 223. RY*( 1) P 3 0.00683 0.73622 224. RY*( 2) P 3 0.00389 0.89313 225. RY*( 3) P 3 0.00265 0.85832 226. RY*( 4) P 3 0.00227 0.91860 227. RY*( 5) P 3 0.00179 0.71129 228. RY*( 6) P 3 0.00134 0.77131 229. RY*( 7) P 3 0.00100 1.01690 230. RY*( 8) P 3 0.00074 1.24480 231. RY*( 9) P 3 0.00038 3.18981 232. RY*( 10) P 3 0.00032 2.65679 233. RY*( 11) P 3 0.00020 1.99270 234. RY*( 12) P 3 0.00016 2.89189 235. RY*( 13) P 3 0.00014 2.35629 236. RY*( 14) P 3 0.00008 2.39546 237. RY*( 15) P 3 0.00005 2.30065 238. RY*( 16) P 3 0.00002 2.39158 239. RY*( 17) P 3 0.00002 11.02448 240. RY*( 18) P 3 0.00002 2.10174 241. RY*( 19) P 3 0.00000 12.73704 242. RY*( 20) P 3 0.00000 12.80840 243. RY*( 21) P 3 0.00000 12.17354 244. RY*( 22) P 3 0.00000 157.27170 245. RY*( 1) C 4 0.00713 1.44807 246. RY*( 2) C 4 0.00299 1.06970 247. RY*( 3) C 4 0.00254 1.22866 248. RY*( 4) C 4 0.00116 1.52203 249. RY*( 5) C 4 0.00062 2.54112 250. RY*( 6) C 4 0.00054 2.00355 251. RY*( 7) C 4 0.00042 1.71026 252. RY*( 8) C 4 0.00034 2.00883 253. RY*( 9) C 4 0.00028 2.56352 254. RY*( 10) C 4 0.00015 2.73911 255. RY*( 11) C 4 0.00008 2.84736 256. RY*( 12) C 4 0.00006 2.90771 257. RY*( 13) C 4 0.00004 3.33768 258. RY*( 14) C 4 0.00004 3.51139 259. RY*( 15) C 4 0.00004 3.34295 260. RY*( 16) C 4 0.00002 3.82042 261. RY*( 17) C 4 0.00001 21.37701 262. RY*( 18) C 4 0.00001 3.14720 263. RY*( 1) C 5 0.00757 1.33411 264. RY*( 2) C 5 0.00484 1.02495 265. RY*( 3) C 5 0.00381 1.05013 266. RY*( 4) C 5 0.00191 1.13458 267. RY*( 5) C 5 0.00065 2.78669 268. RY*( 6) C 5 0.00047 2.64768 269. RY*( 7) C 5 0.00043 3.56674 270. RY*( 8) C 5 0.00028 1.61598 271. RY*( 9) C 5 0.00025 2.35727 272. RY*( 10) C 5 0.00013 2.98552 273. RY*( 11) C 5 0.00010 3.08994 274. RY*( 12) C 5 0.00009 2.31195 275. RY*( 13) C 5 0.00006 3.72768 276. RY*( 14) C 5 0.00003 3.48382 277. RY*( 15) C 5 0.00004 2.26908 278. RY*( 16) C 5 0.00001 2.98309 279. RY*( 17) C 5 0.00001 20.77461 280. RY*( 18) C 5 0.00001 3.59602 281. RY*( 1) C 6 0.00542 1.43247 282. RY*( 2) C 6 0.00188 1.33075 283. RY*( 3) C 6 0.00102 0.70682 284. RY*( 4) C 6 0.00071 1.59392 285. RY*( 5) C 6 0.00046 2.24946 286. RY*( 6) C 6 0.00047 2.10635 287. RY*( 7) C 6 0.00028 2.82951 288. RY*( 8) C 6 0.00016 2.57066 289. RY*( 9) C 6 0.00013 4.59107 290. RY*( 10) C 6 0.00007 1.22564 291. RY*( 11) C 6 0.00003 3.93688 292. RY*( 12) C 6 0.00003 2.86701 293. RY*( 13) C 6 0.00003 2.41497 294. RY*( 14) C 6 0.00000 3.50389 295. RY*( 15) C 6 0.00001 2.86128 296. RY*( 16) C 6 0.00000 3.10170 297. RY*( 17) C 6 0.00000 3.24570 298. RY*( 18) C 6 0.00001 18.27854 299. RY*( 1) H 7 0.00300 0.55038 300. RY*( 2) H 7 0.00029 2.13559 301. RY*( 3) H 7 0.00027 2.17408 302. RY*( 4) H 7 0.00007 2.57254 303. RY*( 5) H 7 0.00004 2.80079 304. RY*( 1) C 8 0.00548 1.47667 305. RY*( 2) C 8 0.00189 1.51403 306. RY*( 3) C 8 0.00114 0.52221 307. RY*( 4) C 8 0.00072 2.37875 308. RY*( 5) C 8 0.00045 2.54297 309. RY*( 6) C 8 0.00023 2.35852 310. RY*( 7) C 8 0.00018 3.28093 311. RY*( 8) C 8 0.00008 1.92633 312. RY*( 9) C 8 0.00006 3.34210 313. RY*( 10) C 8 0.00003 1.52782 314. RY*( 11) C 8 0.00003 3.41783 315. RY*( 12) C 8 0.00003 2.69596 316. RY*( 13) C 8 0.00001 3.38723 317. RY*( 14) C 8 0.00000 3.11682 318. RY*( 15) C 8 0.00000 17.29560 319. RY*( 16) C 8 0.00001 2.74818 320. RY*( 17) C 8 0.00000 3.11981 321. RY*( 18) C 8 0.00001 2.64055 322. RY*( 1) C 9 0.00544 1.43465 323. RY*( 2) C 9 0.00188 1.39179 324. RY*( 3) C 9 0.00110 0.54744 325. RY*( 4) C 9 0.00075 1.74324 326. RY*( 5) C 9 0.00048 2.27691 327. RY*( 6) C 9 0.00043 1.98219 328. RY*( 7) C 9 0.00026 2.90854 329. RY*( 8) C 9 0.00016 2.75726 330. RY*( 9) C 9 0.00013 4.37598 331. RY*( 10) C 9 0.00007 1.37121 332. RY*( 11) C 9 0.00003 2.43298 333. RY*( 12) C 9 0.00003 2.78552 334. RY*( 13) C 9 0.00003 4.00709 335. RY*( 14) C 9 0.00000 3.38311 336. RY*( 15) C 9 0.00000 4.16715 337. RY*( 16) C 9 0.00001 2.66475 338. RY*( 17) C 9 0.00001 17.01805 339. RY*( 18) C 9 0.00000 3.35690 340. RY*( 1) H 10 0.00298 0.55354 341. RY*( 2) H 10 0.00026 2.33072 342. RY*( 3) H 10 0.00027 1.92395 343. RY*( 4) H 10 0.00007 2.57794 344. RY*( 5) H 10 0.00004 2.79365 345. RY*( 1) C 11 0.00703 1.38172 346. RY*( 2) C 11 0.00439 1.17853 347. RY*( 3) C 11 0.00408 0.93824 348. RY*( 4) C 11 0.00197 1.09743 349. RY*( 5) C 11 0.00070 2.81477 350. RY*( 6) C 11 0.00052 2.60048 351. RY*( 7) C 11 0.00043 3.40738 352. RY*( 8) C 11 0.00030 1.53203 353. RY*( 9) C 11 0.00024 2.61263 354. RY*( 10) C 11 0.00012 2.73206 355. RY*( 11) C 11 0.00012 2.73732 356. RY*( 12) C 11 0.00007 2.74153 357. RY*( 13) C 11 0.00006 2.82132 358. RY*( 14) C 11 0.00004 3.39641 359. RY*( 15) C 11 0.00003 3.68812 360. RY*( 16) C 11 0.00001 20.54294 361. RY*( 17) C 11 0.00001 3.52877 362. RY*( 18) C 11 0.00001 2.94953 363. RY*( 1) C 12 0.00612 0.95939 364. RY*( 2) C 12 0.00226 1.04738 365. RY*( 3) C 12 0.00174 0.92985 366. RY*( 4) C 12 0.00067 2.69523 367. RY*( 5) C 12 0.00055 1.75803 368. RY*( 6) C 12 0.00041 3.12975 369. RY*( 7) C 12 0.00027 2.56064 370. RY*( 8) C 12 0.00023 2.70977 371. RY*( 9) C 12 0.00021 1.99631 372. RY*( 10) C 12 0.00016 1.68763 373. RY*( 11) C 12 0.00013 2.46071 374. RY*( 12) C 12 0.00011 2.10930 375. RY*( 13) C 12 0.00005 3.45618 376. RY*( 14) C 12 0.00005 3.12988 377. RY*( 15) C 12 0.00001 3.21231 378. RY*( 16) C 12 0.00001 3.46751 379. RY*( 17) C 12 0.00002 4.34291 380. RY*( 18) C 12 0.00000 20.37003 381. RY*( 1) H 13 0.00900 0.85513 382. RY*( 2) H 13 0.00029 2.52661 383. RY*( 3) H 13 0.00020 2.28358 384. RY*( 4) H 13 0.00016 2.45188 385. RY*( 5) H 13 0.00008 3.02713 386. RY*( 1) C 14 0.00288 0.74651 387. RY*( 2) C 14 0.00197 0.83231 388. RY*( 3) C 14 0.00058 0.91429 389. RY*( 4) C 14 0.00027 1.35338 390. RY*( 5) C 14 0.00018 1.42863 391. RY*( 6) C 14 0.00015 1.82170 392. RY*( 7) C 14 0.00011 1.27512 393. RY*( 8) C 14 0.00007 2.04594 394. RY*( 9) C 14 0.00003 2.11800 395. RY*( 10) C 14 0.00002 1.65317 396. RY*( 11) C 14 0.00001 3.10340 397. RY*( 12) C 14 0.00001 2.96286 398. RY*( 13) C 14 0.00001 3.50066 399. RY*( 14) C 14 0.00000 3.51771 400. RY*( 15) C 14 0.00001 3.14915 401. RY*( 16) C 14 0.00000 22.36564 402. RY*( 17) C 14 0.00000 3.24740 403. RY*( 18) C 14 0.00000 3.32526 404. RY*( 1) H 15 0.00208 0.66434 405. RY*( 2) H 15 0.00021 2.33875 406. RY*( 3) H 15 0.00011 2.11314 407. RY*( 4) H 15 0.00010 2.18240 408. RY*( 5) H 15 0.00004 2.63570 409. RY*( 1) H 16 0.00174 0.56828 410. RY*( 2) H 16 0.00022 2.07646 411. RY*( 3) H 16 0.00012 1.95897 412. RY*( 4) H 16 0.00009 2.20011 413. RY*( 5) H 16 0.00002 2.69438 414. RY*( 1) H 17 0.00165 0.73164 415. RY*( 2) H 17 0.00023 1.99439 416. RY*( 3) H 17 0.00015 2.18232 417. RY*( 4) H 17 0.00011 1.98971 418. RY*( 5) H 17 0.00002 2.64538 419. RY*( 1) C 18 0.00294 0.71106 420. RY*( 2) C 18 0.00183 0.79287 421. RY*( 3) C 18 0.00061 0.90201 422. RY*( 4) C 18 0.00023 1.34952 423. RY*( 5) C 18 0.00015 1.95747 424. RY*( 6) C 18 0.00012 1.32491 425. RY*( 7) C 18 0.00009 1.42581 426. RY*( 8) C 18 0.00006 2.34274 427. RY*( 9) C 18 0.00002 2.56721 428. RY*( 10) C 18 0.00002 1.46119 429. RY*( 11) C 18 0.00000 2.93097 430. RY*( 12) C 18 0.00000 3.01302 431. RY*( 13) C 18 0.00000 3.00997 432. RY*( 14) C 18 0.00000 3.40768 433. RY*( 15) C 18 0.00000 22.22486 434. RY*( 16) C 18 0.00000 3.32068 435. RY*( 17) C 18 0.00000 3.16722 436. RY*( 18) C 18 0.00000 3.17669 437. RY*( 1) H 19 0.00170 0.70669 438. RY*( 2) H 19 0.00018 2.12016 439. RY*( 3) H 19 0.00012 1.94944 440. RY*( 4) H 19 0.00011 2.03213 441. RY*( 5) H 19 0.00002 2.63369 442. RY*( 1) H 20 0.00172 0.61452 443. RY*( 2) H 20 0.00015 2.07336 444. RY*( 3) H 20 0.00012 2.14578 445. RY*( 4) H 20 0.00010 1.99210 446. RY*( 5) H 20 0.00002 2.64805 447. RY*( 1) H 21 0.00153 0.62250 448. RY*( 2) H 21 0.00016 2.08002 449. RY*( 3) H 21 0.00014 1.95811 450. RY*( 4) H 21 0.00010 2.12522 451. RY*( 5) H 21 0.00002 2.65492 452. RY*( 1) C 22 0.00533 0.96218 453. RY*( 2) C 22 0.00211 1.07764 454. RY*( 3) C 22 0.00168 1.03429 455. RY*( 4) C 22 0.00070 1.73997 456. RY*( 5) C 22 0.00060 2.39484 457. RY*( 6) C 22 0.00042 2.93264 458. RY*( 7) C 22 0.00029 2.44577 459. RY*( 8) C 22 0.00025 3.14095 460. RY*( 9) C 22 0.00020 2.08363 461. RY*( 10) C 22 0.00020 1.69996 462. RY*( 11) C 22 0.00016 1.73134 463. RY*( 12) C 22 0.00011 2.33291 464. RY*( 13) C 22 0.00007 4.22553 465. RY*( 14) C 22 0.00004 2.47306 466. RY*( 15) C 22 0.00002 4.11085 467. RY*( 16) C 22 0.00002 3.83000 468. RY*( 17) C 22 0.00002 3.12017 469. RY*( 18) C 22 0.00000 20.46695 470. RY*( 1) H 23 0.00690 0.74713 471. RY*( 2) H 23 0.00028 2.50124 472. RY*( 3) H 23 0.00020 2.33259 473. RY*( 4) H 23 0.00014 2.39018 474. RY*( 5) H 23 0.00007 2.98715 475. RY*( 1) C 24 0.00306 0.71004 476. RY*( 2) C 24 0.00188 0.81889 477. RY*( 3) C 24 0.00053 0.92795 478. RY*( 4) C 24 0.00022 1.50534 479. RY*( 5) C 24 0.00016 1.39779 480. RY*( 6) C 24 0.00016 1.56954 481. RY*( 7) C 24 0.00011 1.24597 482. RY*( 8) C 24 0.00008 2.07799 483. RY*( 9) C 24 0.00003 2.20988 484. RY*( 10) C 24 0.00003 2.04154 485. RY*( 11) C 24 0.00000 22.36537 486. RY*( 12) C 24 0.00000 3.43422 487. RY*( 13) C 24 0.00001 3.03288 488. RY*( 14) C 24 0.00000 3.33092 489. RY*( 15) C 24 0.00001 2.96386 490. RY*( 16) C 24 0.00000 3.39702 491. RY*( 17) C 24 0.00001 2.68397 492. RY*( 18) C 24 0.00000 3.45422 493. RY*( 1) H 25 0.00129 0.72509 494. RY*( 2) H 25 0.00017 1.99442 495. RY*( 3) H 25 0.00014 2.05892 496. RY*( 4) H 25 0.00011 2.10875 497. RY*( 5) H 25 0.00002 2.67125 498. RY*( 1) H 26 0.00178 0.69130 499. RY*( 2) H 26 0.00019 2.15413 500. RY*( 3) H 26 0.00013 1.96041 501. RY*( 4) H 26 0.00009 2.13880 502. RY*( 5) H 26 0.00003 2.72836 503. RY*( 1) H 27 0.00158 0.72882 504. RY*( 2) H 27 0.00020 2.09583 505. RY*( 3) H 27 0.00013 1.99849 506. RY*( 4) H 27 0.00011 1.98801 507. RY*( 5) H 27 0.00002 2.66232 508. RY*( 1) C 28 0.00289 0.70825 509. RY*( 2) C 28 0.00193 0.85563 510. RY*( 3) C 28 0.00079 0.90874 511. RY*( 4) C 28 0.00030 1.10131 512. RY*( 5) C 28 0.00026 1.12253 513. RY*( 6) C 28 0.00018 1.30412 514. RY*( 7) C 28 0.00015 2.06540 515. RY*( 8) C 28 0.00011 1.62676 516. RY*( 9) C 28 0.00007 2.94007 517. RY*( 10) C 28 0.00003 1.39427 518. RY*( 11) C 28 0.00001 2.86720 519. RY*( 12) C 28 0.00001 3.31732 520. RY*( 13) C 28 0.00000 22.54169 521. RY*( 14) C 28 0.00000 3.27838 522. RY*( 15) C 28 0.00001 3.21267 523. RY*( 16) C 28 0.00000 3.42199 524. RY*( 17) C 28 0.00000 3.46377 525. RY*( 18) C 28 0.00000 3.19272 526. RY*( 1) H 29 0.00182 0.66917 527. RY*( 2) H 29 0.00019 2.12737 528. RY*( 3) H 29 0.00012 1.93936 529. RY*( 4) H 29 0.00012 2.03209 530. RY*( 5) H 29 0.00002 2.67738 531. RY*( 1) H 30 0.00179 0.63072 532. RY*( 2) H 30 0.00019 2.15252 533. RY*( 3) H 30 0.00011 2.01535 534. RY*( 4) H 30 0.00011 2.16013 535. RY*( 5) H 30 0.00003 2.70950 536. RY*( 1) H 31 0.00169 1.06336 537. RY*( 2) H 31 0.00030 2.05793 538. RY*( 3) H 31 0.00014 1.98249 539. RY*( 4) H 31 0.00012 2.18026 540. RY*( 5) H 31 0.00005 2.60244 541. RY*( 1) C 32 0.00755 1.31868 542. RY*( 2) C 32 0.00512 0.97468 543. RY*( 3) C 32 0.00282 1.14881 544. RY*( 4) C 32 0.00139 1.30950 545. RY*( 5) C 32 0.00071 2.37606 546. RY*( 6) C 32 0.00062 1.88344 547. RY*( 7) C 32 0.00045 1.62729 548. RY*( 8) C 32 0.00042 1.81520 549. RY*( 9) C 32 0.00027 2.06265 550. RY*( 10) C 32 0.00018 3.33297 551. RY*( 11) C 32 0.00007 2.97441 552. RY*( 12) C 32 0.00006 3.17069 553. RY*( 13) C 32 0.00006 3.09256 554. RY*( 14) C 32 0.00003 3.42462 555. RY*( 15) C 32 0.00003 4.08122 556. RY*( 16) C 32 0.00002 4.07928 557. RY*( 17) C 32 0.00001 21.07404 558. RY*( 18) C 32 0.00001 2.98419 559. RY*( 1) C 33 0.00878 1.31574 560. RY*( 2) C 33 0.00605 0.85027 561. RY*( 3) C 33 0.00425 1.10508 562. RY*( 4) C 33 0.00197 1.18072 563. RY*( 5) C 33 0.00058 2.85226 564. RY*( 6) C 33 0.00043 2.91537 565. RY*( 7) C 33 0.00037 3.43764 566. RY*( 8) C 33 0.00027 2.46109 567. RY*( 9) C 33 0.00025 1.30930 568. RY*( 10) C 33 0.00014 3.13303 569. RY*( 11) C 33 0.00012 2.98720 570. RY*( 12) C 33 0.00009 2.20547 571. RY*( 13) C 33 0.00006 2.17931 572. RY*( 14) C 33 0.00006 3.46880 573. RY*( 15) C 33 0.00003 3.64196 574. RY*( 16) C 33 0.00001 2.99971 575. RY*( 17) C 33 0.00001 20.99300 576. RY*( 18) C 33 0.00001 3.52251 577. RY*( 1) C 34 0.00570 1.41984 578. RY*( 2) C 34 0.00194 1.31413 579. RY*( 3) C 34 0.00122 0.66086 580. RY*( 4) C 34 0.00078 1.57800 581. RY*( 5) C 34 0.00049 2.17257 582. RY*( 6) C 34 0.00045 2.18091 583. RY*( 7) C 34 0.00028 2.79799 584. RY*( 8) C 34 0.00018 2.56523 585. RY*( 9) C 34 0.00013 4.53411 586. RY*( 10) C 34 0.00009 1.15529 587. RY*( 11) C 34 0.00005 2.61267 588. RY*( 12) C 34 0.00002 2.59141 589. RY*( 13) C 34 0.00003 4.11916 590. RY*( 14) C 34 0.00001 3.62801 591. RY*( 15) C 34 0.00001 3.08593 592. RY*( 16) C 34 0.00001 2.77791 593. RY*( 17) C 34 0.00000 3.53192 594. RY*( 18) C 34 0.00001 17.99254 595. RY*( 1) H 35 0.00297 0.55812 596. RY*( 2) H 35 0.00030 2.27764 597. RY*( 3) H 35 0.00025 2.02858 598. RY*( 4) H 35 0.00007 2.56490 599. RY*( 5) H 35 0.00004 2.81492 600. RY*( 1) C 36 0.00550 1.47837 601. RY*( 2) C 36 0.00190 1.51930 602. RY*( 3) C 36 0.00123 0.53112 603. RY*( 4) C 36 0.00078 2.16133 604. RY*( 5) C 36 0.00047 2.42052 605. RY*( 6) C 36 0.00030 2.10080 606. RY*( 7) C 36 0.00018 3.27779 607. RY*( 8) C 36 0.00010 2.36337 608. RY*( 9) C 36 0.00006 3.18583 609. RY*( 10) C 36 0.00005 1.74985 610. RY*( 11) C 36 0.00002 2.05832 611. RY*( 12) C 36 0.00003 5.39698 612. RY*( 13) C 36 0.00003 2.64742 613. RY*( 14) C 36 0.00003 1.78326 614. RY*( 15) C 36 0.00000 16.40860 615. RY*( 16) C 36 0.00000 3.76543 616. RY*( 17) C 36 0.00000 3.25731 617. RY*( 18) C 36 0.00001 3.09142 618. RY*( 1) C 37 0.00563 1.41021 619. RY*( 2) C 37 0.00191 1.39554 620. RY*( 3) C 37 0.00124 0.61864 621. RY*( 4) C 37 0.00086 1.41014 622. RY*( 5) C 37 0.00045 2.18374 623. RY*( 6) C 37 0.00044 2.26184 624. RY*( 7) C 37 0.00028 3.05297 625. RY*( 8) C 37 0.00017 2.13867 626. RY*( 9) C 37 0.00014 4.42945 627. RY*( 10) C 37 0.00010 1.47101 628. RY*( 11) C 37 0.00004 2.75186 629. RY*( 12) C 37 0.00005 2.48557 630. RY*( 13) C 37 0.00001 3.00055 631. RY*( 14) C 37 0.00002 4.02627 632. RY*( 15) C 37 0.00002 4.54382 633. RY*( 16) C 37 0.00001 16.22307 634. RY*( 17) C 37 0.00000 3.46866 635. RY*( 18) C 37 0.00000 3.84470 636. RY*( 1) H 38 0.00308 0.54832 637. RY*( 2) H 38 0.00030 2.32881 638. RY*( 3) H 38 0.00027 1.93604 639. RY*( 4) H 38 0.00007 2.56779 640. RY*( 5) H 38 0.00003 2.80592 641. RY*( 1) C 39 0.00792 1.32149 642. RY*( 2) C 39 0.00490 1.01151 643. RY*( 3) C 39 0.00462 0.96626 644. RY*( 4) C 39 0.00243 1.09888 645. RY*( 5) C 39 0.00063 2.85759 646. RY*( 6) C 39 0.00053 2.67075 647. RY*( 7) C 39 0.00039 3.36033 648. RY*( 8) C 39 0.00030 1.50129 649. RY*( 9) C 39 0.00026 2.33080 650. RY*( 10) C 39 0.00015 3.26366 651. RY*( 11) C 39 0.00013 2.62226 652. RY*( 12) C 39 0.00010 2.92039 653. RY*( 13) C 39 0.00006 3.50600 654. RY*( 14) C 39 0.00004 2.24743 655. RY*( 15) C 39 0.00003 3.33266 656. RY*( 16) C 39 0.00001 2.95383 657. RY*( 17) C 39 0.00001 21.15806 658. RY*( 18) C 39 0.00001 3.47748 659. RY*( 1) C 40 0.00600 0.94410 660. RY*( 2) C 40 0.00243 0.99865 661. RY*( 3) C 40 0.00188 0.90250 662. RY*( 4) C 40 0.00066 2.78860 663. RY*( 5) C 40 0.00057 1.66559 664. RY*( 6) C 40 0.00040 2.70831 665. RY*( 7) C 40 0.00029 2.62905 666. RY*( 8) C 40 0.00026 1.76091 667. RY*( 9) C 40 0.00021 2.47778 668. RY*( 10) C 40 0.00017 1.95857 669. RY*( 11) C 40 0.00011 2.43356 670. RY*( 12) C 40 0.00009 2.73200 671. RY*( 13) C 40 0.00006 4.24275 672. RY*( 14) C 40 0.00004 2.96803 673. RY*( 15) C 40 0.00001 3.29163 674. RY*( 16) C 40 0.00002 4.37896 675. RY*( 17) C 40 0.00001 4.15729 676. RY*( 18) C 40 0.00000 18.83867 677. RY*( 1) H 41 0.00485 0.76180 678. RY*( 2) H 41 0.00038 2.47336 679. RY*( 3) H 41 0.00020 2.25298 680. RY*( 4) H 41 0.00012 2.40611 681. RY*( 5) H 41 0.00007 3.01604 682. RY*( 1) C 42 0.00300 0.74895 683. RY*( 2) C 42 0.00199 0.87235 684. RY*( 3) C 42 0.00079 0.94192 685. RY*( 4) C 42 0.00028 1.08968 686. RY*( 5) C 42 0.00022 1.24280 687. RY*( 6) C 42 0.00016 1.74319 688. RY*( 7) C 42 0.00013 1.51753 689. RY*( 8) C 42 0.00008 2.23203 690. RY*( 9) C 42 0.00005 2.40758 691. RY*( 10) C 42 0.00005 1.77411 692. RY*( 11) C 42 0.00003 2.32258 693. RY*( 12) C 42 0.00001 3.36398 694. RY*( 13) C 42 0.00001 3.23186 695. RY*( 14) C 42 0.00000 3.35751 696. RY*( 15) C 42 0.00001 3.10850 697. RY*( 16) C 42 0.00000 3.50854 698. RY*( 17) C 42 0.00000 22.54790 699. RY*( 18) C 42 0.00000 3.49260 700. RY*( 1) H 43 0.00287 0.81406 701. RY*( 2) H 43 0.00026 2.46825 702. RY*( 3) H 43 0.00015 2.05718 703. RY*( 4) H 43 0.00010 2.19795 704. RY*( 5) H 43 0.00005 2.70752 705. RY*( 1) H 44 0.00161 0.60728 706. RY*( 2) H 44 0.00023 2.07920 707. RY*( 3) H 44 0.00012 2.27028 708. RY*( 4) H 44 0.00012 2.01509 709. RY*( 5) H 44 0.00003 2.65859 710. RY*( 1) H 45 0.00161 0.71157 711. RY*( 2) H 45 0.00024 2.04201 712. RY*( 3) H 45 0.00017 2.14771 713. RY*( 4) H 45 0.00010 1.96841 714. RY*( 5) H 45 0.00002 2.68835 715. RY*( 1) C 46 0.00267 0.76209 716. RY*( 2) C 46 0.00206 0.81203 717. RY*( 3) C 46 0.00065 0.95682 718. RY*( 4) C 46 0.00022 1.30014 719. RY*( 5) C 46 0.00016 1.50371 720. RY*( 6) C 46 0.00013 1.88103 721. RY*( 7) C 46 0.00010 1.12272 722. RY*( 8) C 46 0.00005 2.11149 723. RY*( 9) C 46 0.00003 1.81522 724. RY*( 10) C 46 0.00001 3.42055 725. RY*( 11) C 46 0.00001 3.00469 726. RY*( 12) C 46 0.00001 2.94076 727. RY*( 13) C 46 0.00000 22.23579 728. RY*( 14) C 46 0.00001 3.06550 729. RY*( 15) C 46 0.00001 1.98995 730. RY*( 16) C 46 0.00000 3.39955 731. RY*( 17) C 46 0.00000 3.57322 732. RY*( 18) C 46 0.00000 3.27394 733. RY*( 1) H 47 0.00195 0.62751 734. RY*( 2) H 47 0.00026 1.98504 735. RY*( 3) H 47 0.00013 2.11934 736. RY*( 4) H 47 0.00011 2.04305 737. RY*( 5) H 47 0.00002 2.64056 738. RY*( 1) H 48 0.00176 0.52984 739. RY*( 2) H 48 0.00023 2.04941 740. RY*( 3) H 48 0.00013 2.06168 741. RY*( 4) H 48 0.00009 2.09889 742. RY*( 5) H 48 0.00002 2.68233 743. RY*( 1) H 49 0.00223 0.63182 744. RY*( 2) H 49 0.00025 2.26984 745. RY*( 3) H 49 0.00012 1.96316 746. RY*( 4) H 49 0.00008 2.10711 747. RY*( 5) H 49 0.00004 2.76653 748. RY*( 1) C 50 0.00584 0.97373 749. RY*( 2) C 50 0.00289 0.93232 750. RY*( 3) C 50 0.00167 1.01756 751. RY*( 4) C 50 0.00066 2.53245 752. RY*( 5) C 50 0.00059 1.66439 753. RY*( 6) C 50 0.00043 2.77299 754. RY*( 7) C 50 0.00027 2.72538 755. RY*( 8) C 50 0.00027 2.73459 756. RY*( 9) C 50 0.00021 1.85499 757. RY*( 10) C 50 0.00017 1.98190 758. RY*( 11) C 50 0.00014 2.55290 759. RY*( 12) C 50 0.00011 2.17850 760. RY*( 13) C 50 0.00006 4.52827 761. RY*( 14) C 50 0.00002 4.17395 762. RY*( 15) C 50 0.00002 3.43364 763. RY*( 16) C 50 0.00003 2.03777 764. RY*( 17) C 50 0.00000 20.76072 765. RY*( 18) C 50 0.00001 3.20127 766. RY*( 1) H 51 0.00539 0.78780 767. RY*( 2) H 51 0.00022 2.31244 768. RY*( 3) H 51 0.00020 2.58971 769. RY*( 4) H 51 0.00014 2.40827 770. RY*( 5) H 51 0.00008 3.00908 771. RY*( 1) C 52 0.00292 0.74160 772. RY*( 2) C 52 0.00232 0.81783 773. RY*( 3) C 52 0.00074 0.87449 774. RY*( 4) C 52 0.00026 1.33839 775. RY*( 5) C 52 0.00018 1.62321 776. RY*( 6) C 52 0.00013 1.81408 777. RY*( 7) C 52 0.00013 1.13770 778. RY*( 8) C 52 0.00008 1.94764 779. RY*( 9) C 52 0.00004 2.32177 780. RY*( 10) C 52 0.00004 1.62223 781. RY*( 11) C 52 0.00001 2.99221 782. RY*( 12) C 52 0.00001 3.23427 783. RY*( 13) C 52 0.00001 3.21493 784. RY*( 14) C 52 0.00000 3.46582 785. RY*( 15) C 52 0.00000 22.68583 786. RY*( 16) C 52 0.00000 3.59018 787. RY*( 17) C 52 0.00001 2.60234 788. RY*( 18) C 52 0.00000 3.39415 789. RY*( 1) H 53 0.00203 0.76677 790. RY*( 2) H 53 0.00025 2.40079 791. RY*( 3) H 53 0.00013 2.02076 792. RY*( 4) H 53 0.00011 2.30562 793. RY*( 5) H 53 0.00004 2.61972 794. RY*( 1) H 54 0.00169 0.56824 795. RY*( 2) H 54 0.00022 2.08485 796. RY*( 3) H 54 0.00013 1.99950 797. RY*( 4) H 54 0.00009 2.17689 798. RY*( 5) H 54 0.00003 2.70852 799. RY*( 1) H 55 0.00168 0.70702 800. RY*( 2) H 55 0.00023 1.98469 801. RY*( 3) H 55 0.00014 2.17945 802. RY*( 4) H 55 0.00012 1.98774 803. RY*( 5) H 55 0.00002 2.65620 804. RY*( 1) C 56 0.00275 0.72095 805. RY*( 2) C 56 0.00201 0.76708 806. RY*( 3) C 56 0.00085 0.94829 807. RY*( 4) C 56 0.00028 0.97838 808. RY*( 5) C 56 0.00023 1.27700 809. RY*( 6) C 56 0.00015 1.40277 810. RY*( 7) C 56 0.00013 2.06924 811. RY*( 8) C 56 0.00009 1.95816 812. RY*( 9) C 56 0.00007 1.92644 813. RY*( 10) C 56 0.00004 1.92871 814. RY*( 11) C 56 0.00003 3.03355 815. RY*( 12) C 56 0.00000 3.37848 816. RY*( 13) C 56 0.00000 22.42421 817. RY*( 14) C 56 0.00001 3.30225 818. RY*( 15) C 56 0.00000 3.38079 819. RY*( 16) C 56 0.00000 3.51673 820. RY*( 17) C 56 0.00001 2.97493 821. RY*( 18) C 56 0.00001 3.20644 822. RY*( 1) H 57 0.00156 0.73379 823. RY*( 2) H 57 0.00021 2.13763 824. RY*( 3) H 57 0.00013 1.99032 825. RY*( 4) H 57 0.00012 1.97542 826. RY*( 5) H 57 0.00002 2.61849 827. RY*( 1) H 58 0.00179 0.55286 828. RY*( 2) H 58 0.00017 2.10382 829. RY*( 3) H 58 0.00013 2.06966 830. RY*( 4) H 58 0.00011 2.09679 831. RY*( 5) H 58 0.00003 2.66996 832. RY*( 1) H 59 0.00108 0.91647 833. RY*( 2) H 59 0.00024 2.17278 834. RY*( 3) H 59 0.00015 1.96135 835. RY*( 4) H 59 0.00011 2.17413 836. RY*( 5) H 59 0.00005 2.61607 837. RY*( 1) C 60 0.00713 1.44809 838. RY*( 2) C 60 0.00299 1.06978 839. RY*( 3) C 60 0.00254 1.22873 840. RY*( 4) C 60 0.00116 1.52199 841. RY*( 5) C 60 0.00062 2.54119 842. RY*( 6) C 60 0.00054 2.00354 843. RY*( 7) C 60 0.00042 1.71024 844. RY*( 8) C 60 0.00034 2.00885 845. RY*( 9) C 60 0.00028 2.56357 846. RY*( 10) C 60 0.00015 2.73909 847. RY*( 11) C 60 0.00008 2.84733 848. RY*( 12) C 60 0.00006 2.90738 849. RY*( 13) C 60 0.00004 3.33795 850. RY*( 14) C 60 0.00004 3.51162 851. RY*( 15) C 60 0.00004 3.34288 852. RY*( 16) C 60 0.00002 3.82054 853. RY*( 17) C 60 0.00001 21.37673 854. RY*( 18) C 60 0.00001 3.14715 855. RY*( 1) C 61 0.00757 1.33414 856. RY*( 2) C 61 0.00484 1.02499 857. RY*( 3) C 61 0.00381 1.05008 858. RY*( 4) C 61 0.00191 1.13459 859. RY*( 5) C 61 0.00065 2.78673 860. RY*( 6) C 61 0.00047 2.64752 861. RY*( 7) C 61 0.00043 3.56682 862. RY*( 8) C 61 0.00028 1.61602 863. RY*( 9) C 61 0.00025 2.35715 864. RY*( 10) C 61 0.00013 2.98563 865. RY*( 11) C 61 0.00010 3.08968 866. RY*( 12) C 61 0.00009 2.31222 867. RY*( 13) C 61 0.00006 3.72777 868. RY*( 14) C 61 0.00003 3.48383 869. RY*( 15) C 61 0.00004 2.26907 870. RY*( 16) C 61 0.00001 2.98308 871. RY*( 17) C 61 0.00001 20.77443 872. RY*( 18) C 61 0.00001 3.59607 873. RY*( 1) C 62 0.00542 1.43248 874. RY*( 2) C 62 0.00188 1.33086 875. RY*( 3) C 62 0.00102 0.70660 876. RY*( 4) C 62 0.00071 1.59396 877. RY*( 5) C 62 0.00046 2.24948 878. RY*( 6) C 62 0.00047 2.10640 879. RY*( 7) C 62 0.00028 2.82946 880. RY*( 8) C 62 0.00016 2.57090 881. RY*( 9) C 62 0.00013 4.59084 882. RY*( 10) C 62 0.00007 1.22576 883. RY*( 11) C 62 0.00003 3.93709 884. RY*( 12) C 62 0.00003 2.86671 885. RY*( 13) C 62 0.00003 2.41518 886. RY*( 14) C 62 0.00000 3.50382 887. RY*( 15) C 62 0.00001 2.86137 888. RY*( 16) C 62 0.00000 3.10170 889. RY*( 17) C 62 0.00000 3.24565 890. RY*( 18) C 62 0.00001 18.27837 891. RY*( 1) H 63 0.00300 0.55038 892. RY*( 2) H 63 0.00029 2.13560 893. RY*( 3) H 63 0.00027 2.17406 894. RY*( 4) H 63 0.00007 2.57254 895. RY*( 5) H 63 0.00004 2.80079 896. RY*( 1) C 64 0.00548 1.47667 897. RY*( 2) C 64 0.00189 1.51402 898. RY*( 3) C 64 0.00114 0.52221 899. RY*( 4) C 64 0.00072 2.37876 900. RY*( 5) C 64 0.00045 2.54295 901. RY*( 6) C 64 0.00023 2.35856 902. RY*( 7) C 64 0.00018 3.28091 903. RY*( 8) C 64 0.00008 1.92630 904. RY*( 9) C 64 0.00006 3.34211 905. RY*( 10) C 64 0.00003 1.52785 906. RY*( 11) C 64 0.00003 3.41742 907. RY*( 12) C 64 0.00003 2.69647 908. RY*( 13) C 64 0.00001 3.38732 909. RY*( 14) C 64 0.00000 3.11687 910. RY*( 15) C 64 0.00000 17.29530 911. RY*( 16) C 64 0.00001 2.74818 912. RY*( 17) C 64 0.00000 3.11973 913. RY*( 18) C 64 0.00001 2.64067 914. RY*( 1) C 65 0.00544 1.43466 915. RY*( 2) C 65 0.00188 1.39181 916. RY*( 3) C 65 0.00110 0.54744 917. RY*( 4) C 65 0.00075 1.74329 918. RY*( 5) C 65 0.00048 2.27688 919. RY*( 6) C 65 0.00043 1.98212 920. RY*( 7) C 65 0.00026 2.90858 921. RY*( 8) C 65 0.00016 2.75737 922. RY*( 9) C 65 0.00013 4.37602 923. RY*( 10) C 65 0.00007 1.37109 924. RY*( 11) C 65 0.00003 2.43297 925. RY*( 12) C 65 0.00003 2.78548 926. RY*( 13) C 65 0.00003 4.00703 927. RY*( 14) C 65 0.00000 3.38312 928. RY*( 15) C 65 0.00000 4.16690 929. RY*( 16) C 65 0.00001 2.66474 930. RY*( 17) C 65 0.00001 17.01830 931. RY*( 18) C 65 0.00000 3.35691 932. RY*( 1) H 66 0.00298 0.55355 933. RY*( 2) H 66 0.00026 2.33072 934. RY*( 3) H 66 0.00027 1.92395 935. RY*( 4) H 66 0.00007 2.57794 936. RY*( 5) H 66 0.00004 2.79366 937. RY*( 1) C 67 0.00703 1.38178 938. RY*( 2) C 67 0.00439 1.17872 939. RY*( 3) C 67 0.00408 0.93803 940. RY*( 4) C 67 0.00197 1.09745 941. RY*( 5) C 67 0.00070 2.81483 942. RY*( 6) C 67 0.00052 2.60033 943. RY*( 7) C 67 0.00043 3.40744 944. RY*( 8) C 67 0.00030 1.53211 945. RY*( 9) C 67 0.00024 2.61278 946. RY*( 10) C 67 0.00012 2.73202 947. RY*( 11) C 67 0.00012 2.73720 948. RY*( 12) C 67 0.00007 2.74173 949. RY*( 13) C 67 0.00006 2.82120 950. RY*( 14) C 67 0.00004 3.39624 951. RY*( 15) C 67 0.00003 3.68821 952. RY*( 16) C 67 0.00001 20.54290 953. RY*( 17) C 67 0.00001 3.52878 954. RY*( 18) C 67 0.00001 2.94954 955. RY*( 1) C 68 0.00612 0.95942 956. RY*( 2) C 68 0.00226 1.04735 957. RY*( 3) C 68 0.00174 0.92984 958. RY*( 4) C 68 0.00067 2.69516 959. RY*( 5) C 68 0.00055 1.75823 960. RY*( 6) C 68 0.00041 3.12958 961. RY*( 7) C 68 0.00027 2.56086 962. RY*( 8) C 68 0.00023 2.71026 963. RY*( 9) C 68 0.00021 1.99622 964. RY*( 10) C 68 0.00016 1.68697 965. RY*( 11) C 68 0.00013 2.46109 966. RY*( 12) C 68 0.00011 2.10928 967. RY*( 13) C 68 0.00005 3.45624 968. RY*( 14) C 68 0.00005 3.12964 969. RY*( 15) C 68 0.00001 3.21184 970. RY*( 16) C 68 0.00001 3.46761 971. RY*( 17) C 68 0.00002 4.34255 972. RY*( 18) C 68 0.00000 20.37080 973. RY*( 1) H 69 0.00901 0.85521 974. RY*( 2) H 69 0.00029 2.52666 975. RY*( 3) H 69 0.00020 2.28350 976. RY*( 4) H 69 0.00016 2.45186 977. RY*( 5) H 69 0.00008 3.02718 978. RY*( 1) C 70 0.00288 0.74652 979. RY*( 2) C 70 0.00197 0.83235 980. RY*( 3) C 70 0.00058 0.91427 981. RY*( 4) C 70 0.00027 1.35330 982. RY*( 5) C 70 0.00018 1.42920 983. RY*( 6) C 70 0.00015 1.82129 984. RY*( 7) C 70 0.00011 1.27478 985. RY*( 8) C 70 0.00007 2.04576 986. RY*( 9) C 70 0.00003 2.11808 987. RY*( 10) C 70 0.00002 1.65389 988. RY*( 11) C 70 0.00001 3.10255 989. RY*( 12) C 70 0.00001 2.96348 990. RY*( 13) C 70 0.00001 3.50083 991. RY*( 14) C 70 0.00000 3.51785 992. RY*( 15) C 70 0.00001 3.14942 993. RY*( 16) C 70 0.00000 22.36555 994. RY*( 17) C 70 0.00000 3.24716 995. RY*( 18) C 70 0.00000 3.32522 996. RY*( 1) H 71 0.00208 0.66448 997. RY*( 2) H 71 0.00021 2.33896 998. RY*( 3) H 71 0.00011 2.11330 999. RY*( 4) H 71 0.00010 2.18252 1000. RY*( 5) H 71 0.00004 2.63546 1001. RY*( 1) H 72 0.00174 0.56831 1002. RY*( 2) H 72 0.00022 2.07647 1003. RY*( 3) H 72 0.00012 1.95899 1004. RY*( 4) H 72 0.00009 2.20012 1005. RY*( 5) H 72 0.00002 2.69439 1006. RY*( 1) H 73 0.00165 0.73163 1007. RY*( 2) H 73 0.00023 1.99442 1008. RY*( 3) H 73 0.00015 2.18237 1009. RY*( 4) H 73 0.00011 1.98972 1010. RY*( 5) H 73 0.00002 2.64537 1011. RY*( 1) C 74 0.00294 0.71107 1012. RY*( 2) C 74 0.00183 0.79288 1013. RY*( 3) C 74 0.00061 0.90202 1014. RY*( 4) C 74 0.00023 1.34962 1015. RY*( 5) C 74 0.00015 1.95774 1016. RY*( 6) C 74 0.00012 1.32445 1017. RY*( 7) C 74 0.00009 1.42566 1018. RY*( 8) C 74 0.00006 2.34352 1019. RY*( 9) C 74 0.00002 2.56689 1020. RY*( 10) C 74 0.00002 1.46117 1021. RY*( 11) C 74 0.00000 2.93099 1022. RY*( 12) C 74 0.00000 3.01295 1023. RY*( 13) C 74 0.00000 3.01032 1024. RY*( 14) C 74 0.00000 3.40763 1025. RY*( 15) C 74 0.00000 22.22485 1026. RY*( 16) C 74 0.00000 3.32055 1027. RY*( 17) C 74 0.00000 3.16710 1028. RY*( 18) C 74 0.00000 3.17649 1029. RY*( 1) H 75 0.00170 0.70677 1030. RY*( 2) H 75 0.00018 2.12019 1031. RY*( 3) H 75 0.00012 1.94946 1032. RY*( 4) H 75 0.00011 2.03207 1033. RY*( 5) H 75 0.00002 2.63363 1034. RY*( 1) H 76 0.00172 0.61452 1035. RY*( 2) H 76 0.00015 2.07336 1036. RY*( 3) H 76 0.00012 2.14582 1037. RY*( 4) H 76 0.00010 1.99208 1038. RY*( 5) H 76 0.00002 2.64803 1039. RY*( 1) H 77 0.00153 0.62245 1040. RY*( 2) H 77 0.00016 2.07999 1041. RY*( 3) H 77 0.00014 1.95815 1042. RY*( 4) H 77 0.00010 2.12523 1043. RY*( 5) H 77 0.00002 2.65493 1044. RY*( 1) C 78 0.00533 0.96220 1045. RY*( 2) C 78 0.00211 1.07763 1046. RY*( 3) C 78 0.00168 1.03426 1047. RY*( 4) C 78 0.00070 1.73965 1048. RY*( 5) C 78 0.00060 2.39497 1049. RY*( 6) C 78 0.00042 2.93267 1050. RY*( 7) C 78 0.00029 2.44575 1051. RY*( 8) C 78 0.00025 3.14092 1052. RY*( 9) C 78 0.00020 2.08392 1053. RY*( 10) C 78 0.00020 1.70003 1054. RY*( 11) C 78 0.00016 1.73117 1055. RY*( 12) C 78 0.00011 2.33312 1056. RY*( 13) C 78 0.00007 4.22517 1057. RY*( 14) C 78 0.00004 2.47318 1058. RY*( 15) C 78 0.00002 4.11143 1059. RY*( 16) C 78 0.00002 3.82977 1060. RY*( 17) C 78 0.00002 3.12015 1061. RY*( 18) C 78 0.00000 20.46685 1062. RY*( 1) H 79 0.00690 0.74711 1063. RY*( 2) H 79 0.00028 2.50128 1064. RY*( 3) H 79 0.00020 2.33255 1065. RY*( 4) H 79 0.00014 2.39019 1066. RY*( 5) H 79 0.00007 2.98718 1067. RY*( 1) C 80 0.00306 0.71003 1068. RY*( 2) C 80 0.00188 0.81889 1069. RY*( 3) C 80 0.00053 0.92791 1070. RY*( 4) C 80 0.00022 1.50529 1071. RY*( 5) C 80 0.00016 1.39787 1072. RY*( 6) C 80 0.00016 1.56929 1073. RY*( 7) C 80 0.00011 1.24594 1074. RY*( 8) C 80 0.00008 2.07818 1075. RY*( 9) C 80 0.00003 2.20982 1076. RY*( 10) C 80 0.00003 2.04169 1077. RY*( 11) C 80 0.00000 22.36547 1078. RY*( 12) C 80 0.00000 3.43422 1079. RY*( 13) C 80 0.00001 3.03273 1080. RY*( 14) C 80 0.00000 3.33089 1081. RY*( 15) C 80 0.00001 2.96393 1082. RY*( 16) C 80 0.00000 3.39700 1083. RY*( 17) C 80 0.00001 2.68396 1084. RY*( 18) C 80 0.00000 3.45422 1085. RY*( 1) H 81 0.00129 0.72513 1086. RY*( 2) H 81 0.00017 1.99441 1087. RY*( 3) H 81 0.00014 2.05891 1088. RY*( 4) H 81 0.00011 2.10876 1089. RY*( 5) H 81 0.00002 2.67121 1090. RY*( 1) H 82 0.00178 0.69125 1091. RY*( 2) H 82 0.00019 2.15412 1092. RY*( 3) H 82 0.00013 1.96041 1093. RY*( 4) H 82 0.00009 2.13883 1094. RY*( 5) H 82 0.00003 2.72838 1095. RY*( 1) H 83 0.00158 0.72884 1096. RY*( 2) H 83 0.00020 2.09585 1097. RY*( 3) H 83 0.00013 1.99846 1098. RY*( 4) H 83 0.00011 1.98803 1099. RY*( 5) H 83 0.00002 2.66230 1100. RY*( 1) C 84 0.00289 0.70825 1101. RY*( 2) C 84 0.00193 0.85565 1102. RY*( 3) C 84 0.00079 0.90870 1103. RY*( 4) C 84 0.00030 1.10116 1104. RY*( 5) C 84 0.00026 1.12270 1105. RY*( 6) C 84 0.00018 1.30395 1106. RY*( 7) C 84 0.00015 2.06566 1107. RY*( 8) C 84 0.00011 1.62677 1108. RY*( 9) C 84 0.00007 2.94011 1109. RY*( 10) C 84 0.00003 1.39423 1110. RY*( 11) C 84 0.00001 2.86723 1111. RY*( 12) C 84 0.00001 3.31728 1112. RY*( 13) C 84 0.00000 22.54163 1113. RY*( 14) C 84 0.00000 3.27834 1114. RY*( 15) C 84 0.00001 3.21266 1115. RY*( 16) C 84 0.00000 3.42200 1116. RY*( 17) C 84 0.00000 3.46377 1117. RY*( 18) C 84 0.00000 3.19279 1118. RY*( 1) H 85 0.00182 0.66919 1119. RY*( 2) H 85 0.00019 2.12737 1120. RY*( 3) H 85 0.00012 1.93936 1121. RY*( 4) H 85 0.00012 2.03209 1122. RY*( 5) H 85 0.00002 2.67737 1123. RY*( 1) H 86 0.00179 0.63070 1124. RY*( 2) H 86 0.00019 2.15253 1125. RY*( 3) H 86 0.00011 2.01535 1126. RY*( 4) H 86 0.00011 2.16013 1127. RY*( 5) H 86 0.00003 2.70951 1128. RY*( 1) H 87 0.00169 1.06335 1129. RY*( 2) H 87 0.00030 2.05792 1130. RY*( 3) H 87 0.00014 1.98249 1131. RY*( 4) H 87 0.00012 2.18032 1132. RY*( 5) H 87 0.00005 2.60242 1133. RY*( 1) C 88 0.00755 1.31865 1134. RY*( 2) C 88 0.00512 0.97468 1135. RY*( 3) C 88 0.00282 1.14884 1136. RY*( 4) C 88 0.00139 1.30950 1137. RY*( 5) C 88 0.00071 2.37616 1138. RY*( 6) C 88 0.00062 1.88330 1139. RY*( 7) C 88 0.00045 1.62657 1140. RY*( 8) C 88 0.00042 1.81585 1141. RY*( 9) C 88 0.00027 2.06266 1142. RY*( 10) C 88 0.00018 3.33297 1143. RY*( 11) C 88 0.00007 2.97415 1144. RY*( 12) C 88 0.00006 3.17078 1145. RY*( 13) C 88 0.00006 3.09266 1146. RY*( 14) C 88 0.00003 3.42478 1147. RY*( 15) C 88 0.00003 4.08123 1148. RY*( 16) C 88 0.00002 4.07936 1149. RY*( 17) C 88 0.00001 21.07400 1150. RY*( 18) C 88 0.00001 2.98420 1151. RY*( 1) C 89 0.00878 1.31570 1152. RY*( 2) C 89 0.00605 0.85032 1153. RY*( 3) C 89 0.00425 1.10504 1154. RY*( 4) C 89 0.00197 1.18070 1155. RY*( 5) C 89 0.00058 2.85221 1156. RY*( 6) C 89 0.00043 2.91549 1157. RY*( 7) C 89 0.00037 3.43758 1158. RY*( 8) C 89 0.00027 2.46114 1159. RY*( 9) C 89 0.00025 1.30927 1160. RY*( 10) C 89 0.00014 3.13290 1161. RY*( 11) C 89 0.00012 2.98721 1162. RY*( 12) C 89 0.00009 2.20547 1163. RY*( 13) C 89 0.00006 2.17920 1164. RY*( 14) C 89 0.00006 3.46876 1165. RY*( 15) C 89 0.00003 3.64200 1166. RY*( 16) C 89 0.00001 2.99971 1167. RY*( 17) C 89 0.00001 20.99320 1168. RY*( 18) C 89 0.00001 3.52247 1169. RY*( 1) C 90 0.00570 1.41982 1170. RY*( 2) C 90 0.00194 1.31405 1171. RY*( 3) C 90 0.00122 0.66092 1172. RY*( 4) C 90 0.00078 1.57796 1173. RY*( 5) C 90 0.00049 2.17265 1174. RY*( 6) C 90 0.00045 2.18080 1175. RY*( 7) C 90 0.00028 2.79788 1176. RY*( 8) C 90 0.00018 2.56517 1177. RY*( 9) C 90 0.00013 4.53407 1178. RY*( 10) C 90 0.00009 1.15544 1179. RY*( 11) C 90 0.00005 2.61268 1180. RY*( 12) C 90 0.00002 2.59144 1181. RY*( 13) C 90 0.00003 4.11917 1182. RY*( 14) C 90 0.00001 3.62813 1183. RY*( 15) C 90 0.00001 3.08592 1184. RY*( 16) C 90 0.00001 2.77789 1185. RY*( 17) C 90 0.00000 3.53189 1186. RY*( 18) C 90 0.00001 17.99264 1187. RY*( 1) H 91 0.00297 0.55812 1188. RY*( 2) H 91 0.00030 2.27762 1189. RY*( 3) H 91 0.00025 2.02862 1190. RY*( 4) H 91 0.00007 2.56489 1191. RY*( 5) H 91 0.00004 2.81493 1192. RY*( 1) C 92 0.00550 1.47835 1193. RY*( 2) C 92 0.00190 1.51926 1194. RY*( 3) C 92 0.00123 0.53115 1195. RY*( 4) C 92 0.00078 2.16120 1196. RY*( 5) C 92 0.00047 2.42047 1197. RY*( 6) C 92 0.00030 2.10079 1198. RY*( 7) C 92 0.00018 3.27780 1199. RY*( 8) C 92 0.00010 2.36345 1200. RY*( 9) C 92 0.00006 3.18580 1201. RY*( 10) C 92 0.00005 1.75000 1202. RY*( 11) C 92 0.00002 2.05825 1203. RY*( 12) C 92 0.00003 5.39725 1204. RY*( 13) C 92 0.00003 2.64743 1205. RY*( 14) C 92 0.00003 1.78325 1206. RY*( 15) C 92 0.00000 16.40830 1207. RY*( 16) C 92 0.00000 3.76544 1208. RY*( 17) C 92 0.00000 3.25733 1209. RY*( 18) C 92 0.00001 3.09148 1210. RY*( 1) C 93 0.00563 1.41019 1211. RY*( 2) C 93 0.00191 1.39556 1212. RY*( 3) C 93 0.00124 0.61860 1213. RY*( 4) C 93 0.00086 1.41005 1214. RY*( 5) C 93 0.00045 2.18378 1215. RY*( 6) C 93 0.00044 2.26189 1216. RY*( 7) C 93 0.00028 3.05299 1217. RY*( 8) C 93 0.00017 2.13844 1218. RY*( 9) C 93 0.00014 4.42932 1219. RY*( 10) C 93 0.00010 1.47123 1220. RY*( 11) C 93 0.00004 2.75203 1221. RY*( 12) C 93 0.00005 2.48542 1222. RY*( 13) C 93 0.00001 3.00058 1223. RY*( 14) C 93 0.00002 4.02590 1224. RY*( 15) C 93 0.00002 4.54456 1225. RY*( 16) C 93 0.00001 16.22327 1226. RY*( 17) C 93 0.00000 3.46865 1227. RY*( 18) C 93 0.00000 3.84438 1228. RY*( 1) H 94 0.00308 0.54833 1229. RY*( 2) H 94 0.00030 2.32878 1230. RY*( 3) H 94 0.00027 1.93608 1231. RY*( 4) H 94 0.00007 2.56779 1232. RY*( 5) H 94 0.00003 2.80593 1233. RY*( 1) C 95 0.00792 1.32149 1234. RY*( 2) C 95 0.00490 1.01190 1235. RY*( 3) C 95 0.00462 0.96589 1236. RY*( 4) C 95 0.00243 1.09892 1237. RY*( 5) C 95 0.00063 2.85758 1238. RY*( 6) C 95 0.00053 2.67060 1239. RY*( 7) C 95 0.00039 3.36023 1240. RY*( 8) C 95 0.00030 1.50116 1241. RY*( 9) C 95 0.00026 2.33096 1242. RY*( 10) C 95 0.00015 3.26359 1243. RY*( 11) C 95 0.00013 2.62223 1244. RY*( 12) C 95 0.00010 2.92027 1245. RY*( 13) C 95 0.00006 3.50602 1246. RY*( 14) C 95 0.00004 2.24745 1247. RY*( 15) C 95 0.00003 3.33264 1248. RY*( 16) C 95 0.00001 2.95386 1249. RY*( 17) C 95 0.00001 21.15845 1250. RY*( 18) C 95 0.00001 3.47751 1251. RY*( 1) C 96 0.00600 0.94410 1252. RY*( 2) C 96 0.00243 0.99864 1253. RY*( 3) C 96 0.00188 0.90247 1254. RY*( 4) C 96 0.00066 2.78865 1255. RY*( 5) C 96 0.00057 1.66548 1256. RY*( 6) C 96 0.00040 2.70847 1257. RY*( 7) C 96 0.00029 2.62880 1258. RY*( 8) C 96 0.00026 1.76104 1259. RY*( 9) C 96 0.00021 2.47789 1260. RY*( 10) C 96 0.00017 1.95838 1261. RY*( 11) C 96 0.00011 2.43358 1262. RY*( 12) C 96 0.00009 2.73198 1263. RY*( 13) C 96 0.00006 4.24284 1264. RY*( 14) C 96 0.00004 2.96831 1265. RY*( 15) C 96 0.00001 3.29158 1266. RY*( 16) C 96 0.00002 4.37863 1267. RY*( 17) C 96 0.00001 4.15789 1268. RY*( 18) C 96 0.00000 18.83814 1269. RY*( 1) H 97 0.00485 0.76174 1270. RY*( 2) H 97 0.00038 2.47330 1271. RY*( 3) H 97 0.00020 2.25297 1272. RY*( 4) H 97 0.00012 2.40613 1273. RY*( 5) H 97 0.00007 3.01606 1274. RY*( 1) C 98 0.00300 0.74894 1275. RY*( 2) C 98 0.00199 0.87233 1276. RY*( 3) C 98 0.00079 0.94192 1277. RY*( 4) C 98 0.00028 1.08970 1278. RY*( 5) C 98 0.00022 1.24282 1279. RY*( 6) C 98 0.00016 1.74328 1280. RY*( 7) C 98 0.00013 1.51739 1281. RY*( 8) C 98 0.00008 2.23227 1282. RY*( 9) C 98 0.00005 2.43420 1283. RY*( 10) C 98 0.00005 1.74741 1284. RY*( 11) C 98 0.00003 2.32224 1285. RY*( 12) C 98 0.00001 3.37691 1286. RY*( 13) C 98 0.00001 3.22594 1287. RY*( 14) C 98 0.00000 3.35641 1288. RY*( 15) C 98 0.00001 3.11226 1289. RY*( 16) C 98 0.00000 3.50362 1290. RY*( 17) C 98 0.00000 22.54711 1291. RY*( 18) C 98 0.00000 3.48861 1292. RY*( 1) H 99 0.00287 0.81399 1293. RY*( 2) H 99 0.00026 2.46817 1294. RY*( 3) H 99 0.00015 2.05717 1295. RY*( 4) H 99 0.00010 2.19793 1296. RY*( 5) H 99 0.00005 2.70755 1297. RY*( 1) H 100 0.00161 0.60721 1298. RY*( 2) H 100 0.00023 2.07919 1299. RY*( 3) H 100 0.00012 2.27024 1300. RY*( 4) H 100 0.00012 2.01508 1301. RY*( 5) H 100 0.00003 2.65862 1302. RY*( 1) H 101 0.00161 0.71156 1303. RY*( 2) H 101 0.00024 2.04198 1304. RY*( 3) H 101 0.00017 2.14771 1305. RY*( 4) H 101 0.00010 1.96844 1306. RY*( 5) H 101 0.00002 2.68834 1307. RY*( 1) C 102 0.00267 0.76209 1308. RY*( 2) C 102 0.00206 0.81202 1309. RY*( 3) C 102 0.00065 0.95682 1310. RY*( 4) C 102 0.00022 1.30004 1311. RY*( 5) C 102 0.00016 1.50398 1312. RY*( 6) C 102 0.00013 1.88095 1313. RY*( 7) C 102 0.00010 1.12265 1314. RY*( 8) C 102 0.00005 2.11149 1315. RY*( 9) C 102 0.00003 1.81478 1316. RY*( 10) C 102 0.00001 3.42047 1317. RY*( 11) C 102 0.00001 3.00527 1318. RY*( 12) C 102 0.00001 2.94068 1319. RY*( 13) C 102 0.00000 22.23552 1320. RY*( 14) C 102 0.00001 3.06572 1321. RY*( 15) C 102 0.00001 1.99006 1322. RY*( 16) C 102 0.00000 3.39960 1323. RY*( 17) C 102 0.00000 3.57316 1324. RY*( 18) C 102 0.00000 3.27394 1325. RY*( 1) H 103 0.00195 0.62751 1326. RY*( 2) H 103 0.00026 1.98504 1327. RY*( 3) H 103 0.00013 2.11936 1328. RY*( 4) H 103 0.00011 2.04303 1329. RY*( 5) H 103 0.00002 2.64054 1330. RY*( 1) H 104 0.00176 0.52985 1331. RY*( 2) H 104 0.00023 2.04941 1332. RY*( 3) H 104 0.00013 2.06169 1333. RY*( 4) H 104 0.00009 2.09888 1334. RY*( 5) H 104 0.00002 2.68231 1335. RY*( 1) H 105 0.00223 0.63185 1336. RY*( 2) H 105 0.00025 2.26986 1337. RY*( 3) H 105 0.00012 1.96312 1338. RY*( 4) H 105 0.00008 2.10717 1339. RY*( 5) H 105 0.00004 2.76648 1340. RY*( 1) C 106 0.00584 0.97374 1341. RY*( 2) C 106 0.00289 0.93227 1342. RY*( 3) C 106 0.00167 1.01756 1343. RY*( 4) C 106 0.00066 2.53256 1344. RY*( 5) C 106 0.00059 1.66423 1345. RY*( 6) C 106 0.00043 2.77302 1346. RY*( 7) C 106 0.00027 2.72525 1347. RY*( 8) C 106 0.00027 2.73462 1348. RY*( 9) C 106 0.00021 1.85528 1349. RY*( 10) C 106 0.00017 1.98206 1350. RY*( 11) C 106 0.00014 2.55266 1351. RY*( 12) C 106 0.00011 2.17855 1352. RY*( 13) C 106 0.00006 4.52828 1353. RY*( 14) C 106 0.00002 4.17391 1354. RY*( 15) C 106 0.00002 3.43361 1355. RY*( 16) C 106 0.00003 2.03773 1356. RY*( 17) C 106 0.00000 20.76080 1357. RY*( 18) C 106 0.00001 3.20125 1358. RY*( 1) H 107 0.00539 0.78784 1359. RY*( 2) H 107 0.00022 2.31237 1360. RY*( 3) H 107 0.00020 2.58976 1361. RY*( 4) H 107 0.00014 2.40827 1362. RY*( 5) H 107 0.00008 3.00913 1363. RY*( 1) C 108 0.00292 0.74160 1364. RY*( 2) C 108 0.00232 0.81784 1365. RY*( 3) C 108 0.00074 0.87448 1366. RY*( 4) C 108 0.00026 1.33833 1367. RY*( 5) C 108 0.00018 1.62325 1368. RY*( 6) C 108 0.00013 1.81446 1369. RY*( 7) C 108 0.00013 1.13767 1370. RY*( 8) C 108 0.00008 1.94738 1371. RY*( 9) C 108 0.00004 2.32183 1372. RY*( 10) C 108 0.00004 1.62222 1373. RY*( 11) C 108 0.00001 2.99214 1374. RY*( 12) C 108 0.00001 3.23431 1375. RY*( 13) C 108 0.00001 3.21496 1376. RY*( 14) C 108 0.00000 3.46581 1377. RY*( 15) C 108 0.00000 22.68582 1378. RY*( 16) C 108 0.00000 3.59019 1379. RY*( 17) C 108 0.00001 2.60228 1380. RY*( 18) C 108 0.00000 3.39413 1381. RY*( 1) H 109 0.00203 0.76678 1382. RY*( 2) H 109 0.00025 2.40082 1383. RY*( 3) H 109 0.00013 2.02074 1384. RY*( 4) H 109 0.00011 2.30560 1385. RY*( 5) H 109 0.00004 2.61974 1386. RY*( 1) H 110 0.00169 0.56825 1387. RY*( 2) H 110 0.00022 2.08485 1388. RY*( 3) H 110 0.00013 1.99951 1389. RY*( 4) H 110 0.00009 2.17689 1390. RY*( 5) H 110 0.00003 2.70852 1391. RY*( 1) H 111 0.00168 0.70701 1392. RY*( 2) H 111 0.00023 1.98470 1393. RY*( 3) H 111 0.00014 2.17946 1394. RY*( 4) H 111 0.00012 1.98774 1395. RY*( 5) H 111 0.00002 2.65620 1396. RY*( 1) C 112 0.00275 0.72095 1397. RY*( 2) C 112 0.00201 0.76709 1398. RY*( 3) C 112 0.00085 0.94830 1399. RY*( 4) C 112 0.00028 0.97831 1400. RY*( 5) C 112 0.00023 1.27705 1401. RY*( 6) C 112 0.00015 1.40252 1402. RY*( 7) C 112 0.00013 2.06952 1403. RY*( 8) C 112 0.00009 1.95798 1404. RY*( 9) C 112 0.00007 1.92609 1405. RY*( 10) C 112 0.00004 1.92905 1406. RY*( 11) C 112 0.00003 3.03361 1407. RY*( 12) C 112 0.00000 3.37850 1408. RY*( 13) C 112 0.00000 22.42417 1409. RY*( 14) C 112 0.00001 3.30234 1410. RY*( 15) C 112 0.00000 3.38076 1411. RY*( 16) C 112 0.00000 3.51673 1412. RY*( 17) C 112 0.00001 2.97508 1413. RY*( 18) C 112 0.00001 3.20637 1414. RY*( 1) H 113 0.00156 0.73382 1415. RY*( 2) H 113 0.00021 2.13762 1416. RY*( 3) H 113 0.00013 1.99032 1417. RY*( 4) H 113 0.00012 1.97542 1418. RY*( 5) H 113 0.00002 2.61848 1419. RY*( 1) H 114 0.00179 0.55287 1420. RY*( 2) H 114 0.00017 2.10384 1421. RY*( 3) H 114 0.00013 2.06969 1422. RY*( 4) H 114 0.00011 2.09678 1423. RY*( 5) H 114 0.00003 2.66995 1424. RY*( 1) H 115 0.00108 0.91648 1425. RY*( 2) H 115 0.00024 2.17279 1426. RY*( 3) H 115 0.00015 1.96136 1427. RY*( 4) H 115 0.00011 2.17414 1428. RY*( 5) H 115 0.00005 2.61607 1429. RY*( 1) H 116 0.00190 0.53634 1430. RY*( 2) H 116 0.00024 1.89611 1431. RY*( 3) H 116 0.00021 2.20686 1432. RY*( 4) H 116 0.00006 2.53125 1433. RY*( 5) H 116 0.00004 2.76432 1434. RY*( 1) H 117 0.00200 0.54846 1435. RY*( 2) H 117 0.00024 2.23640 1436. RY*( 3) H 117 0.00023 1.86312 1437. RY*( 4) H 117 0.00006 2.52888 1438. RY*( 5) H 117 0.00004 2.76683 1439. RY*( 1) H 118 0.00190 0.53633 1440. RY*( 2) H 118 0.00024 1.89605 1441. RY*( 3) H 118 0.00021 2.20691 1442. RY*( 4) H 118 0.00006 2.53125 1443. RY*( 5) H 118 0.00004 2.76432 1444. RY*( 1) H 119 0.00200 0.54846 1445. RY*( 2) H 119 0.00024 2.23639 1446. RY*( 3) H 119 0.00023 1.86312 1447. RY*( 4) H 119 0.00006 2.52888 1448. RY*( 5) H 119 0.00004 2.76683 1449. BD*( 1)Sn 1 - P 2 0.04365 0.13013 1450. BD*( 1)Sn 1 - P 3 0.04365 0.13013 1451. BD*( 1) P 2 - C 4 0.05574 0.19801 1452. BD*( 1) P 2 - C 32 0.04707 0.16197 1453. BD*( 1) P 3 - C 60 0.05574 0.19802 1454. BD*( 1) P 3 - C 88 0.04707 0.16197 1455. BD*( 1) C 4 - C 5 0.03287 0.51084 1456. BD*( 1) C 4 - C 11 0.03395 0.51250 1457. BD*( 2) C 4 - C 11 0.39825 0.01618 1464(v),1459(v),1521(r) 1480(v),1452(v),1479(v) 347(g),324(v),246(g) 1458. BD*( 1) C 5 - C 6 0.02825 0.52466 1459. BD*( 2) C 5 - C 6 0.34019 0.02244 1464(v),1457(v),283(g) 1470(v),1471(v) 1460. BD*( 1) C 5 - C 12 0.03524 0.37560 1461. BD*( 1) C 6 - H 7 0.01770 0.40085 1462. BD*( 1) C 6 - C 8 0.01660 0.53202 1463. BD*( 1) C 8 - C 9 0.01645 0.53061 1464. BD*( 2) C 8 - C 9 0.34529 0.01862 1457(v),1459(v),306(g) 324(g) 1465. BD*( 1) C 8 - H 116 0.01577 0.39563 1466. BD*( 1) C 9 - H 10 0.01742 0.39978 1467. BD*( 1) C 9 - C 11 0.02759 0.52211 1468. BD*( 1) C 11 - C 22 0.03542 0.37088 1469. BD*( 1) C 12 - H 13 0.02621 0.41132 1470. BD*( 1) C 12 - C 14 0.01862 0.33581 1471. BD*( 1) C 12 - C 18 0.01842 0.33170 1472. BD*( 1) C 14 - H 15 0.00700 0.39196 1473. BD*( 1) C 14 - H 16 0.00782 0.36856 1474. BD*( 1) C 14 - H 17 0.00976 0.36382 1475. BD*( 1) C 18 - H 19 0.00950 0.36566 1476. BD*( 1) C 18 - H 20 0.00714 0.36710 1477. BD*( 1) C 18 - H 21 0.00640 0.37444 1478. BD*( 1) C 22 - H 23 0.02604 0.39940 1479. BD*( 1) C 22 - C 24 0.01803 0.32788 1480. BD*( 1) C 22 - C 28 0.02022 0.32386 1481. BD*( 1) C 24 - H 25 0.00652 0.37367 1482. BD*( 1) C 24 - H 26 0.00696 0.37070 1483. BD*( 1) C 24 - H 27 0.01024 0.36287 1484. BD*( 1) C 28 - H 29 0.01134 0.36337 1485. BD*( 1) C 28 - H 30 0.00778 0.36269 1486. BD*( 1) C 28 - H 31 0.00773 0.38285 1487. BD*( 1) C 32 - C 33 0.03365 0.48769 1488. BD*( 1) C 32 - C 39 0.03910 0.48548 1489. BD*( 2) C 32 - C 39 0.43052 -0.00472 1553(r),1496(v),1491(v) 1511(v),1512(v),194(r) 643(g),620(v),1451(v) 1490. BD*( 1) C 33 - C 34 0.02860 0.51968 1491. BD*( 2) C 33 - C 34 0.31623 0.01506 1496(v),1489(v),579(g) 1503(v),1502(v) 1492. BD*( 1) C 33 - C 40 0.03526 0.36956 1493. BD*( 1) C 34 - H 35 0.01774 0.39733 1494. BD*( 1) C 34 - C 36 0.01686 0.52048 1495. BD*( 1) C 36 - C 37 0.01680 0.52777 1496. BD*( 2) C 36 - C 37 0.32736 0.01016 1491(v),1489(v),602(g) 620(g) 1497. BD*( 1) C 36 - H 119 0.01583 0.38873 1498. BD*( 1) C 37 - H 38 0.01801 0.39440 1499. BD*( 1) C 37 - C 39 0.02912 0.51030 1500. BD*( 1) C 39 - C 50 0.03580 0.36340 1501. BD*( 1) C 40 - H 41 0.02551 0.41511 1502. BD*( 1) C 40 - C 42 0.01742 0.33437 1503. BD*( 1) C 40 - C 46 0.01904 0.33001 1504. BD*( 1) C 42 - H 43 0.00735 0.39336 1505. BD*( 1) C 42 - H 44 0.00678 0.37099 1506. BD*( 1) C 42 - H 45 0.01101 0.36489 1507. BD*( 1) C 46 - H 47 0.00903 0.36220 1508. BD*( 1) C 46 - H 48 0.00746 0.36626 1509. BD*( 1) C 46 - H 49 0.00713 0.38341 1510. BD*( 1) C 50 - H 51 0.02305 0.41506 1511. BD*( 1) C 50 - C 52 0.02042 0.33037 1512. BD*( 1) C 50 - C 56 0.01773 0.32130 1513. BD*( 1) C 52 - H 53 0.00788 0.40277 1514. BD*( 1) C 52 - H 54 0.00733 0.36754 1515. BD*( 1) C 52 - H 55 0.00919 0.36156 1516. BD*( 1) C 56 - H 57 0.01060 0.36312 1517. BD*( 1) C 56 - H 58 0.00707 0.36319 1518. BD*( 1) C 56 - H 59 0.00930 0.38744 1519. BD*( 1) C 60 - C 61 0.03287 0.51085 1520. BD*( 1) C 60 - C 67 0.03395 0.51251 1521. BD*( 2) C 60 - C 67 0.39825 0.01618 1528(v),1523(v),1457(r) 1544(v),1454(v),1543(v) 939(g),916(v),838(g) 1522. BD*( 1) C 61 - C 62 0.02825 0.52466 1523. BD*( 2) C 61 - C 62 0.34019 0.02244 1528(v),1521(v),875(g) 1534(v),1535(v) 1524. BD*( 1) C 61 - C 68 0.03524 0.37560 1525. BD*( 1) C 62 - H 63 0.01770 0.40085 1526. BD*( 1) C 62 - C 64 0.01660 0.53202 1527. BD*( 1) C 64 - C 65 0.01645 0.53061 1528. BD*( 2) C 64 - C 65 0.34529 0.01862 1521(v),1523(v),898(g) 916(g) 1529. BD*( 1) C 64 - H 118 0.01577 0.39563 1530. BD*( 1) C 65 - H 66 0.01742 0.39978 1531. BD*( 1) C 65 - C 67 0.02759 0.52211 1532. BD*( 1) C 67 - C 78 0.03542 0.37088 1533. BD*( 1) C 68 - H 69 0.02621 0.41132 1534. BD*( 1) C 68 - C 70 0.01862 0.33581 1535. BD*( 1) C 68 - C 74 0.01842 0.33170 1536. BD*( 1) C 70 - H 71 0.00700 0.39197 1537. BD*( 1) C 70 - H 72 0.00782 0.36856 1538. BD*( 1) C 70 - H 73 0.00976 0.36382 1539. BD*( 1) C 74 - H 75 0.00950 0.36566 1540. BD*( 1) C 74 - H 76 0.00714 0.36710 1541. BD*( 1) C 74 - H 77 0.00640 0.37444 1542. BD*( 1) C 78 - H 79 0.02605 0.39939 1543. BD*( 1) C 78 - C 80 0.01803 0.32787 1544. BD*( 1) C 78 - C 84 0.02022 0.32386 1545. BD*( 1) C 80 - H 81 0.00652 0.37367 1546. BD*( 1) C 80 - H 82 0.00696 0.37070 1547. BD*( 1) C 80 - H 83 0.01024 0.36287 1548. BD*( 1) C 84 - H 85 0.01134 0.36337 1549. BD*( 1) C 84 - H 86 0.00778 0.36270 1550. BD*( 1) C 84 - H 87 0.00773 0.38285 1551. BD*( 1) C 88 - C 89 0.03365 0.48768 1552. BD*( 1) C 88 - C 95 0.03910 0.48547 1553. BD*( 2) C 88 - C 95 0.43052 -0.00473 1489(r),1560(v),1555(v) 1575(v),1576(v),194(r) 1235(g),1212(v),1453(v) 1554. BD*( 1) C 89 - C 90 0.02860 0.51968 1555. BD*( 2) C 89 - C 90 0.31623 0.01506 1560(v),1553(v),1171(g) 1567(v),1566(v) 1556. BD*( 1) C 89 - C 96 0.03526 0.36956 1557. BD*( 1) C 90 - H 91 0.01774 0.39733 1558. BD*( 1) C 90 - C 92 0.01686 0.52047 1559. BD*( 1) C 92 - C 93 0.01680 0.52777 1560. BD*( 2) C 92 - C 93 0.32736 0.01016 1555(v),1553(v),1194(g) 1212(g) 1561. BD*( 1) C 92 - H 117 0.01583 0.38873 1562. BD*( 1) C 93 - H 94 0.01801 0.39440 1563. BD*( 1) C 93 - C 95 0.02912 0.51029 1564. BD*( 1) C 95 - C 106 0.03580 0.36340 1565. BD*( 1) C 96 - H 97 0.02551 0.41511 1566. BD*( 1) C 96 - C 98 0.01742 0.33437 1567. BD*( 1) C 96 - C 102 0.01904 0.33001 1568. BD*( 1) C 98 - H 99 0.00735 0.39336 1569. BD*( 1) C 98 - H 100 0.00678 0.37099 1570. BD*( 1) C 98 - H 101 0.01101 0.36489 1571. BD*( 1) C 102 - H 103 0.00903 0.36220 1572. BD*( 1) C 102 - H 104 0.00746 0.36626 1573. BD*( 1) C 102 - H 105 0.00713 0.38342 1574. BD*( 1) C 106 - H 107 0.02305 0.41506 1575. BD*( 1) C 106 - C 108 0.02042 0.33037 1576. BD*( 1) C 106 - C 112 0.01773 0.32130 1577. BD*( 1) C 108 - H 109 0.00788 0.40277 1578. BD*( 1) C 108 - H 110 0.00733 0.36754 1579. BD*( 1) C 108 - H 111 0.00919 0.36156 1580. BD*( 1) C 112 - H 113 0.01060 0.36311 1581. BD*( 1) C 112 - H 114 0.00707 0.36319 1582. BD*( 1) C 112 - H 115 0.00930 0.38744 ------------------------------- Total Lewis 428.33281 ( 98.2415%) Valence non-Lewis 6.80943 ( 1.5618%) Rydberg non-Lewis 0.85776 ( 0.1967%) ------------------------------- Total unit 1 436.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 135 140 181 157 186 162 178 154 190 166 Sorting of NBOs: 145 169 182 158 187 163 175 151 184 160 Sorting of NBOs: 150 174 170 146 185 161 183 159 172 148 Sorting of NBOs: 180 156 192 168 179 155 173 149 189 165 Sorting of NBOs: 171 147 177 153 164 188 191 167 152 176 Sorting of NBOs: 141 136 143 138 142 137 144 139 111 47 Sorting of NBOs: 110 46 104 40 106 42 78 14 79 15 Sorting of NBOs: 115 51 39 103 72 8 74 10 71 7 Sorting of NBOs: 83 19 116 52 84 20 108 44 76 12 Sorting of NBOs: 96 32 95 31 128 64 118 54 127 63 Sorting of NBOs: 86 22 119 55 87 23 5 3 4 6 Sorting of NBOs: 113 49 114 50 109 45 81 17 82 18 Sorting of NBOs: 77 13 102 38 132 68 134 70 100 36 Sorting of NBOs: 99 35 101 37 133 69 97 33 122 58 Sorting of NBOs: 56 120 125 61 129 65 98 34 91 27 Sorting of NBOs: 123 59 131 67 124 60 26 90 24 88 Sorting of NBOs: 92 28 93 29 130 66 25 89 121 57 Sorting of NBOs: 94 30 126 62 85 21 53 117 196 195 Sorting of NBOs: 193 1 2 105 41 112 48 107 43 80 Sorting of NBOs: 16 73 9 75 11 194 1553 1489 1560 1496 Sorting of NBOs: 1555 1491 1457 1521 1528 1464 1523 1459 1449 1450 Sorting of NBOs: 1454 1452 1451 1453 1576 1512 1544 1480 1543 1479 Sorting of NBOs: 1567 1503 1511 1575 1535 1471 1502 1566 1470 1534 Sorting of NBOs: 1579 1515 1571 1507 1485 1549 1547 1483 1580 1516 Sorting of NBOs: 1581 1517 1548 1484 1564 1500 1538 1474 1506 1570 Sorting of NBOs: 1539 1475 1508 1572 1476 1540 1578 1514 1473 1537 Sorting of NBOs: 1556 1492 1546 1482 1468 1532 1569 1505 1545 1481 Sorting of NBOs: 1541 1477 1460 1524 1550 1486 1509 1573 1582 1518 Sorting of NBOs: 1561 1497 1472 1536 1568 1504 1562 1498 1529 1465 Sorting of NBOs: 1557 1493 1542 1478 1530 1466 1525 1461 1513 1577 Sorting of NBOs: 1533 1469 1574 1510 1565 1501 1552 1488 1551 1487 Sorting of NBOs: 1563 1499 1455 1519 199 1456 1520 1554 1490 1558 Sorting of NBOs: 1494 1467 1531 898 306 1522 1458 1559 1495 738 Sorting of NBOs: 1330 1527 1463 602 1194 1526 1462 1439 1429 916 Sorting of NBOs: 324 636 1228 1444 1434 891 299 827 1419 197 Sorting of NBOs: 340 932 595 1187 794 1386 409 1001 1297 705 Sorting of NBOs: 442 1034 1212 620 1039 447 733 1325 1123 531 Sorting of NBOs: 743 1335 579 1171 404 996 526 1118 1090 498 Sorting of NBOs: 875 437 1029 283 1391 799 508 1100 1067 475 Sorting of NBOs: 419 1011 227 205 1302 710 198 804 1396 493 Sorting of NBOs: 1085 503 1095 1006 414 822 1414 201 223 771 Sorting of NBOs: 1363 386 978 1062 470 1274 682 1269 677 1307 Sorting of NBOs: 715 789 1381 805 1397 228 206 766 1358 420 Sorting of NBOs: 1012 1308 716 1292 700 772 1364 476 1068 387 Sorting of NBOs: 979 560 1152 381 973 509 1101 225 203 1275 Sorting of NBOs: 683 1365 773 202 224 421 1013 1253 661 1102 Sorting of NBOs: 510 980 388 832 1424 204 226 1069 477 957 Sorting of NBOs: 365 1341 749 939 347 684 1276 1251 659 806 Sorting of NBOs: 1398 717 1309 363 955 452 1044 1235 643 748 Sorting of NBOs: 1340 542 1134 1399 807 1252 660 642 1234 207 Sorting of NBOs: 229 1342 750 264 856 1046 454 956 364 857 Sorting of NBOs: 265 1128 536 246 838 1045 453 685 1277 348 Sorting of NBOs: 940 644 1236 1103 511 1153 561 512 1313 1104 Sorting of NBOs: 721 266 858 1369 777 543 1135 586 1178 346 Sorting of NBOs: 938 1154 562 290 882 247 839 686 1278 208 Sorting of NBOs: 230 1073 481 984 392 808 1400 1310 718 1105 Sorting of NBOs: 513 1159 567 544 1136 1170 578 1151 559 1133 Sorting of NBOs: 541 641 1233 1016 424 282 874 263 855 1366 Sorting of NBOs: 774 422 1014 981 389 923 331 345 937 323 Sorting of NBOs: 915 1109 517 619 1211 479 1071 1401 809 1213 Sorting of NBOs: 621 1210 618 1169 577 1017 425 390 982 281 Sorting of NBOs: 873 322 914 245 837 1020 428 627 1219 896 Sorting of NBOs: 304 1192 600 1240 648 719 1311 1070 478 897 Sorting of NBOs: 305 1280 688 1193 601 840 248 313 905 352 Sorting of NBOs: 944 1072 480 1172 580 284 876 270 862 1372 Sorting of NBOs: 780 775 1367 1139 515 1107 547 395 987 1344 Sorting of NBOs: 752 1255 663 964 372 461 1053 843 251 1054 Sorting of NBOs: 462 1047 455 687 325 1279 917 1283 609 1201 Sorting of NBOs: 367 959 666 1258 691 1205 613 776 1368 1315 Sorting of NBOs: 548 723 1140 983 391 756 1348 1436 1446 1312 Sorting of NBOs: 720 1138 546 1440 1430 934 342 1404 903 311 Sorting of NBOs: 812 813 1405 638 1230 1120 528 1370 778 439 Sorting of NBOs: 1031 423 1015 1403 449 1041 811 1260 668 411 Sorting of NBOs: 1003 500 1092 834 1426 1337 745 713 1305 825 Sorting of NBOs: 1417 757 1349 919 327 1130 538 800 1392 734 Sorting of NBOs: 1326 802 1394 506 1098 417 1009 729 1321 1416 Sorting of NBOs: 824 1037 445 211 233 415 1086 1007 494 963 Sorting of NBOs: 371 1097 505 796 1388 842 250 252 844 1300 Sorting of NBOs: 708 1125 533 1383 791 597 1189 1032 529 1121 Sorting of NBOs: 440 1355 763 484 1076 1303 711 1328 736 985 Sorting of NBOs: 393 739 1331 1294 702 1129 537 1202 610 1087 Sorting of NBOs: 495 740 1332 549 1141 514 1106 810 1402 829 Sorting of NBOs: 1421 443 1035 410 1002 482 1074 1298 706 1040 Sorting of NBOs: 448 460 1052 795 1387 504 1096 1422 830 1333 Sorting of NBOs: 741 1197 605 240 218 828 1420 286 878 746 Sorting of NBOs: 1338 496 1088 966 374 722 1314 406 998 394 Sorting of NBOs: 986 735 1327 438 1030 450 1042 527 1119 300 Sorting of NBOs: 892 1415 823 1217 625 501 1093 444 1036 1304 Sorting of NBOs: 712 532 1124 1091 499 534 1126 1195 603 581 Sorting of NBOs: 1173 833 1425 893 301 835 1427 797 1389 759 Sorting of NBOs: 1351 1163 571 801 1393 539 1131 1174 582 416 Sorting of NBOs: 1008 407 999 622 1214 1295 703 412 1004 1162 Sorting of NBOs: 570 1431 1441 1075 483 689 1281 1445 1435 654 Sorting of NBOs: 1246 285 877 1271 679 623 1215 869 277 744 Sorting of NBOs: 1336 1299 707 918 326 1188 596 975 383 215 Sorting of NBOs: 237 1384 792 274 866 1359 767 779 1371 1284 Sorting of NBOs: 692 1229 637 933 341 649 1241 1064 472 463 Sorting of NBOs: 1055 405 997 426 1018 213 235 863 271 309 Sorting of NBOs: 901 607 1199 545 1137 307 899 473 1065 216 Sorting of NBOs: 238 456 1048 214 236 790 1382 680 1272 690 Sorting of NBOs: 1361 769 293 885 1196 604 924 332 669 1261 Sorting of NBOs: 1282 1050 458 976 384 373 566 965 1158 1293 Sorting of NBOs: 701 465 1057 1270 678 667 1259 1221 629 471 Sorting of NBOs: 1063 382 974 1437 1447 1432 1442 751 1343 249 Sorting of NBOs: 841 900 308 1350 758 369 961 253 845 1190 Sorting of NBOs: 598 1176 584 1019 427 1231 639 288 880 302 Sorting of NBOs: 894 343 935 768 1360 588 1180 942 350 1379 Sorting of NBOs: 787 1132 540 353 587 1179 945 1428 836 1418 Sorting of NBOs: 826 793 1385 1243 651 1257 665 1033 441 1000 Sorting of NBOs: 408 1329 321 737 913 1010 418 612 1204 860 Sorting of NBOs: 268 1038 446 451 1043 1395 803 210 232 709 Sorting of NBOs: 1301 1099 507 929 337 1423 831 1238 646 1089 Sorting of NBOs: 497 1122 530 1334 742 1083 491 1306 714 413 Sorting of NBOs: 1005 958 366 315 907 704 1296 664 1256 1390 Sorting of NBOs: 798 535 1127 370 962 1346 754 502 1094 1262 Sorting of NBOs: 670 946 354 755 1347 947 355 846 254 356 Sorting of NBOs: 948 911 319 628 1220 329 921 1433 1443 1339 Sorting of NBOs: 747 1448 1438 753 1345 1184 592 925 333 267 Sorting of NBOs: 859 662 1254 344 936 1175 583 303 895 640 Sorting of NBOs: 1232 349 941 599 1191 949 357 879 287 847 Sorting of NBOs: 255 1155 563 1237 645 295 887 884 292 518 Sorting of NBOs: 1110 234 212 848 256 328 920 564 1156 1244 Sorting of NBOs: 652 429 1021 457 1049 516 1108 1318 726 362 Sorting of NBOs: 954 656 1248 397 989 489 1081 672 1264 1143 Sorting of NBOs: 551 820 1412 870 278 558 1150 272 864 474 Sorting of NBOs: 1066 569 1161 1373 781 1166 574 630 1222 725 Sorting of NBOs: 1317 770 1362 431 1023 1022 430 681 1273 385 Sorting of NBOs: 977 1079 487 814 1406 624 1216 728 1320 1183 Sorting of NBOs: 591 865 273 617 1209 553 1145 888 296 988 Sorting of NBOs: 396 696 1288 317 909 912 320 1060 468 960 Sorting of NBOs: 968 368 376 1160 568 1051 459 854 262 400 Sorting of NBOs: 992 1027 435 552 1144 1028 436 1200 608 231 Sorting of NBOs: 209 525 1117 1357 765 1413 821 969 377 1114 Sorting of NBOs: 522 783 1375 1286 694 782 1374 889 297 994 Sorting of NBOs: 402 616 1208 1242 650 1324 732 606 1198 1113 Sorting of NBOs: 521 902 310 1265 673 817 1409 1111 519 1026 Sorting of NBOs: 434 995 403 1080 488 1247 655 1142 550 257 Sorting of NBOs: 849 312 904 851 259 1287 339 931 695 1239 Sorting of NBOs: 647 693 1285 815 1407 1410 818 335 927 316 Sorting of NBOs: 908 1380 788 950 358 1082 490 730 1322 351 Sorting of NBOs: 943 1024 432 906 314 1316 724 523 1115 554 Sorting of NBOs: 1146 1354 762 1078 486 1157 565 492 1084 375 Sorting of NBOs: 967 524 1116 1376 784 378 970 1226 634 1164 Sorting of NBOs: 572 658 1250 276 868 1291 699 398 990 1289 Sorting of NBOs: 886 294 653 1245 697 258 850 1411 819 399 Sorting of NBOs: 991 1168 576 361 953 1185 593 269 861 1323 Sorting of NBOs: 731 786 1378 280 872 590 1182 573 1165 359 Sorting of NBOs: 951 275 867 615 1207 260 852 1059 467 1227 Sorting of NBOs: 635 291 883 926 334 1223 631 556 1148 555 Sorting of NBOs: 1147 466 1058 589 1181 675 1267 928 336 1353 Sorting of NBOs: 761 1056 464 671 1263 971 379 330 922 1266 Sorting of NBOs: 674 1218 626 760 1352 1177 585 632 1224 881 Sorting of NBOs: 289 611 1203 239 217 243 221 241 219 242 Sorting of NBOs: 220 200 633 1225 1206 614 338 930 910 318 Sorting of NBOs: 594 1186 890 298 1268 676 380 972 1061 469 Sorting of NBOs: 952 360 764 1356 871 279 575 1167 1149 557 Sorting of NBOs: 657 1249 853 261 1025 433 1319 727 485 1077 Sorting of NBOs: 993 401 1408 816 1112 520 1290 698 1377 785 Sorting of NBOs: 222 244 Reordering of NBOs for storage: 135 140 181 157 186 162 178 154 190 166 Reordering of NBOs for storage: 145 169 182 158 187 163 175 151 184 160 Reordering of NBOs for storage: 150 174 170 146 185 161 183 159 172 148 Reordering of NBOs for storage: 180 156 192 168 179 155 173 149 189 165 Reordering of NBOs for storage: 171 147 177 153 164 188 191 167 152 176 Reordering of NBOs for storage: 141 136 143 138 142 137 144 139 111 47 Reordering of NBOs for storage: 110 46 104 40 106 42 78 14 79 15 Reordering of NBOs for storage: 115 51 39 103 72 8 74 10 71 7 Reordering of NBOs for storage: 83 19 116 52 84 20 108 44 76 12 Reordering of NBOs for storage: 96 32 95 31 128 64 118 54 127 63 Reordering of NBOs for storage: 86 22 119 55 87 23 5 3 4 6 Reordering of NBOs for storage: 113 49 114 50 109 45 81 17 82 18 Reordering of NBOs for storage: 77 13 102 38 132 68 134 70 100 36 Reordering of NBOs for storage: 99 35 101 37 133 69 97 33 122 58 Reordering of NBOs for storage: 56 120 125 61 129 65 98 34 91 27 Reordering of NBOs for storage: 123 59 131 67 124 60 26 90 24 88 Reordering of NBOs for storage: 92 28 93 29 130 66 25 89 121 57 Reordering of NBOs for storage: 94 30 126 62 85 21 53 117 196 195 Reordering of NBOs for storage: 193 1 2 105 41 112 48 107 43 80 Reordering of NBOs for storage: 16 73 9 75 11 194 1553 1489 1560 1496 Reordering of NBOs for storage: 1555 1491 1457 1521 1528 1464 1523 1459 1449 1450 Reordering of NBOs for storage: 1454 1452 1451 1453 1576 1512 1544 1480 1543 1479 Reordering of NBOs for storage: 1567 1503 1511 1575 1535 1471 1502 1566 1470 1534 Reordering of NBOs for storage: 1579 1515 1571 1507 1485 1549 1547 1483 1580 1516 Reordering of NBOs for storage: 1581 1517 1548 1484 1564 1500 1538 1474 1506 1570 Reordering of NBOs for storage: 1539 1475 1508 1572 1476 1540 1578 1514 1473 1537 Reordering of NBOs for storage: 1556 1492 1546 1482 1468 1532 1569 1505 1545 1481 Reordering of NBOs for storage: 1541 1477 1460 1524 1550 1486 1509 1573 1582 1518 Reordering of NBOs for storage: 1561 1497 1472 1536 1568 1504 1562 1498 1529 1465 Reordering of NBOs for storage: 1557 1493 1542 1478 1530 1466 1525 1461 1513 1577 Reordering of NBOs for storage: 1533 1469 1574 1510 1565 1501 1552 1488 1551 1487 Reordering of NBOs for storage: 1563 1499 1455 1519 1456 1520 1554 1490 1558 1494 Reordering of NBOs for storage: 1467 1531 1522 1458 1559 1495 1527 1463 1526 1462 Reordering of NBOs for storage: 199 898 306 738 1330 602 1194 1439 1429 916 Reordering of NBOs for storage: 324 636 1228 1444 1434 891 299 827 1419 197 Reordering of NBOs for storage: 340 932 595 1187 794 1386 409 1001 1297 705 Reordering of NBOs for storage: 442 1034 1212 620 1039 447 733 1325 1123 531 Reordering of NBOs for storage: 743 1335 579 1171 404 996 526 1118 1090 498 Reordering of NBOs for storage: 875 437 1029 283 1391 799 508 1100 1067 475 Reordering of NBOs for storage: 419 1011 227 205 1302 710 198 804 1396 493 Reordering of NBOs for storage: 1085 503 1095 1006 414 822 1414 201 223 771 Reordering of NBOs for storage: 1363 386 978 1062 470 1274 682 1269 677 1307 Reordering of NBOs for storage: 715 789 1381 805 1397 228 206 766 1358 420 Reordering of NBOs for storage: 1012 1308 716 1292 700 772 1364 476 1068 387 Reordering of NBOs for storage: 979 560 1152 381 973 509 1101 225 203 1275 Reordering of NBOs for storage: 683 1365 773 202 224 421 1013 1253 661 1102 Reordering of NBOs for storage: 510 980 388 832 1424 204 226 1069 477 957 Reordering of NBOs for storage: 365 1341 749 939 347 684 1276 1251 659 806 Reordering of NBOs for storage: 1398 717 1309 363 955 452 1044 1235 643 748 Reordering of NBOs for storage: 1340 542 1134 1399 807 1252 660 642 1234 207 Reordering of NBOs for storage: 229 1342 750 264 856 1046 454 956 364 857 Reordering of NBOs for storage: 265 1128 536 246 838 1045 453 685 1277 348 Reordering of NBOs for storage: 940 644 1236 1103 511 1153 561 512 1313 1104 Reordering of NBOs for storage: 721 266 858 1369 777 543 1135 586 1178 346 Reordering of NBOs for storage: 938 1154 562 290 882 247 839 686 1278 208 Reordering of NBOs for storage: 230 1073 481 984 392 808 1400 1310 718 1105 Reordering of NBOs for storage: 513 1159 567 544 1136 1170 578 1151 559 1133 Reordering of NBOs for storage: 541 641 1233 1016 424 282 874 263 855 1366 Reordering of NBOs for storage: 774 422 1014 981 389 923 331 345 937 323 Reordering of NBOs for storage: 915 1109 517 619 1211 479 1071 1401 809 1213 Reordering of NBOs for storage: 621 1210 618 1169 577 1017 425 390 982 281 Reordering of NBOs for storage: 873 322 914 245 837 1020 428 627 1219 896 Reordering of NBOs for storage: 304 1192 600 1240 648 719 1311 1070 478 897 Reordering of NBOs for storage: 305 1280 688 1193 601 840 248 313 905 352 Reordering of NBOs for storage: 944 1072 480 1172 580 284 876 270 862 1372 Reordering of NBOs for storage: 780 775 1367 1139 515 1107 547 395 987 1344 Reordering of NBOs for storage: 752 1255 663 964 372 461 1053 843 251 1054 Reordering of NBOs for storage: 462 1047 455 687 325 1279 917 1283 609 1201 Reordering of NBOs for storage: 367 959 666 1258 691 1205 613 776 1368 1315 Reordering of NBOs for storage: 548 723 1140 983 391 756 1348 1436 1446 1312 Reordering of NBOs for storage: 720 1138 546 1440 1430 934 342 1404 903 311 Reordering of NBOs for storage: 812 813 1405 638 1230 1120 528 1370 778 439 Reordering of NBOs for storage: 1031 423 1015 1403 449 1041 811 1260 668 411 Reordering of NBOs for storage: 1003 500 1092 834 1426 1337 745 713 1305 825 Reordering of NBOs for storage: 1417 757 1349 919 327 1130 538 800 1392 734 Reordering of NBOs for storage: 1326 802 1394 506 1098 417 1009 729 1321 1416 Reordering of NBOs for storage: 824 1037 445 211 233 415 1086 1007 494 963 Reordering of NBOs for storage: 371 1097 505 796 1388 842 250 252 844 1300 Reordering of NBOs for storage: 708 1125 533 1383 791 597 1189 1032 529 1121 Reordering of NBOs for storage: 440 1355 763 484 1076 1303 711 1328 736 985 Reordering of NBOs for storage: 393 739 1331 1294 702 1129 537 1202 610 1087 Reordering of NBOs for storage: 495 740 1332 549 1141 514 1106 810 1402 829 Reordering of NBOs for storage: 1421 443 1035 410 1002 482 1074 1298 706 1040 Reordering of NBOs for storage: 448 460 1052 795 1387 504 1096 1422 830 1333 Reordering of NBOs for storage: 741 1197 605 240 218 828 1420 286 878 746 Reordering of NBOs for storage: 1338 496 1088 966 374 722 1314 406 998 394 Reordering of NBOs for storage: 986 735 1327 438 1030 450 1042 527 1119 300 Reordering of NBOs for storage: 892 1415 823 1217 625 501 1093 444 1036 1304 Reordering of NBOs for storage: 712 532 1124 1091 499 534 1126 1195 603 581 Reordering of NBOs for storage: 1173 833 1425 893 301 835 1427 797 1389 759 Reordering of NBOs for storage: 1351 1163 571 801 1393 539 1131 1174 582 416 Reordering of NBOs for storage: 1008 407 999 622 1214 1295 703 412 1004 1162 Reordering of NBOs for storage: 570 1431 1441 1075 483 689 1281 1445 1435 654 Reordering of NBOs for storage: 1246 285 877 1271 679 623 1215 869 277 744 Reordering of NBOs for storage: 1336 1299 707 918 326 1188 596 975 383 215 Reordering of NBOs for storage: 237 1384 792 274 866 1359 767 779 1371 1284 Reordering of NBOs for storage: 692 1229 637 933 341 649 1241 1064 472 463 Reordering of NBOs for storage: 1055 405 997 426 1018 213 235 863 271 309 Reordering of NBOs for storage: 901 607 1199 545 1137 307 899 473 1065 216 Reordering of NBOs for storage: 238 456 1048 214 236 790 1382 680 1272 690 Reordering of NBOs for storage: 1361 769 293 885 1196 604 924 332 669 1261 Reordering of NBOs for storage: 1282 1050 458 976 384 373 566 965 1158 1293 Reordering of NBOs for storage: 701 465 1057 1270 678 667 1259 1221 629 471 Reordering of NBOs for storage: 1063 382 974 1437 1447 1432 1442 751 1343 249 Reordering of NBOs for storage: 841 900 308 1350 758 369 961 253 845 1190 Reordering of NBOs for storage: 598 1176 584 1019 427 1231 639 288 880 302 Reordering of NBOs for storage: 894 343 935 768 1360 588 1180 942 350 1379 Reordering of NBOs for storage: 787 1132 540 353 587 1179 945 1428 836 1418 Reordering of NBOs for storage: 826 793 1385 1243 651 1257 665 1033 441 1000 Reordering of NBOs for storage: 408 1329 321 737 913 1010 418 612 1204 860 Reordering of NBOs for storage: 268 1038 446 451 1043 1395 803 210 232 709 Reordering of NBOs for storage: 1301 1099 507 929 337 1423 831 1238 646 1089 Reordering of NBOs for storage: 497 1122 530 1334 742 1083 491 1306 714 413 Reordering of NBOs for storage: 1005 958 366 315 907 704 1296 664 1256 1390 Reordering of NBOs for storage: 798 535 1127 370 962 1346 754 502 1094 1262 Reordering of NBOs for storage: 670 946 354 755 1347 947 355 846 254 356 Reordering of NBOs for storage: 948 911 319 628 1220 329 921 1433 1443 1339 Reordering of NBOs for storage: 747 1448 1438 753 1345 1184 592 925 333 267 Reordering of NBOs for storage: 859 662 1254 344 936 1175 583 303 895 640 Reordering of NBOs for storage: 1232 349 941 599 1191 949 357 879 287 847 Reordering of NBOs for storage: 255 1155 563 1237 645 295 887 884 292 518 Reordering of NBOs for storage: 1110 234 212 848 256 328 920 564 1156 1244 Reordering of NBOs for storage: 652 429 1021 457 1049 516 1108 1318 726 362 Reordering of NBOs for storage: 954 656 1248 397 989 489 1081 672 1264 1143 Reordering of NBOs for storage: 551 820 1412 870 278 558 1150 272 864 474 Reordering of NBOs for storage: 1066 569 1161 1373 781 1166 574 630 1222 725 Reordering of NBOs for storage: 1317 770 1362 431 1023 1022 430 681 1273 385 Reordering of NBOs for storage: 977 1079 487 814 1406 624 1216 728 1320 1183 Reordering of NBOs for storage: 591 865 273 617 1209 553 1145 888 296 988 Reordering of NBOs for storage: 396 696 1288 317 909 912 320 1060 468 960 Reordering of NBOs for storage: 968 368 376 1160 568 1051 459 854 262 400 Reordering of NBOs for storage: 992 1027 435 552 1144 1028 436 1200 608 231 Reordering of NBOs for storage: 209 525 1117 1357 765 1413 821 969 377 1114 Reordering of NBOs for storage: 522 783 1375 1286 694 782 1374 889 297 994 Reordering of NBOs for storage: 402 616 1208 1242 650 1324 732 606 1198 1113 Reordering of NBOs for storage: 521 902 310 1265 673 817 1409 1111 519 1026 Reordering of NBOs for storage: 434 995 403 1080 488 1247 655 1142 550 257 Reordering of NBOs for storage: 849 312 904 851 259 1287 339 931 695 1239 Reordering of NBOs for storage: 647 693 1285 815 1407 1410 818 335 927 316 Reordering of NBOs for storage: 908 1380 788 950 358 1082 490 730 1322 351 Reordering of NBOs for storage: 943 1024 432 906 314 1316 724 523 1115 554 Reordering of NBOs for storage: 1146 1354 762 1078 486 1157 565 492 1084 375 Reordering of NBOs for storage: 967 524 1116 1376 784 378 970 1226 634 1164 Reordering of NBOs for storage: 572 658 1250 276 868 1291 699 398 990 1289 Reordering of NBOs for storage: 886 294 653 1245 697 258 850 1411 819 399 Reordering of NBOs for storage: 991 1168 576 361 953 1185 593 269 861 1323 Reordering of NBOs for storage: 731 786 1378 280 872 590 1182 573 1165 359 Reordering of NBOs for storage: 951 275 867 615 1207 260 852 1059 467 1227 Reordering of NBOs for storage: 635 291 883 926 334 1223 631 556 1148 555 Reordering of NBOs for storage: 1147 466 1058 589 1181 675 1267 928 336 1353 Reordering of NBOs for storage: 761 1056 464 671 1263 971 379 330 922 1266 Reordering of NBOs for storage: 674 1218 626 760 1352 1177 585 632 1224 881 Reordering of NBOs for storage: 289 611 1203 239 217 243 221 241 219 242 Reordering of NBOs for storage: 220 200 633 1225 1206 614 338 930 910 318 Reordering of NBOs for storage: 594 1186 890 298 1268 676 380 972 1061 469 Reordering of NBOs for storage: 952 360 764 1356 871 279 575 1167 1149 557 Reordering of NBOs for storage: 657 1249 853 261 1025 433 1319 727 485 1077 Reordering of NBOs for storage: 993 401 1408 816 1112 520 1290 698 1377 785 Reordering of NBOs for storage: 222 244 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD LP LP Labels of output orbitals: LP BD BD BD BD BD BD BD BD BD BD BD BD BD BD LP* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* Leave Link 607 at Thu Nov 12 14:09:18 2015, MaxMem= 2147483648 cpu: 340.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l9999.exe) 1\1\ RAL UV 2000-SLATER\SP\RB97D\Gen\C48H68P2Sn1\KJI\12-Nov-2015\0\\#p b97d/gen pseudo=read guess=read geom=checkpoint pop=(nboread,savenbo) \\dippsnpyr\\0,1\Sn,0,0.0308147539,-0.0000652841,0.0329759886\P,0,-0.0 148485722,0.0142864112,2.6334816417\P,0,2.6286873654,-0.0137613878,0.1 585899669\C,0,-1.5895576077,-0.6848267951,3.339801474\C,0,-2.123630159 ,-0.0625300127,4.5043126785\C,0,-3.3068593713,-0.5578018642,5.06669690 39\H,0,-3.7189115208,-0.0617261713,5.9442759227\C,0,-3.9541401038,-1.6 683960015,4.5320186464\C,0,-3.3787618797,-2.3333489136,3.4515453803\H, 0,-3.8550557213,-3.2301455167,3.0597064353\C,0,-2.1932608169,-1.879517 3553,2.8562760683\C,0,-1.4277851775,1.0893435787,5.2302212063\H,0,-0.4 956998589,1.308878942,4.7032492298\C,0,-2.2535403735,2.3885149084,5.25 01500454\H,0,-2.413745921,2.7704883418,4.2367525205\H,0,-1.7233667239, 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File lengths (MBytes): RWF= 1284 Int= 0 D2E= 0 Chk= 557 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 14:09:20 2015.