MT from job 807 (LKU-21-SHH) GPU
1.0
17.11000000 0.00000000 0.00000000
0.00000000 17.11000000 0.00000000
0.00000000 0.00000000 17.11000000
Si C O H
69 60 87 166
Direct
0.04058895 0.08607285 0.99489296 # 1 Si1
0.26273906 0.08648317 0.38413800 # 2 Si2
0.98558971 0.27545382 0.03930690 # 3 Si3
0.31151005 0.24086318 0.29460973 # 4 Si4
0.09933878 0.10638161 0.52507830 # 5 Si5
0.27889345 0.10681665 0.78608032 # 6 Si6
0.09689015 0.27319352 0.61830983 # 7 Si7
0.27079146 0.27022932 0.69988598 # 8 Si8
0.01904262 0.46013720 0.98967013 # 9 Si9
0.25493581 0.41742288 0.35899046 # 10 Si10
0.06863579 0.59601532 0.12969871 # 11 Si11
0.24664770 0.55457465 0.21892163 # 12 Si12
0.08769080 0.37739830 0.46286283 # 13 Si13
0.28893153 0.39747741 0.84478785 # 14 Si14
0.29277267 0.58105825 0.81309626 # 15 Si16
0.07978631 0.77248518 0.00404710 # 16 Si17
0.25560132 0.80393552 0.41440196 # 17 Si18
0.09771454 0.92639867 0.12837733 # 18 Si19
0.23951598 0.93143435 0.27228553 # 19 Si20
0.08159878 0.85267709 0.46667553 # 20 Si21
0.25619946 0.75964238 0.86396619 # 21 Si22
0.09225393 0.94489020 0.62613379 # 22 Si23
0.26705687 0.92685289 0.72429059 # 23 Si24
0.40293768 0.11947093 0.91628769 # 24 Si25
0.58207797 0.09275380 0.38143516 # 25 Si26
0.41216231 0.30541803 0.17157116 # 26 Si27
0.56918188 0.23637736 0.24919293 # 27 Si28
0.42346756 0.08570248 0.49197845 # 28 Si29
0.57609226 0.12147293 0.85329230 # 29 Si30
0.43917160 0.25414538 0.58254480 # 30 Si31
0.57215693 0.25694750 0.72459139 # 31 Si32
0.42320835 0.40888926 0.01928106 # 32 Si33
0.58371442 0.42861767 0.32851584 # 33 Si34
0.40904425 0.57779206 0.11722882 # 34 Si35
0.57204376 0.59215291 0.22276020 # 35 Si36
0.44818146 0.40096430 0.46015118 # 36 Si37
0.43637761 0.65320584 0.66455409 # 37 Si39
0.59679006 0.66219994 0.74923425 # 38 Si40
0.41881183 0.71185349 0.96818860 # 39 Si41
0.60524974 0.76895524 0.37767660 # 40 Si42
0.41422564 0.93017658 0.19505040 # 41 Si43
0.58334183 0.93200060 0.27258381 # 42 Si44
0.42337660 0.79563732 0.51175702 # 43 Si45
0.59588187 0.80470123 0.85985820 # 44 Si46
0.42672040 0.94410839 0.62140370 # 45 Si47
0.55905352 0.96474263 0.75953398 # 46 Si48
0.71936689 0.06938322 0.97507174 # 47 Si49
0.93085913 0.07679537 0.43924210 # 48 Si50
0.82130519 0.19132647 0.08730894 # 49 Si51
0.89727710 0.17522532 0.27196876 # 50 Si52
0.75294126 0.10437968 0.52270032 # 51 Si53
0.90050720 0.00953350 0.90905726 # 52 Si54
0.75979443 0.22597811 0.66604567 # 53 Si55
0.92798672 0.29233582 0.71341460 # 54 Si56
0.77508242 0.46534621 0.98333943 # 55 Si57
0.99175171 0.32304286 0.32561438 # 56 Si58
0.70850754 0.61222426 0.08307590 # 57 Si59
0.97940522 0.59892957 0.30073847 # 58 Si60
0.89399014 0.47644077 0.83518718 # 59 Si62
0.71932016 0.70724218 0.64630516 # 60 Si63
0.87114546 0.65842241 0.75245038 # 61 Si64
0.73580375 0.79080203 0.97920945 # 62 Si65
0.93527318 0.76089306 0.39563578 # 63 Si66
0.69710819 0.94810838 0.11588087 # 64 Si67
0.83650713 0.77996649 0.25065827 # 65 Si68
0.77051278 0.77122309 0.49451002 # 66 Si69
0.91343982 0.77443438 0.89035783 # 67 Si70
0.79533913 0.91861471 0.62265187 # 68 Si71
0.94333000 0.93064218 0.74361749 # 69 Si72
0.08043854 0.03340184 0.09059314 # 70 C18
0.05445867 0.19896038 0.00028705 # 71 C28
0.23640597 0.31785413 0.31428476 # 72 C27
0.18800905 0.12589163 0.45875993 # 73 C25
0.34090796 0.29537092 0.61833849 # 74 C19
0.99516947 0.53119908 0.07212418 # 75 C11
0.16391246 0.53765080 0.14472587 # 76 C9
0.16651695 0.44322721 0.42407588 # 77 C5
0.00363847 0.49274149 0.53505762 # 78 C37
0.23020563 0.67345676 0.79298636 # 79 C3
0.37279307 0.58869985 0.73186211 # 80 C21
0.98981081 0.49635175 0.88888697 # 81 C14
0.08311643 0.70182941 0.09199528 # 82 C8
0.27212475 0.86592667 0.82003156 # 83 C13
0.18200260 0.89468638 0.66260729 # 84 C1
0.17603233 0.75445554 0.94867313 # 85 C20
0.61348192 0.33554728 0.27467396 # 86 C23
0.67272987 0.29045927 0.68291922 # 87 C29
0.49799545 0.17140134 0.90980252 # 88 C17
0.61456258 0.67400282 0.30466578 # 89 C35
0.34142574 0.42644389 0.43195945 # 90 C31
0.38181619 0.39429404 0.91226183 # 91 C32
0.50614980 0.75403972 0.43936985 # 92 C38
0.38643599 0.72325096 0.59117607 # 93 C6
0.51372412 0.75241647 0.90583443 # 94 C4
0.92439452 0.08433441 0.32756214 # 95 C22
0.89243669 0.14922907 0.16019247 # 96 C26
0.85573857 0.13570625 0.49202492 # 97 C15
0.68100016 0.11545902 0.43188189 # 98 C10
0.74123134 0.00650998 0.57757875 # 99 C30
0.90033287 0.36916712 0.79497445 # 100 C7
0.79141855 0.02372205 0.90647480 # 101 C2
0.68738740 0.40900556 0.44797477 # 102 C
0.86171278 0.54844224 0.75633335 # 103 C16
0.68817647 0.69391303 0.01009558 # 104 C24
0.90859016 0.83068163 0.31720083 # 105 C12
0.73383862 0.85179925 0.07411047 # 106 C34
0.95739331 0.83960806 0.80757658 # 107 C33
0.39788196 0.24302374 0.35869275 # 108 C36
0.20176901 0.13232717 0.85741817 # 109 C73
0.20498376 0.36771299 0.90733432 # 110 C111
0.27386863 0.57204621 0.92232533 # 111 C150
0.07812604 0.92376119 0.38459936 # 112 C190
0.41377040 0.39855747 0.22514929 # 113 C231
0.44612048 0.61218897 0.92475254 # 114 C273
0.43009211 0.92495502 0.09056771 # 115 C316
0.90638509 0.97524726 0.47040073 # 116 C360
0.76438736 0.27930597 0.10926195 # 117 C405
0.92594896 0.93349880 0.98259832 # 118 C451
0.77905956 0.15278553 0.74464094 # 119 C498
0.03363078 0.38498513 0.24680470 # 120 C546
0.88515888 0.54768153 0.28334389 # 121 C595
0.64346066 0.78516610 0.62625616 # 122 C645
0.88715575 0.75659749 0.15655877 # 123 C696
0.74826247 0.88937758 0.71672106 # 124 C748
0.25386459 0.69763092 0.39567407 # 125 C53
0.48072343 0.47921147 0.52755366 # 126 C107
0.77551051 0.99059726 0.17867400 # 127 C162
0.80238637 0.22080306 0.29979956 # 128 C56
0.66634795 0.39703657 0.89264891 # 129 C59
0.27230100 0.15353282 0.31528298 # 130 O2
0.33755151 0.24948580 0.20063684 # 131 O5
0.02110044 0.09935727 0.46941571 # 132 O8
0.10662449 0.03121573 0.58509322 # 133 O9
0.28035038 0.17643823 0.71992217 # 134 O10
0.09002910 0.18426310 0.58239463 # 135 O11
0.29070493 0.32768576 0.77504106 # 136 O12
0.17547625 0.28136778 0.67391955 # 137 O14
0.95252464 0.08193130 0.95180518 # 138 O16
0.98297029 0.36517361 0.00408213 # 139 O17
0.25377528 0.48380891 0.28608919 # 140 O18
0.33042744 0.56660578 0.17361326 # 141 O21
0.05723883 0.31370319 0.39653662 # 142 O24
0.11193539 0.33289845 0.54391143 # 143 O25
0.27451404 0.48260226 0.79807488 # 144 O26
0.00713199 0.43032769 0.47932930 # 145 O27
0.24602929 0.85459501 0.32976726 # 146 O34
0.09625668 0.86038495 0.05590958 # 147 O35
0.23775733 0.00839125 0.32941253 # 148 O36
0.32779466 0.93392563 0.22677109 # 149 O37
0.17524026 0.92757718 0.19768358 # 150 O38
0.17505443 0.82238935 0.46663328 # 151 O39
0.01249879 0.78574820 0.44964326 # 152 O40
0.06111575 0.88725332 0.55395012 # 153 O43
0.26066144 0.02058344 0.74812598 # 154 O44
0.34431328 0.92097592 0.66456322 # 155 O45
0.99217497 0.76720294 0.95376853 # 156 O48
0.56435189 0.16843516 0.32112024 # 157 O50
0.49030916 0.25049690 0.19473115 # 158 O54
0.50433894 0.07839096 0.43757874 # 159 O55
0.34645826 0.07246155 0.43273041 # 160 O56
0.42119667 0.01977802 0.56189606 # 161 O57
0.59448366 0.16957703 0.77218327 # 162 O58
0.42073045 0.17078073 0.53470161 # 163 O59
0.53526759 0.31692668 0.78357958 # 164 O60
0.51118100 0.24010708 0.64432680 # 165 O62
0.36457013 0.10331302 0.82912200 # 166 O64
0.40215245 0.33180425 0.07838033 # 167 O65
0.57587268 0.50663774 0.27070170 # 168 O66
0.41174894 0.49235125 0.06800786 # 169 O67
0.63786630 0.59752517 0.14961683 # 170 O69
0.48546622 0.59061289 0.17940244 # 171 O70
0.50652691 0.40716252 0.38230218 # 172 O71
0.46061627 0.31829124 0.51068382 # 173 O73
0.59123890 0.58595092 0.80706664 # 174 O74
0.63193774 0.73664145 0.79811218 # 175 O76
0.65925446 0.63819818 0.67846061 # 176 O77
0.51138288 0.68973013 0.71448683 # 177 O78
0.51869958 0.40470255 0.00472480 # 178 O79
0.40187253 0.65459403 0.06304419 # 179 O81
0.60304668 0.85190282 0.32196446 # 180 O82
0.59428192 0.01183456 0.32463966 # 181 O84
0.62389491 0.93633735 0.18419478 # 182 O85
0.48534941 0.92705851 0.25434430 # 183 O86
0.34111907 0.82119321 0.45950028 # 184 O88
0.57083488 0.88161856 0.80618801 # 185 O90
0.45299654 0.87202198 0.56275943 # 186 O91
0.54678461 0.03260247 0.82641742 # 187 O92
0.48997599 0.95820230 0.69232699 # 188 O94
0.33798288 0.73930402 0.91140091 # 189 O96
0.67906968 0.01191757 0.04339373 # 190 O97
0.77189760 0.13492056 0.02950130 # 191 O99
0.96925473 0.23889932 0.28488665 # 192 O100
0.73609247 0.17690566 0.58522754 # 193 O107
0.01331891 0.29925787 0.66275606 # 194 O109
0.84785301 0.27583679 0.65941707 # 195 O110
0.65218102 0.10880861 0.91813714 # 196 O112
0.83586673 0.43435516 0.05126059 # 197 O113
0.72678801 0.53690485 0.02441010 # 198 O115
0.96095100 0.67978720 0.35075451 # 199 O116
0.02576446 0.61312776 0.21681279 # 200 O117
0.91118013 0.35966756 0.36390372 # 201 O119
0.65602085 0.45587242 0.38658937 # 202 O120
0.89185671 0.69316889 0.84102426 # 203 O124
0.94894815 0.67960685 0.69803499 # 204 O125
0.79527471 0.70196147 0.70828800 # 205 O126
0.82405938 0.48670352 0.90331654 # 206 O127
0.71558413 0.39362518 0.96067015 # 207 O128
0.85278456 0.75132897 0.44720076 # 208 O135
0.69069596 0.77635140 0.43352875 # 209 O136
0.75642555 0.69766540 0.55637114 # 210 O137
0.79055947 0.85025069 0.54947408 # 211 O139
0.92543166 0.99685384 0.81447320 # 212 O140
0.02811864 0.94950204 0.69909019 # 213 O141
0.88414722 0.93263596 0.66532498 # 214 O142
0.82871806 0.78842032 0.94106578 # 215 O143
0.67467298 0.82767654 0.91357361 # 216 O144
0.98886717 0.28073107 0.12572272 # 217 H2
0.09596749 0.05519278 0.93613093 # 218 H4
0.23060736 0.62810302 0.26133744 # 219 H5
0.02189985 0.47262596 0.59345293 # 220 H7
0.10423690 0.44634098 0.99156546 # 221 H8
0.94281260 0.51313945 0.53821854 # 222 H9
0.41259059 0.04232844 0.95674188 # 223 H11
0.34594106 0.16597829 0.96407606 # 224 H12
0.62592589 0.19869775 0.19446819 # 225 H13
0.47248292 0.59420385 0.61254638 # 226 H14
0.41105948 0.78094081 0.02386169 # 227 H16
0.62970318 0.98572083 0.71527672 # 228 H17
0.89818620 0.24113537 0.02716714 # 229 H18
0.94130083 0.22112564 0.76203462 # 230 H19
0.03410688 0.55350200 0.35108743 # 231 H20
0.77990587 0.62386451 0.13126133 # 232 H22
0.71149217 0.44821749 0.49286388 # 233 H23
0.73517613 0.37170993 0.42590834 # 234 H24
0.76616859 0.83036202 0.23963439 # 235 H25
0.03126630 0.90658429 0.18090676 # 236 H26
0.80608853 0.70660702 0.28650013 # 237 H27
0.05444621 0.06045756 0.14338026 # 238 H1
0.11094450 0.21218037 0.02893349 # 239 H3
0.19196022 0.29088980 0.35236648 # 240 H6
0.16337997 0.17584019 0.42554980 # 241 H10
0.35342496 0.35815541 0.62744453 # 242 H15
0.94783132 0.57008609 0.05175009 # 243 H21
0.14371604 0.47664518 0.15180336 # 244 H28
0.13268843 0.48614486 0.38942697 # 245 H36
0.16707275 0.66284339 0.80162742 # 246 H45
0.33685510 0.55751559 0.68732122 # 247 H55
0.03763588 0.47808536 0.84940519 # 248 H66
0.04575302 0.73305372 0.13441762 # 249 H78
0.33002369 0.87990094 0.84544684 # 250 H91
0.15774011 0.84220349 0.69160331 # 251 H105
0.17566200 0.68974097 0.95337666 # 252 H120
0.63018332 0.35508459 0.21515235 # 253 H136
0.66072778 0.32079167 0.62715746 # 254 H153
0.49005969 0.22848502 0.88000098 # 255 H171
0.66755447 0.69167857 0.27194815 # 256 H190
0.34475461 0.49106047 0.43788743 # 257 H210
0.40096354 0.33286164 0.90354350 # 258 H231
0.34718711 0.68149669 0.56084598 # 259 H253
0.54695377 0.69721085 0.91073302 # 260 H276
0.98123793 0.06432437 0.30420124 # 261 H300
0.88733825 0.08533212 0.15647174 # 262 H325
0.85039361 0.19592047 0.46970564 # 263 H351
0.72087099 0.09834873 0.38367077 # 264 H378
0.69837536 0.97422794 0.54128839 # 265 H406
0.93144094 0.34074688 0.84433911 # 266 H435
0.78002724 0.05587629 0.85176133 # 267 H465
0.79874234 0.53463374 0.75080497 # 268 H496
0.67808652 0.66119278 0.95524731 # 269 H528
0.88234501 0.88369471 0.34205219 # 270 H561
0.71214871 0.80802719 0.11638280 # 271 H595
0.97657016 0.79200550 0.76818845 # 272 H630
0.13964079 0.06017452 0.08778793 # 273 H37
0.06339660 0.21252619 0.93767857 # 274 H74
0.20602535 0.32919106 0.25852805 # 275 H112
0.22936323 0.15370450 0.50022079 # 276 H151
0.30635185 0.29344666 0.56364501 # 277 H191
0.96746716 0.49645477 0.11900183 # 278 H232
0.19302223 0.53840398 0.08688743 # 279 H274
0.18887252 0.47711811 0.47433587 # 280 H317
0.23738925 0.69278548 0.73191853 # 281 H361
0.41686216 0.54372391 0.74711237 # 282 H407
0.99464675 0.56069647 0.89382468 # 283 H453
0.14303383 0.71516911 0.11299426 # 284 H500
0.23084855 0.90057299 0.85624367 # 285 H548
0.20936196 0.87189813 0.60871300 # 286 H597
0.21449329 0.77147799 0.99816160 # 287 H647
0.67007338 0.32087090 0.30243699 # 288 H698
0.68889597 0.33714353 0.72449223 # 289 H750
0.51755531 0.18310594 0.97011433 # 290 H803
0.63702014 0.62997065 0.34663625 # 291 H857
0.31064640 0.40921804 0.48643779 # 292 H912
0.42708205 0.42700987 0.87949903 # 293 H968
0.34637862 0.76287065 0.62305505 # 294 H1025
0.48132666 0.74333679 0.85015201 # 295 H1083
0.88207005 0.03841123 0.31075087 # 296 H1142
0.95207601 0.16218327 0.13922312 # 297 H1202
0.88202711 0.14361581 0.55072111 # 298 H1263
0.68090622 0.18016504 0.42827054 # 299 H1325
0.70557396 0.02678847 0.62775339 # 300 H1388
0.83922978 0.34823549 0.80207707 # 301 H1452
0.76940684 0.96400402 0.89434132 # 302 H1517
0.88796613 0.52875098 0.70068861 # 303 H1583
0.62993340 0.71796992 0.02540745 # 304 H1650
0.95960070 0.84825958 0.28223706 # 305 H1718
0.79614578 0.85738168 0.09021736 # 306 H1787
0.01239510 0.85943954 0.83549004 # 307 H1857
0.37919990 0.24499322 0.41989642 # 308 H71
0.43103693 0.18882030 0.35087340 # 309 H72
0.43804497 0.29178398 0.34890956 # 310 H73
0.20888957 0.19328189 0.87637298 # 311 H147
0.14359426 0.12583162 0.83092703 # 312 H148
0.20472692 0.09474536 0.90927007 # 313 H149
0.19953846 0.40683424 0.95775776 # 314 H226
0.14906075 0.36596155 0.87571101 # 315 H227
0.21749992 0.30887862 0.93026524 # 316 H228
0.30066082 0.52044290 0.94918977 # 317 H308
0.28585348 0.62264378 0.95919668 # 318 H309
0.20995323 0.56173118 0.92164645 # 319 H310
0.02030874 0.94776897 0.37247815 # 320 H393
0.11851183 0.97247677 0.39438433 # 321 H394
0.09679042 0.89240838 0.33162509 # 322 H395
0.36338071 0.43312291 0.20638431 # 323 H481
0.41200941 0.39335782 0.28871240 # 324 H482
0.46586472 0.43262460 0.20956283 # 325 H483
0.40603507 0.56547598 0.94060027 # 326 H572
0.45340139 0.61391355 0.86115253 # 327 H573
0.50332452 0.59532797 0.94900262 # 328 H574
0.42109801 0.86288507 0.07035267 # 329 H666
0.38771908 0.96162740 0.05922893 # 330 H667
0.49001707 0.94254428 0.07595004 # 331 H668
0.94049991 0.92736030 0.44610901 # 332 H763
0.91357243 0.97235580 0.53420640 # 333 H764
0.84452294 0.96382928 0.45724069 # 334 H765
0.71596595 0.25994729 0.14717005 # 335 H863
0.79796816 0.32491788 0.13924181 # 336 H864
0.73895927 0.30407132 0.05559309 # 337 H865
0.98773202 0.91668259 0.98075832 # 338 H966
0.88970137 0.88115848 0.98394749 # 339 H967
0.91662158 0.96346523 0.03894146 # 340 H969
0.83296662 0.11958492 0.73348235 # 341 H1073
0.78499767 0.18180086 0.80176247 # 342 H1074
0.72912503 0.11266052 0.74816247 # 343 H1075
0.05649659 0.44022227 0.27024612 # 344 H1182
0.08179588 0.35447355 0.21716712 # 345 H1183
0.98879545 0.39892248 0.20299370 # 346 H1184
0.85164861 0.57586015 0.23627059 # 347 H1294
0.89416091 0.48616728 0.26735590 # 348 H1295
0.84890073 0.54859834 0.33645569 # 349 H1296
0.66168189 0.83776564 0.59520831 # 350 H1409
0.60522106 0.75232892 0.58603085 # 351 H1410
0.60714961 0.80226583 0.67587408 # 352 H1411
0.91438137 0.80876347 0.13066530 # 353 H1527
0.93384869 0.71448410 0.16953454 # 354 H1528
0.84884856 0.72960760 0.11289371 # 355 H1529
0.78021032 0.83940599 0.74133857 # 356 H1648
0.75826064 0.93962491 0.75568026 # 357 H1649
0.68637420 0.87607394 0.71832013 # 358 H1651
0.19945294 0.67940617 0.36709608 # 359 H122
0.30315272 0.67774745 0.35974952 # 360 H123
0.25695827 0.66767330 0.45257899 # 361 H124
0.54179430 0.46977332 0.54534011 # 362 H249
0.47688062 0.53720950 0.50024506 # 363 H250
0.44522847 0.47988702 0.58102870 # 364 H251
0.78282204 0.95498510 0.23157612 # 365 H379
0.83172234 0.99122052 0.14770017 # 366 H380
0.76028978 0.05035984 0.19667047 # 367 H381
0.79873890 0.23141018 0.36285667 # 368 H131
0.79722568 0.27790282 0.27087894 # 369 H132
0.75221026 0.18469333 0.28214303 # 370 H133
0.92345680 0.39182067 0.40998656 # 371 H155
0.64271473 0.37157863 0.47566052 # 372 H311
0.04089477 0.54210261 0.51690981 # 373 H157
0.93840958 0.69875092 0.64565840 # 374 H315
0.58898261 0.53422931 0.78377247 # 375 H159
0.53566654 0.37525847 0.95914335 # 376 H319
0.87933093 0.40264046 0.03210612 # 377 H480
0.62329599 0.44453240 0.89811907 # 378 H162
0.70139454 0.40698405 0.83949779 # 379 H163
0.63538043 0.34129323 0.88545025 # 380 H164
0.47001727 0.73238496 0.38996947 # 381 H165
0.52186627 0.69898643 0.47016489 # 382 H166