The text file is also avilable here


{PCM CAT - 2  WCl2(OCH2CMe3)(OSiPh3)                           
NA  74
FL EINT4 UV1 
 CO FILE osb                 
AT 1,59:-0.60852,-0.66601,2.38301 B  2,1 C -0.183 
AT 2,31:-0.76747,-0.67285,0.00455 B  1,1  3,2  4,1  5,1  34,1 C 0.715 
AT 3,2:-2.64845,-0.72286,-0.02424 B  2,2  6,1  35,1 C -0.101 
AT 4,35:-0.07910,-2.35524,0.01335 B  2,1  10,1  36,1  37,1 C -0.050 
AT 5,59:-0.55222,-0.68393,-2.37233 B  2,1 C -0.183 
AT 6,1:-3.77760,-1.72936,-0.05073 B  3,1  7,1  8,1  9,1 
AT 7,1:-3.68287,-2.54273,-1.35282 B  6,1  38,1  39,1  40,1 
AT 8,1:-5.14914,-1.02164,-0.00792 B  6,1  41,1  42,1  43,1 
AT 9,1:-3.66070,-2.64588,1.17809 B  6,1  44,1  45,1  46,1 
AT 10,1:-0.22926,-3.77329,0.03792 B  4,1  11,1  47,1  48,1 C 0.107 
AT 11,1:1.14435,-4.47001,-0.10292 B  10,1  12,1  13,1  14,1 
AT 12,1:1.81389,-4.07702,-1.43562 B  11,1  49,1  50,1  51,1 
AT 13,1:0.92701,-5.99694,-0.07945 B  11,1  52,1  53,1  54,1 
AT 14,1:2.06676,-4.07258,1.06733 B  11,1  55,1  56,1  57,1 
AT 15,40:2.21632,2.96405,3.83444 B  16,2  20,1  58,1 C -0.038 
AT 16,40:1.16326,3.56526,4.53986 B  15,2  17,1  59,1 C -0.038 
AT 17,40:-0.06124,3.79468,3.89509 B  18,2  16,1  60,1 C -0.038 
AT 18,40:-0.22756,3.42523,2.55121 B  17,2  19,1  61,1 C -0.038 
AT 19,40:0.82373,2.82776,1.83191 B  20,2  18,1  21,1 C -0.073 
AT 20,40:2.04515,2.59723,2.49005 B  19,2  15,1  62,1 C -0.038 
AT 21,19:0.56505,2.33347,0.04396 B  19,1  24,1  29,1  34,1 C 0.169 
AT 22,40:3.76843,-0.09331,-1.08418 B  23,2  27,1  63,1 C -0.038 
AT 23,40:2.55941,0.37136,-0.54265 B  22,2  24,1  64,1 C -0.038 
AT 24,40:2.16777,1.71373,-0.70054 B  25,2  23,1  21,1 C -0.073 
AT 25,40:3.02504,2.58836,-1.39256 B  24,2  26,1  65,1 C -0.038 
AT 26,40:4.23548,2.12931,-1.93529 B  27,2  25,1  66,1 C -0.038 
AT 27,40:4.60842,0.78520,-1.78438 B  26,2  22,1  67,1 C -0.038 
AT 28,40:0.28621,5.11077,-0.60002 B  29,2  33,1  68,1 C -0.038 
AT 29,40:-0.06675,3.79376,-0.94548 B  28,2  30,1  21,1 C -0.073 
AT 30,40:-0.87146,3.58787,-2.08133 B  31,2  29,1  69,1 C -0.038 
AT 31,40:-1.33295,4.67300,-2.84280 B  30,2  32,1  70,1 C -0.038 
AT 32,40:-0.98552,5.98310,-2.48082 B  33,2  31,1  71,1 C -0.038 
AT 33,40:-0.17239,6.19974,-1.35814 B  32,2  28,1  72,1 C -0.038 
AT 34,35:-0.55178,1.13253,-0.00523 B  21,1  2,1  73,1  74,1 C 0.109 
AT 35,5:-3.03582,0.30791,-0.03536 B  3,1 C 0.038 
AT 36,20:0.22477,-2.34512,0.54119 B  4,1 C -0.100 
AT 37,20:0.17091,-2.37032,-0.54151 B  4,1 C -0.100 
AT 38,5:-4.48422,-3.31443,-1.40829 B  7,1 
AT 39,5:-3.78273,-1.88563,-2.24706 B  7,1 
AT 40,5:-2.70774,-3.06813,-1.43823 B  7,1 
AT 41,5:-5.98388,-1.75924,-0.02566 B  8,1 
AT 42,5:-5.26623,-0.41169,0.91742 B  8,1 
AT 43,5:-5.28974,-0.34410,-0.88152 B  8,1 
AT 44,5:-4.47183,-3.40912,1.19437 B  9,1 
AT 45,5:-2.69389,-3.19127,1.18818 B  9,1 
AT 46,5:-3.72414,-2.06262,2.12525 B  9,1 
AT 47,5:-0.71222,-4.05584,1.00266 B  10,1 
AT 48,5:-0.90384,-4.06660,-0.79925 B  10,1 
AT 49,5:2.77984,-4.61371,-1.57539 B  12,1 
AT 50,5:2.03604,-2.98660,-1.48194 B  12,1 
AT 51,5:1.16115,-4.32457,-2.30357 B  12,1 
AT 52,5:1.89134,-6.54666,-0.17304 B  13,1 
AT 53,5:0.27132,-6.32535,-0.91801 B  13,1 
AT 54,5:0.44695,-6.32302,0.87142 B  13,1 
AT 55,5:3.04405,-4.60380,1.00909 B  14,1 
AT 56,5:1.60465,-4.32376,2.04919 B  14,1 
AT 57,5:2.28577,-2.98042,1.06749 B  14,1 
AT 58,5:3.18025,2.77884,4.33758 B  15,1 C 0.038 
AT 59,5:1.29657,3.85376,5.59604 B  16,1 C 0.038 
AT 60,5:-0.89390,4.26434,4.44524 B  17,1 C 0.038 
AT 61,5:-1.19849,3.61127,2.06188 B  18,1 C 0.038 
AT 62,5:2.88643,2.12453,1.95672 B  20,1 C 0.038 
AT 63,5:4.05875,-1.14990,-0.95623 B  22,1 C 0.038 
AT 64,5:1.91978,-0.33660,0.00951 B  23,1 C 0.038 
AT 65,5:2.75368,3.64954,-1.52004 B  25,1 C 0.038 
AT 66,5:4.89510,2.82582,-2.47975 B  26,1 C 0.038 
AT 67,5:5.55928,0.42238,-2.20951 B  27,1 C 0.038 
AT 68,5:0.92878,5.30205,0.27574 B  28,1 C 0.038 
AT 69,5:-1.15323,2.56730,-2.38939 B  30,1 C 0.038 
AT 70,5:-1.96669,4.49620,-3.72812 B  31,1 C 0.038 
AT 71,5:-1.34544,6.83761,-3.07815 B  32,1 C 0.038 
AT 72,5:0.10889,7.22730,-1.07246 B  33,1 C 0.038 
AT 73,20:-0.81273,1.29918,0.51826 B  34,1 C -0.100 
AT 74,20:-0.73335,1.28056,-0.56594 B  34,1 C -0.100 
}
{PCM CAT - 2  WBr2(OCH2CMe3)(OSiPh3)                           
NA  74
FL EINT4 UV1 
 CO FILE osb                 
AT 1,54:-0.50546,-0.68819,2.53615 B  2,1 C -0.156 
AT 2,31:-0.76076,-0.68089,-0.01715 B  1,1  3,2  4,1  5,1  34,1 C 0.661 
AT 3,2:-2.64703,-0.71502,-0.03174 B  2,2  6,1  35,1 C -0.101 
AT 4,35:-0.08834,-2.37319,-0.02582 B  2,1  10,1  36,1  37,1 C -0.050 
AT 5,54:-0.48953,-0.67094,-2.57061 B  2,1 C -0.156 
AT 6,1:-3.78677,-1.70999,-0.04803 B  3,1  7,1  8,1  9,1 
AT 7,1:-3.70325,-2.54047,-1.34144 B  6,1  38,1  39,1  40,1 
AT 8,1:-5.15218,-0.98730,-0.01217 B  6,1  41,1  42,1  43,1 
AT 9,1:-3.67868,-2.61569,1.19145 B  6,1  44,1  45,1  46,1 
AT 10,1:-0.25302,-3.79212,-0.02392 B  4,1  11,1  47,1  48,1 C 0.107 
AT 11,1:1.11947,-4.50420,-0.11557 B  10,1  12,1  13,1  14,1 
AT 12,1:1.84813,-4.10281,-1.41609 B  11,1  49,1  50,1  51,1 
AT 13,1:0.88608,-6.02923,-0.11802 B  11,1  52,1  53,1  54,1 
AT 14,1:1.99761,-4.12840,1.09700 B  11,1  55,1  56,1  57,1 
AT 15,40:2.21058,2.95401,3.84719 B  16,2  20,1  58,1 C -0.038 
AT 16,40:1.16232,3.57256,4.54462 B  15,2  17,1  59,1 C -0.038 
AT 17,40:-0.05471,3.81801,3.89159 B  18,2  16,1  60,1 C -0.038 
AT 18,40:-0.21828,3.44750,2.54756 B  17,2  19,1  61,1 C -0.038 
AT 19,40:0.82851,2.83325,1.83581 B  20,2  18,1  21,1 C -0.073 
AT 20,40:2.04199,2.58612,2.50272 B  19,2  15,1  62,1 C -0.038 
AT 21,19:0.57434,2.33452,0.04799 B  19,1  24,1  29,1  34,1 C 0.169 
AT 22,40:3.79231,-0.07264,-1.08072 B  23,2  27,1  63,1 C -0.038 
AT 23,40:2.57920,0.38380,-0.54143 B  22,2  24,1  64,1 C -0.038 
AT 24,40:2.18312,1.72570,-0.69234 B  25,2  23,1  21,1 C -0.073 
AT 25,40:3.04036,2.60826,-1.37418 B  24,2  26,1  65,1 C -0.038 
AT 26,40:4.25504,2.15750,-1.91434 B  27,2  25,1  66,1 C -0.038 
AT 27,40:4.63221,0.81374,-1.77102 B  26,2  22,1  67,1 C -0.038 
AT 28,40:0.29629,5.10823,-0.61430 B  29,2  33,1  68,1 C -0.038 
AT 29,40:-0.06664,3.78982,-0.94364 B  28,2  30,1  21,1 C -0.073 
AT 30,40:-0.88981,3.57901,-2.06531 B  31,2  29,1  69,1 C -0.038 
AT 31,40:-1.35900,4.65943,-2.82864 B  30,2  32,1  70,1 C -0.038 
AT 32,40:-1.00095,5.97093,-2.48254 B  33,2  31,1  71,1 C -0.038 
AT 33,40:-0.16981,6.19291,-1.37409 B  32,2  28,1  72,1 C -0.038 
AT 34,35:-0.53632,1.12728,-0.00739 B  21,1  2,1  73,1  74,1 C 0.109 
AT 35,5:-3.02519,0.31924,-0.03331 B  3,1 C 0.038 
AT 36,20:0.20386,-2.37598,0.50817 B  4,1 C -0.100 
AT 37,20:0.17340,-2.38106,-0.57507 B  4,1 C -0.100 
AT 38,5:-4.51439,-3.30234,-1.38927 B  7,1 
AT 39,5:-3.79453,-1.89421,-2.24439 B  7,1 
AT 40,5:-2.73635,-3.08131,-1.42088 B  7,1 
AT 41,5:-5.99589,-1.71474,-0.02257 B  8,1 
AT 42,5:-5.26537,-0.36646,0.90636 B  8,1 
AT 43,5:-5.28748,-0.31649,-0.89176 B  8,1 
AT 44,5:-4.49427,-3.37396,1.21452 B  9,1 
AT 45,5:-2.71549,-3.16745,1.21182 B  9,1 
AT 46,5:-3.74171,-2.02381,2.13323 B  9,1 
AT 47,5:-0.78059,-4.08134,0.91475 B  10,1 
AT 48,5:-0.89577,-4.06951,-0.89105 B  10,1 
AT 49,5:2.81376,-4.64723,-1.52436 B  12,1 
AT 50,5:2.08370,-3.01452,-1.44151 B  12,1 
AT 51,5:1.23062,-4.33237,-2.31421 B  12,1 
AT 52,5:1.84677,-6.58975,-0.17921 B  13,1 
AT 53,5:0.26135,-6.34349,-0.98513 B  13,1 
AT 54,5:0.36490,-6.36237,0.80843 B  13,1 
AT 55,5:2.97110,-4.66922,1.07563 B  14,1 
AT 56,5:1.49371,-4.38275,2.05723 B  14,1 
AT 57,5:2.22941,-3.03909,1.11894 B  14,1 
AT 58,5:3.16850,2.75556,4.35670 B  15,1 C 0.038 
AT 59,5:1.29329,3.86172,5.60090 B  16,1 C 0.038 
AT 60,5:-0.88389,4.30093,4.43544 B  17,1 C 0.038 
AT 61,5:-1.18355,3.64584,2.05193 B  18,1 C 0.038 
AT 62,5:2.87925,2.09894,1.97617 B  20,1 C 0.038 
AT 63,5:4.08586,-1.12903,-0.95877 B  22,1 C 0.038 
AT 64,5:1.93969,-0.33052,0.00275 B  23,1 C 0.038 
AT 65,5:2.76562,3.66921,-1.49589 B  25,1 C 0.038 
AT 66,5:4.91453,2.86016,-2.45099 B  26,1 C 0.038 
AT 67,5:5.58630,0.45732,-2.19430 B  27,1 C 0.038 
AT 68,5:0.95283,5.30377,0.25011 B  28,1 C 0.038 
AT 69,5:-1.18157,2.55820,-2.36172 B  30,1 C 0.038 
AT 70,5:-2.00714,4.47798,-3.70253 B  31,1 C 0.038 
AT 71,5:-1.36669,6.82221,-3.08096 B  32,1 C 0.038 
AT 72,5:0.11976,7.22155,-1.10085 B  33,1 C 0.038 
AT 73,20:-0.79572,1.28813,0.51857 B  34,1 C -0.100 
AT 74,20:-0.72021,1.28050,-0.56580 B  34,1 C -0.100 
}
{PCM CAT - 2  WI2(OCH2CMe3)(OSiPh3)                            
NA  74
FL EINT4 UV1 
 CO FILE osb                 
AT 1,61:-0.68597,-0.66187,2.77856 B  2,1 C -0.151 
AT 2,31:-0.77229,-0.67325,0.02816 B  1,1  3,2  4,1  5,1  34,1 C 0.651 
AT 3,2:-2.65396,-0.72076,-0.01578 B  2,2  6,1  35,1 C -0.101 
AT 4,35:-0.08339,-2.35623,0.03519 B  2,1  10,1  36,1  37,1 C -0.050 
AT 5,61:-0.57581,-0.68430,-2.71830 B  2,1 C -0.151 
AT 6,1:-3.78003,-1.72978,-0.05423 B  3,1  7,1  8,1  9,1 
AT 7,1:-3.67215,-2.52828,-1.36472 B  6,1  38,1  39,1  40,1 
AT 8,1:-5.15515,-1.02918,-0.01127 B  6,1  41,1  42,1  43,1 
AT 9,1:-3.66298,-2.65589,1.16731 B  6,1  44,1  45,1  46,1 
AT 10,1:-0.23156,-3.77477,0.05784 B  4,1  11,1  47,1  48,1 C 0.107 
AT 11,1:1.13930,-4.47474,-0.09629 B  10,1  12,1  13,1  14,1 
AT 12,1:1.79856,-4.08325,-1.43449 B  11,1  49,1  50,1  51,1 
AT 13,1:0.91802,-6.00139,-0.07307 B  11,1  52,1  53,1  54,1 
AT 14,1:2.07434,-4.08320,1.06579 B  11,1  55,1  56,1  57,1 
AT 15,40:2.22316,2.97817,3.83404 B  16,2  20,1  58,1 C -0.038 
AT 16,40:1.17428,3.59051,4.53614 B  15,2  17,1  59,1 C -0.038 
AT 17,40:-0.04937,3.82260,3.89073 B  18,2  16,1  60,1 C -0.038 
AT 18,40:-0.21900,3.44442,2.54968 B  17,2  19,1  61,1 C -0.038 
AT 19,40:0.82798,2.83542,1.83360 B  20,2  18,1  21,1 C -0.073 
AT 20,40:2.04874,2.60279,2.49239 B  19,2  15,1  62,1 C -0.038 
AT 21,19:0.56503,2.33143,0.04862 B  19,1  24,1  29,1  34,1 C 0.169 
AT 22,40:3.76375,-0.09353,-1.10047 B  23,2  27,1  63,1 C -0.038 
AT 23,40:2.55248,0.36754,-0.56066 B  22,2  24,1  64,1 C -0.038 
AT 24,40:2.16844,1.71442,-0.69763 B  25,2  23,1  21,1 C -0.073 
AT 25,40:3.03535,2.59632,-1.36823 B  24,2  26,1  65,1 C -0.038 
AT 26,40:4.24764,2.14086,-1.90988 B  27,2  25,1  66,1 C -0.038 
AT 27,40:4.61334,0.79269,-1.77907 B  26,2  22,1  67,1 C -0.038 
AT 28,40:0.28491,5.10808,-0.59993 B  29,2  33,1  68,1 C -0.038 
AT 29,40:-0.06724,3.79026,-0.94349 B  28,2  30,1  21,1 C -0.073 
AT 30,40:-0.87140,3.58221,-2.07938 B  31,2  29,1  69,1 C -0.038 
AT 31,40:-1.33321,4.66622,-2.84236 B  30,2  32,1  70,1 C -0.038 
AT 32,40:-0.98671,5.97705,-2.48216 B  33,2  31,1  71,1 C -0.038 
AT 33,40:-0.17399,6.19578,-1.35963 B  32,2  28,1  72,1 C -0.038 
AT 34,35:-0.55319,1.13232,0.00627 B  21,1  2,1  73,1  74,1 C 0.109 
AT 35,5:-3.04255,0.30955,-0.03013 B  3,1 C 0.038 
AT 36,20:0.21753,-2.34177,0.56588 B  4,1 C -0.100 
AT 37,20:0.16409,-2.36443,-0.52256 B  4,1 C -0.100 
AT 38,5:-4.46404,-3.30898,-1.43024 B  7,1 
AT 39,5:-3.77737,-1.86276,-2.25215 B  7,1 
AT 40,5:-2.68949,-3.03910,-1.45443 B  7,1 
AT 41,5:-5.98592,-1.77096,-0.03944 B  8,1 
AT 42,5:-5.27935,-0.42815,0.91895 B  8,1 
AT 43,5:-5.29576,-0.34442,-0.87922 B  8,1 
AT 44,5:-4.47278,-3.42075,1.17626 B  9,1 
AT 45,5:-2.69531,-3.19960,1.17453 B  9,1 
AT 46,5:-3.72800,-2.08004,2.11895 B  9,1 
AT 47,5:-0.70593,-4.05974,1.02623 B  10,1 
AT 48,5:-0.91386,-4.06680,-0.77346 B  10,1 
AT 49,5:2.76323,-4.62045,-1.58132 B  12,1 
AT 50,5:2.02051,-2.99294,-1.48332 B  12,1 
AT 51,5:1.13929,-4.33203,-2.29713 B  12,1 
AT 52,5:1.87993,-6.55368,-0.17607 B  13,1 
AT 53,5:0.25401,-6.32704,-0.90615 B  13,1 
AT 54,5:0.44567,-6.32779,0.88155 B  13,1 
AT 55,5:3.04977,-4.61652,0.99620 B  14,1 
AT 56,5:1.62189,-4.33684,2.05150 B  14,1 
AT 57,5:2.29592,-2.99161,1.06658 B  14,1 
AT 58,5:3.18654,2.79125,4.33764 B  15,1 C 0.038 
AT 59,5:1.31029,3.88592,5.59007 B  16,1 C 0.038 
AT 60,5:-0.87862,4.30143,4.43815 B  17,1 C 0.038 
AT 61,5:-1.18919,3.63348,2.05999 B  18,1 C 0.038 
AT 62,5:2.88711,2.12199,1.96165 B  20,1 C 0.038 
AT 63,5:4.04853,-1.15345,-0.98841 B  22,1 C 0.038 
AT 64,5:1.90533,-0.34672,-0.02575 B  23,1 C 0.038 
AT 65,5:2.77047,3.66105,-1.47885 B  25,1 C 0.038 
AT 66,5:4.91472,2.84353,-2.43709 B  26,1 C 0.038 
AT 67,5:5.56585,0.43271,-2.20295 B  27,1 C 0.038 
AT 68,5:0.92714,5.30122,0.27567 B  28,1 C 0.038 
AT 69,5:-1.15202,2.56059,-2.38576 B  30,1 C 0.038 
AT 70,5:-1.96656,4.48796,-3.72767 B  31,1 C 0.038 
AT 71,5:-1.34695,6.83049,-3.08083 B  32,1 C 0.038 
AT 72,5:0.10666,7.22390,-1.07533 B  33,1 C 0.038 
AT 73,20:-0.81446,1.29913,0.52995 B  34,1 C -0.100 
AT 74,20:-0.73282,1.27163,-0.55802 B  34,1 C -0.100 
}
{PCM CAT - 2  WCl2(OSiPh3)2(CHCMe3)                            
NA  92
FL EINT4 UV1 
 CO FILE osb                 
AT 1,59:-0.91637,0.20982,2.43034 B  2,1 C -0.183 
AT 2,31:-1.09454,0.13904,0.05444 B  1,1  3,2  4,1  28,1  48,1 C 0.715 
AT 3,2:-2.97638,0.14075,0.04917 B  2,2  5,1  49,1 C -0.101 
AT 4,59:-0.93148,0.14603,-2.32669 B  2,1 C -0.183 
AT 5,1:-4.08454,-0.88849,0.07554 B  3,1  6,1  7,1  8,1 
AT 6,1:-5.45384,-0.22934,-0.18653 B  5,1  50,1  51,1  52,1 
AT 7,1:-4.09023,-1.54798,1.46567 B  5,1  53,1  54,1  55,1 
AT 8,1:-3.82527,-1.95166,-1.00760 B  5,1  56,1  57,1  58,1 
AT 9,40:2.80665,3.65890,3.28162 B  10,2  14,1  59,1 C -0.038 
AT 10,40:1.91126,3.91630,4.33037 B  9,2  11,1  60,1 C -0.038 
AT 11,40:0.53315,3.95556,4.07110 B  12,2  10,1  61,1 C -0.038 
AT 12,40:0.05637,3.73823,2.76879 B  11,2  13,1  62,1 C -0.038 
AT 13,40:0.94487,3.47828,1.70921 B  14,2  12,1  15,1 C -0.073 
AT 14,40:2.32446,3.44110,1.98109 B  13,2  9,1  63,1 C -0.038 
AT 15,19:0.28118,3.19063,-0.01803 B  13,1  18,1  23,1  28,1 C 0.169 
AT 16,40:3.29613,1.31359,-2.20900 B  17,2  21,1  64,1 C -0.038 
AT 17,40:2.22812,1.56191,-1.33272 B  16,2  18,1  65,1 C -0.038 
AT 18,40:1.68437,2.85291,-1.20923 B  19,2  17,1  15,1 C -0.073 
AT 19,40:2.24727,3.89589,-1.96737 B  18,2  20,1  66,1 C -0.038 
AT 20,40:3.31489,3.65287,-2.84570 B  21,2  19,1  67,1 C -0.038 
AT 21,40:3.84085,2.35835,-2.97003 B  20,2  16,1  68,1 C -0.038 
AT 22,40:-0.40850,5.97864,-0.10211 B  23,2  27,1  69,1 C -0.038 
AT 23,40:-0.67471,4.69343,-0.60755 B  22,2  24,1  15,1 C -0.073 
AT 24,40:-1.65427,4.55284,-1.60845 B  25,2  23,1  70,1 C -0.038 
AT 25,40:-2.36837,5.66547,-2.07976 B  24,2  26,1  71,1 C -0.038 
AT 26,40:-2.10335,6.94079,-1.55890 B  27,2  25,1  72,1 C -0.038 
AT 27,40:-1.11968,7.09510,-0.57005 B  26,2  22,1  73,1 C -0.038 
AT 28,35:-0.78720,1.92844,0.00759 B  15,1  2,1  74,1  75,1 C 0.109 
AT 29,40:3.39341,-2.56654,-2.91453 B  30,2  34,1  76,1 C -0.038 
AT 30,40:2.66126,-2.70564,-4.10292 B  29,2  31,1  77,1 C -0.038 
AT 31,40:1.27105,-2.88250,-4.04326 B  32,2  30,1  78,1 C -0.038 
AT 32,40:0.62051,-2.91941,-2.80011 B  31,2  33,1  79,1 C -0.038 
AT 33,40:1.34406,-2.78017,-1.60120 B  34,2  32,1  35,1 C -0.073 
AT 34,40:2.73747,-2.60318,-1.67370 B  33,2  29,1  80,1 C -0.038 
AT 35,19:0.44675,-2.83253,0.04233 B  33,1  38,1  43,1  48,1 C 0.169 
AT 36,40:3.11110,-1.30349,2.87165 B  37,2  41,1  81,1 C -0.038 
AT 37,40:2.18852,-1.41916,1.81983 B  36,2  38,1  82,1 C -0.038 
AT 38,40:1.65982,-2.67129,1.45881 B  39,2  37,1  35,1 C -0.073 
AT 39,40:2.09265,-3.81088,2.16161 B  38,2  40,1  83,1 C -0.038 
AT 40,40:3.01514,-3.70198,3.21395 B  41,2  39,1  84,1 C -0.038 
AT 41,40:3.52515,-2.44538,3.57321 B  40,2  36,1  85,1 C -0.038 
AT 42,40:-0.21752,-5.55246,-0.62815 B  43,2  47,1  86,1 C -0.038 
AT 43,40:-0.47531,-4.45800,0.21692 B  42,2  44,1  35,1 C -0.073 
AT 44,40:-1.43344,-4.60903,1.23610 B  45,2  43,1  87,1 C -0.038 
AT 45,40:-2.13378,-5.81441,1.39760 B  44,2  46,1  88,1 C -0.038 
AT 46,40:-1.87623,-6.89470,0.54074 B  47,2  45,1  89,1 C -0.038 
AT 47,40:-0.91385,-6.76148,-0.47143 B  46,2  42,1  90,1 C -0.038 
AT 48,35:-0.68861,-1.62800,0.07355 B  35,1  2,1  91,1  92,1 C 0.109 
AT 49,5:-3.36197,1.17246,0.04317 B  3,1 C 0.038 
AT 50,5:-6.27391,-0.98314,-0.16896 B  6,1 
AT 51,5:-5.47951,0.26901,-1.18296 B  6,1 
AT 52,5:-5.69606,0.53758,0.58483 B  6,1 
AT 53,5:-4.87337,-2.33683,1.53780 B  7,1 
AT 54,5:-4.28676,-0.79987,2.26760 B  7,1 
AT 55,5:-3.11073,-2.02584,1.68896 B  7,1 
AT 56,5:-4.64290,-2.70763,-1.03349 B  8,1 
AT 57,5:-2.87982,-2.50951,-0.82954 B  8,1 
AT 58,5:-3.76110,-1.48967,-2.01922 B  8,1 
AT 59,5:3.89124,3.62663,3.47978 B  9,1 C 0.038 
AT 60,5:2.28845,4.08676,5.35271 B  10,1 C 0.038 
AT 61,5:-0.17604,4.15743,4.89138 B  11,1 C 0.038 
AT 62,5:-1.03068,3.77370,2.58477 B  12,1 C 0.038 
AT 63,5:3.04774,3.24009,1.17351 B  14,1 C 0.038 
AT 64,5:3.70926,0.29505,-2.29834 B  16,1 C 0.038 
AT 65,5:1.81919,0.72620,-0.74197 B  17,1 C 0.038 
AT 66,5:1.85361,4.92245,-1.88194 B  19,1 C 0.038 
AT 67,5:3.74254,4.48016,-3.43678 B  20,1 C 0.038 
AT 68,5:4.68044,2.16386,-3.65836 B  21,1 C 0.038 
AT 69,5:0.36414,6.12181,0.67172 B  22,1 C 0.038 
AT 70,5:-1.87649,3.56153,-2.03774 B  24,1 C 0.038 
AT 71,5:-3.13598,5.53851,-2.86164 B  25,1 C 0.038 
AT 72,5:-2.66139,7.81775,-1.92777 B  26,1 C 0.038 
AT 73,5:-0.90326,8.09647,-0.16135 B  27,1 C 0.038 
AT 74,20:-1.03014,2.12214,0.54566 B  28,1 C -0.100 
AT 75,20:-0.99041,2.08272,-0.55933 B  28,1 C -0.100 
AT 76,5:4.48675,-2.42667,-2.95564 B  29,1 C 0.038 
AT 77,5:3.17552,-2.67598,-5.07817 B  30,1 C 0.038 
AT 78,5:0.68904,-2.99261,-4.97367 B  31,1 C 0.038 
AT 79,5:-0.47334,-3.06082,-2.77462 B  32,1 C 0.038 
AT 80,5:3.33518,-2.49057,-0.75416 B  34,1 C 0.038 
AT 81,5:3.51213,-0.31278,3.14503 B  36,1 C 0.038 
AT 82,5:1.88196,-0.50928,1.27901 B  37,1 C 0.038 
AT 83,5:1.70961,-4.81013,1.89545 B  39,1 C 0.038 
AT 84,5:3.34102,-4.60450,3.75796 B  40,1 C 0.038 
AT 85,5:4.25065,-2.35639,4.39920 B  41,1 C 0.038 
AT 86,5:0.53668,-5.47400,-1.42839 B  42,1 C 0.038 
AT 87,5:-1.64491,-3.77560,1.92538 B  44,1 C 0.038 
AT 88,5:-2.88424,-5.91348,2.19985 B  45,1 C 0.038 
AT 89,5:-2.42321,-7.84437,0.66507 B  46,1 C 0.038 
AT 90,5:-0.70320,-7.60949,-1.14460 B  47,1 C 0.038 
AT 91,20:-0.90506,-1.82104,-0.47687 B  48,1 C -0.100 
AT 92,20:-0.89126,-1.80898,0.63145 B  48,1 C -0.100 
}
{PCM CAT - 2  WBr2(OSiPh3)2(CHCMe3)                            
NA  92
FL EINT4 UV1 
 CO FILE osb                 
AT 1,54:-0.81768,0.18425,2.60900 B  2,1 C -0.156 
AT 2,31:-1.06582,0.14483,0.05596 B  1,1  3,2  4,1  28,1  48,1 C 0.661 
AT 3,2:-2.95275,0.15317,0.05048 B  2,2  5,1  49,1 C -0.101 
AT 4,54:-0.84053,0.17336,-2.50166 B  2,1 C -0.156 
AT 5,1:-4.07103,-0.86579,0.06471 B  3,1  6,1  7,1  8,1 
AT 6,1:-5.42661,-0.19628,-0.24873 B  5,1  50,1  51,1  52,1 
AT 7,1:-4.12469,-1.49980,1.46644 B  5,1  53,1  54,1  55,1 
AT 8,1:-3.79670,-1.95460,-0.99097 B  5,1  56,1  57,1  58,1 
AT 9,40:2.82300,3.74899,3.28752 B  10,2  14,1  59,1 C -0.038 
AT 10,40:1.92867,4.02226,4.33310 B  9,2  11,1  60,1 C -0.038 
AT 11,40:0.55009,4.05348,4.07506 B  12,2  10,1  61,1 C -0.038 
AT 12,40:0.07183,3.81229,2.77736 B  11,2  13,1  62,1 C -0.038 
AT 13,40:0.95900,3.53521,1.72095 B  14,2  12,1  15,1 C -0.073 
AT 14,40:2.33905,3.50647,1.99198 B  13,2  9,1  63,1 C -0.038 
AT 15,19:0.29493,3.21312,-0.00038 B  13,1  18,1  23,1  28,1 C 0.169 
AT 16,40:3.36598,1.36459,-2.13624 B  17,2  21,1  64,1 C -0.038 
AT 17,40:2.29648,1.61102,-1.26151 B  16,2  18,1  65,1 C -0.038 
AT 18,40:1.70115,2.88298,-1.19071 B  19,2  17,1  15,1 C -0.073 
AT 19,40:2.21384,3.91108,-2.00276 B  18,2  20,1  66,1 C -0.038 
AT 20,40:3.28270,3.67036,-2.88034 B  21,2  19,1  67,1 C -0.038 
AT 21,40:3.86056,2.39402,-2.95048 B  20,2  16,1  68,1 C -0.038 
AT 22,40:-0.41247,5.99411,-0.14250 B  23,2  27,1  69,1 C -0.038 
AT 23,40:-0.68485,4.69449,-0.60588 B  22,2  24,1  15,1 C -0.073 
AT 24,40:-1.68818,4.52280,-1.57810 B  25,2  23,1  70,1 C -0.038 
AT 25,40:-2.41938,5.61888,-2.06166 B  24,2  26,1  71,1 C -0.038 
AT 26,40:-2.14769,6.90904,-1.58240 B  27,2  25,1  72,1 C -0.038 
AT 27,40:-1.14059,7.09432,-0.62283 B  26,2  22,1  73,1 C -0.038 
AT 28,35:-0.75897,1.93826,0.02985 B  15,1  2,1  74,1  75,1 C 0.109 
AT 29,40:3.38783,-2.49513,-2.93634 B  30,2  34,1  76,1 C -0.038 
AT 30,40:2.66955,-2.72524,-4.11898 B  29,2  31,1  77,1 C -0.038 
AT 31,40:1.29426,-2.99281,-4.05260 B  32,2  30,1  78,1 C -0.038 
AT 32,40:0.64522,-3.02983,-2.80865 B  31,2  33,1  79,1 C -0.038 
AT 33,40:1.35517,-2.80301,-1.61484 B  34,2  32,1  35,1 C -0.073 
AT 34,40:2.73311,-2.53252,-1.69499 B  33,2  29,1  80,1 C -0.038 
AT 35,19:0.45827,-2.84565,0.02964 B  33,1  38,1  43,1  48,1 C 0.169 
AT 36,40:3.18389,-1.36702,2.82922 B  37,2  41,1  81,1 C -0.038 
AT 37,40:2.26319,-1.47070,1.77480 B  36,2  38,1  82,1 C -0.038 
AT 38,40:1.67331,-2.70457,1.44745 B  39,2  37,1  35,1 C -0.073 
AT 39,40:2.04357,-3.84097,2.19012 B  38,2  40,1  83,1 C -0.038 
AT 40,40:2.96418,-3.74503,3.24549 B  41,2  39,1  84,1 C -0.038 
AT 41,40:3.53545,-2.50535,3.56942 B  40,2  36,1  85,1 C -0.038 
AT 42,40:-0.21514,-5.57240,-0.61079 B  43,2  47,1  86,1 C -0.038 
AT 43,40:-0.48645,-4.45879,0.20455 B  42,2  44,1  35,1 C -0.073 
AT 44,40:-1.47516,-4.58161,1.19806 B  45,2  43,1  87,1 C -0.038 
AT 45,40:-2.19357,-5.77608,1.36092 B  44,2  46,1  88,1 C -0.038 
AT 46,40:-1.92333,-6.87474,0.53183 B  47,2  45,1  89,1 C -0.038 
AT 47,40:-0.92935,-6.77079,-0.45285 B  46,2  42,1  90,1 C -0.038 
AT 48,35:-0.66411,-1.62769,0.06145 B  35,1  2,1  91,1  92,1 C 0.109 
AT 49,5:-3.33196,1.18725,0.06018 B  3,1 C 0.038 
AT 50,5:-6.25622,-0.93974,-0.24427 B  6,1 
AT 51,5:-5.41888,0.28680,-1.25293 B  6,1 
AT 52,5:-5.68578,0.58579,0.50159 B  6,1 
AT 53,5:-4.92004,-2.27688,1.53224 B  7,1 
AT 54,5:-4.33333,-0.73597,2.25026 B  7,1 
AT 55,5:-3.15945,-1.98753,1.72704 B  7,1 
AT 56,5:-4.62101,-2.70300,-1.02320 B  8,1 
AT 57,5:-2.86311,-2.52025,-0.77917 B  8,1 
AT 58,5:-3.70298,-1.51645,-2.01070 B  8,1 
AT 59,5:3.90800,3.72305,3.48437 B  9,1 C 0.038 
AT 60,5:2.30689,4.21162,5.35173 B  10,1 C 0.038 
AT 61,5:-0.15850,4.26793,4.89266 B  11,1 C 0.038 
AT 62,5:-1.01557,3.84193,2.59432 B  12,1 C 0.038 
AT 63,5:3.06191,3.29273,1.18737 B  14,1 C 0.038 
AT 64,5:3.81916,0.36033,-2.18268 B  16,1 C 0.038 
AT 65,5:1.92578,0.78878,-0.62897 B  17,1 C 0.038 
AT 66,5:1.77938,4.92372,-1.96135 B  19,1 C 0.038 
AT 67,5:3.67063,4.48574,-3.51383 B  20,1 C 0.038 
AT 68,5:4.70118,2.20197,-3.63822 B  21,1 C 0.038 
AT 69,5:0.37861,6.16140,0.60753 B  22,1 C 0.038 
AT 70,5:-1.91698,3.52013,-1.97592 B  24,1 C 0.038 
AT 71,5:-3.20536,5.46740,-2.82059 B  25,1 C 0.038 
AT 72,5:-2.71887,7.77331,-1.96100 B  26,1 C 0.038 
AT 73,5:-0.91896,8.10738,-0.24706 B  27,1 C 0.038 
AT 74,20:-0.99174,2.12202,0.57589 B  28,1 C -0.100 
AT 75,20:-0.97577,2.09854,-0.53021 B  28,1 C -0.100 
AT 76,5:4.46914,-2.28233,-2.98269 B  29,1 C 0.038 
AT 77,5:3.18257,-2.69467,-5.09485 B  30,1 C 0.038 
AT 78,5:0.72253,-3.17296,-4.97844 B  31,1 C 0.038 
AT 79,5:-0.43735,-3.24046,-2.77861 B  32,1 C 0.038 
AT 80,5:3.32055,-2.34551,-0.78117 B  34,1 C 0.038 
AT 81,5:3.63238,-0.38944,3.07450 B  36,1 C 0.038 
AT 82,5:2.00595,-0.56446,1.20404 B  37,1 C 0.038 
AT 83,5:1.61190,-4.82780,1.95408 B  39,1 C 0.038 
AT 84,5:3.24018,-4.64508,3.82032 B  40,1 C 0.038 
AT 85,5:4.25932,-2.42698,4.39791 B  41,1 C 0.038 
AT 86,5:0.56413,-5.51772,-1.38863 B  42,1 C 0.038 
AT 87,5:-1.69745,-3.73359,1.86557 B  44,1 C 0.038 
AT 88,5:-2.96837,-5.85200,2.14229 B  45,1 C 0.038 
AT 89,5:-2.48444,-7.81600,0.65709 B  46,1 C 0.038 
AT 90,5:-0.70779,-7.63363,-1.10330 B  47,1 C 0.038 
AT 91,20:-0.87454,-1.81212,-0.49454 B  48,1 C -0.100 
AT 92,20:-0.87719,-1.81273,0.61398 B  48,1 C -0.100 
}
{PCM CAT - 2  WI2(OSiPh3)2(CHCMe3)                             
NA  92
FL EINT4 UV1 
 CO FILE osb                 
AT 1,61:-1.05421,0.31037,2.80080 B  2,1 C -0.151 
AT 2,31:-1.17354,0.11927,0.05819 B  1,1  3,2  4,1  28,1  48,1 C 0.651 
AT 3,2:-3.05429,0.09010,0.02918 B  2,2  5,1  49,1 C -0.101 
AT 4,61:-0.97091,-0.06990,-2.68208 B  2,1 C -0.151 
AT 5,1:-4.12643,-0.97479,0.07583 B  3,1  6,1  7,1  8,1 
AT 6,1:-5.53450,-0.35020,0.01273 B  5,1  50,1  51,1  52,1 
AT 7,1:-3.97272,-1.75841,1.39191 B  5,1  53,1  54,1  55,1 
AT 8,1:-3.93330,-1.91963,-1.12478 B  5,1  56,1  57,1  58,1 
AT 9,40:2.78709,3.63172,3.21269 B  10,2  14,1  59,1 C -0.038 
AT 10,40:1.89800,3.67120,4.29703 B  9,2  11,1  60,1 C -0.038 
AT 11,40:0.51972,3.54524,4.06813 B  12,2  10,1  61,1 C -0.038 
AT 12,40:0.03626,3.37892,2.76080 B  11,2  13,1  62,1 C -0.038 
AT 13,40:0.91898,3.33265,1.66605 B  14,2  12,1  15,1 C -0.073 
AT 14,40:2.29837,3.46639,1.90694 B  13,2  9,1  63,1 C -0.038 
AT 15,19:0.24650,3.12734,-0.06972 B  13,1  18,1  23,1  28,1 C 0.169 
AT 16,40:3.06799,1.14454,-2.41807 B  17,2  21,1  64,1 C -0.038 
AT 17,40:2.00933,1.42172,-1.53861 B  16,2  18,1  65,1 C -0.038 
AT 18,40:1.63558,2.74946,-1.26431 B  19,2  17,1  15,1 C -0.073 
AT 19,40:2.35576,3.79434,-1.87179 B  18,2  20,1  66,1 C -0.038 
AT 20,40:3.41446,3.52154,-2.75202 B  21,2  19,1  67,1 C -0.038 
AT 21,40:3.77151,2.19332,-3.02870 B  20,2  16,1  68,1 C -0.038 
AT 22,40:-0.34492,5.93777,-0.05186 B  23,2  27,1  69,1 C -0.038 
AT 23,40:-0.63568,4.68599,-0.62321 B  22,2  24,1  15,1 C -0.073 
AT 24,40:-1.58490,4.62231,-1.66029 B  25,2  23,1  70,1 C -0.038 
AT 25,40:-2.24528,5.77835,-2.10477 B  24,2  26,1  71,1 C -0.038 
AT 26,40:-1.95612,7.01999,-1.51929 B  27,2  25,1  72,1 C -0.038 
AT 27,40:-1.00243,7.09732,-0.49275 B  26,2  22,1  73,1 C -0.038 
AT 28,35:-0.86422,1.90444,-0.06195 B  15,1  2,1  74,1  75,1 C 0.109 
AT 29,40:3.29652,-3.03105,-2.92149 B  30,2  34,1  76,1 C -0.038 
AT 30,40:2.63246,-2.49841,-4.03663 B  29,2  31,1  77,1 C -0.038 
AT 31,40:1.30767,-2.05493,-3.90856 B  32,2  30,1  78,1 C -0.038 
AT 32,40:0.65347,-2.14182,-2.66979 B  31,2  33,1  79,1 C -0.038 
AT 33,40:1.31424,-2.66257,-1.54171 B  34,2  32,1  35,1 C -0.073 
AT 34,40:2.63835,-3.11502,-1.68438 B  33,2  29,1  80,1 C -0.038 
AT 35,19:0.42053,-2.79741,0.09787 B  33,1  38,1  43,1  48,1 C 0.169 
AT 36,40:2.82025,-1.11234,3.06497 B  37,2  41,1  81,1 C -0.038 
AT 37,40:1.89869,-1.28351,2.01944 B  36,2  38,1  82,1 C -0.038 
AT 38,40:1.62532,-2.56546,1.50931 B  39,2  37,1  35,1 C -0.073 
AT 39,40:2.30634,-3.67041,2.05195 B  38,2  40,1  83,1 C -0.038 
AT 40,40:3.22816,-3.50385,3.09714 B  41,2  39,1  84,1 C -0.038 
AT 41,40:3.48529,-2.22226,3.60725 B  40,2  36,1  85,1 C -0.038 
AT 42,40:-0.30506,-5.44736,-0.74236 B  43,2  47,1  86,1 C -0.038 
AT 43,40:-0.42212,-4.46346,0.25564 B  42,2  44,1  35,1 C -0.073 
AT 44,40:-1.19688,-4.74697,1.39537 B  45,2  43,1  87,1 C -0.038 
AT 45,40:-1.84302,-5.98483,1.53693 B  44,2  46,1  88,1 C -0.038 
AT 46,40:-1.71963,-6.95906,0.53513 B  47,2  45,1  89,1 C -0.038 
AT 47,40:-0.94858,-6.68759,-0.60522 B  46,2  42,1  90,1 C -0.038 
AT 48,35:-0.76122,-1.64500,0.14312 B  35,1  2,1  91,1  92,1 C 0.109 
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AT 54,5:-4.08976,-1.08967,2.27534 B  7,1 
AT 55,5:-2.97277,-2.24030,1.46895 B  7,1 
AT 56,5:-4.71164,-2.71638,-1.13913 B  8,1 
AT 57,5:-2.94444,-2.42969,-1.09988 B  8,1 
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AT 59,5:3.87162,3.73257,3.38662 B  9,1 C 0.038 
AT 60,5:2.28021,3.80208,5.32334 B  10,1 C 0.038 
AT 61,5:-0.18365,3.57777,4.91716 B  11,1 C 0.038 
AT 62,5:-1.05125,3.28408,2.60272 B  12,1 C 0.038 
AT 63,5:3.01616,3.44183,1.07036 B  14,1 C 0.038 
AT 64,5:3.34853,0.09858,-2.62774 B  16,1 C 0.038 
AT 65,5:1.47399,0.58051,-1.06732 B  17,1 C 0.038 
AT 66,5:2.09413,4.84529,-1.66313 B  19,1 C 0.038 
AT 67,5:3.96748,4.35076,-3.22445 B  20,1 C 0.038 
AT 68,5:4.60356,1.97457,-3.71891 B  21,1 C 0.038 
AT 69,5:0.40459,6.02038,0.75298 B  22,1 C 0.038 
AT 70,5:-1.82430,3.65773,-2.13855 B  24,1 C 0.038 
AT 71,5:-2.98976,5.71201,-2.91595 B  25,1 C 0.038 
AT 72,5:-2.47205,7.93083,-1.86676 B  26,1 C 0.038 
AT 73,5:-0.76748,8.07195,-0.03285 B  27,1 C 0.038 
AT 74,20:-1.14959,2.12327,0.44293 B  28,1 C -0.100 
AT 75,20:-1.01731,2.02061,-0.65368 B  28,1 C -0.100 
AT 76,5:4.33656,-3.38543,-3.01785 B  29,1 C 0.038 
AT 77,5:3.14787,-2.43141,-5.00941 B  30,1 C 0.038 
AT 78,5:0.77878,-1.63909,-4.78261 B  31,1 C 0.038 
AT 79,5:-0.38971,-1.79204,-2.59616 B  32,1 C 0.038 
AT 80,5:3.17672,-3.54099,-0.82144 B  34,1 C 0.038 
AT 81,5:3.02253,-0.10186,3.45911 B  36,1 C 0.038 
AT 82,5:1.38997,-0.39642,1.60547 B  37,1 C 0.038 
AT 83,5:2.12116,-4.68515,1.66120 B  39,1 C 0.038 
AT 84,5:3.75215,-4.37935,3.51616 B  40,1 C 0.038 
AT 85,5:4.20980,-2.08751,4.42790 B  41,1 C 0.038 
AT 86,5:0.29474,-5.25551,-1.64747 B  42,1 C 0.038 
AT 87,5:-1.30435,-3.99458,2.19464 B  44,1 C 0.038 
AT 88,5:-2.44725,-6.19223,2.43608 B  45,1 C 0.038 
AT 89,5:-2.22568,-7.93308,0.64347 B  46,1 C 0.038 
AT 90,5:-0.84858,-7.45033,-1.39571 B  47,1 C 0.038 
AT 91,20:-1.03503,-1.87036,-0.36416 B  48,1 C -0.100 
AT 92,20:-0.89836,-1.78313,0.73294 B  48,1 C -0.100 
}


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