1Number of particles = 2898 2# 3 4A = 1.0 Angstrom 5# 6 7 H0(1,1) = 26.05200 A 8 H0(1,2) = 0 A 9 H0(1,3) = 0 A 10# 11 12 H0(2,1) = 0 A 13 H0(2,2) = 20.31200 A 14 H0(2,3) = 0 A 15# 16 17 H0(3,1) = 0 A 18 H0(3,2) = 0 A 19 H0(3,3) = 48.36270 A 20# 21 22eta(1,1) = 0 23eta(1,2) = 0 24eta(1,3) = 0 25eta(2,2) = 0 26eta(2,3) = 0 27eta(3,3) = 0 28# 29 30# 31# 32# 33 34# 35# 36# 37# 38 39# 40# 41# 42027 ao 0.069474 0.138748 0.758945 0 0 0 43027 ao 0.014923 0.129134 0.958809 0 0 0 44016 oh 0.065544 0.049309 0.736631 0 0 0 45016 oh 0.011496 0.043877 0.938154 0 0 0 46016 oh 0.004118 0.167269 0.739141 0 0 0 47016 oh 0.953916 0.159951 0.939737 0 0 0 48016 oh 0.113656 0.176060 0.736358 0 0 0 49016 oh 0.058993 0.173345 0.935437 0 0 0 50016 oh 0.118942 0.092438 0.780086 0 0 0 51016 oh 0.068183 0.079017 0.982122 0 0 0 52016 oh 0.014450 0.091879 0.782923 0 0 0 53016 oh 0.957848 0.091380 0.987175 0 0 0 54016 oh 0.065347 0.214619 0.783818 0 0 0 55016 oh 0.015699 0.203008 0.983691 0 0 0 56027 ao 0.120946 0.012896 0.758201 0 0 0 57027 ao 0.065242 0.999257 0.958369 0 0 0 58001 ho 0.023876 0.044356 0.736242 0 0 0 59001 ho 0.972822 0.048209 0.931852 0 0 0 60001 ho 0.988656 0.213642 0.735204 0 0 0 61001 ho 0.938462 0.208028 0.941581 0 0 0 62027 ao 0.954735 0.124434 0.764204 0 0 0 63027 ao 0.231123 0.121962 0.959198 0 0 0 64001 ho 0.125125 0.183139 0.716501 0 0 0 65001 ho 0.070782 0.172006 0.914860 0 0 0 66001 ho 0.152954 0.119756 0.780062 0 0 0 67001 ho 0.066909 0.077828 0.003041 0 0 0 68001 ho 0.020191 0.040712 0.783166 0 0 0 69001 ho 0.960086 0.047011 0.995741 0 0 0 70001 ho 0.062973 0.210910 0.805350 0 0 0 71001 ho 0.978048 0.213279 0.989016 0 0 0 72016 oh 0.174447 0.035670 0.732301 0 0 0 73016 oh 0.119507 0.028077 0.935079 0 0 0 74016 oh 0.172092 0.221307 0.782499 0 0 0 75016 oh 0.116215 0.216860 0.983536 0 0 0 76016 oh 0.227168 0.164250 0.738278 0 0 0 77016 oh 0.174556 0.164140 0.939145 0 0 0 78016 oh 0.960539 0.041747 0.737553 0 0 0 79016 oh 0.227930 0.049429 0.937413 0 0 0 80016 oh 0.279278 0.197481 0.781591 0 0 0 81016 oh 0.223787 0.198179 0.984444 0 0 0 82016 oh 0.238273 0.077981 0.782890 0 0 0 83016 oh 0.169636 0.074547 0.979939 0 0 0 84001 ho 0.180321 0.031431 0.711741 0 0 0 85001 ho 0.118357 0.042774 0.914402 0 0 0 86027 ao 0.230851 0.244937 0.761345 0 0 0 87027 ao 0.178614 0.243662 0.960307 0 0 0 88001 ho 0.174796 0.213091 0.803970 0 0 0 89001 ho 0.107278 0.172535 0.992480 0 0 0 90001 ho 0.201707 0.127037 0.735581 0 0 0 91001 ho 0.144807 0.129983 0.939349 0 0 0 92001 ho 0.956913 0.039118 0.716612 0 0 0 93001 ho 0.234987 0.049393 0.916141 0 0 0 94001 ho 0.989209 0.223030 0.785821 0 0 0 95001 ho 0.237678 0.222480 0.001565 0 0 0 96001 ho 0.227135 0.078947 0.803737 0 0 0 97001 ho 0.132260 0.084419 0.979917 0 0 0 98027 ao 0.149759 0.004877 0.660094 0 0 0 99027 ao 0.096933 0.005936 0.861127 0 0 0 100016 oh 0.140577 0.181994 0.683623 0 0 0 101016 oh 0.095702 0.170267 0.882885 0 0 0 102016 oh 0.211947 0.039069 0.681229 0 0 0 103016 oh 0.155739 0.039017 0.883282 0 0 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0.098840 0.096349 0.817997 0 0 0 128016 oh 0.036096 0.160767 0.684507 0 0 0 129016 oh 0.985409 0.166116 0.882524 0 0 0 130016 oh 0.042532 0.095456 0.637317 0 0 0 131016 oh 0.984894 0.094794 0.836846 0 0 0 132016 oh 0.975838 0.048211 0.680052 0 0 0 133016 oh 0.256832 0.040639 0.882211 0 0 0 134016 oh 0.258914 0.164100 0.682502 0 0 0 135016 oh 0.203803 0.157562 0.884035 0 0 0 136016 oh 0.267223 0.078864 0.635450 0 0 0 137016 oh 0.208003 0.077598 0.838069 0 0 0 138016 oh 0.979685 0.212589 0.638680 0 0 0 139016 oh 0.252547 0.201489 0.838603 0 0 0 140001 ho 0.027737 0.166305 0.705861 0 0 0 141001 ho 0.974909 0.162621 0.903243 0 0 0 142027 ao 0.979358 0.128325 0.660386 0 0 0 143027 ao 0.263588 0.119106 0.861070 0 0 0 144001 ho 0.048301 0.102087 0.616642 0 0 0 145001 ho 0.998090 0.095688 0.816958 0 0 0 146001 ho 0.005039 0.013525 0.680709 0 0 0 147001 ho 0.962517 0.016011 0.883792 0 0 0 148001 ho 0.252426 0.172702 0.702580 0 0 0 149001 ho 0.199650 0.172751 0.903624 0 0 0 150001 ho 0.260415 0.079107 0.614489 0 0 0 151001 ho 0.171268 0.097067 0.841197 0 0 0 152001 ho 0.990471 0.230177 0.618614 0 0 0 153001 ho 0.253784 0.200991 0.817424 0 0 0 154027 ao 0.064259 0.384813 0.759005 0 0 0 155027 ao 0.009508 0.377876 0.958336 0 0 0 156016 oh 0.069900 0.300040 0.738526 0 0 0 157016 oh 0.014358 0.301182 0.933545 0 0 0 158016 oh 0.007277 0.415018 0.736559 0 0 0 159016 oh 0.948967 0.411296 0.938172 0 0 0 160016 oh 0.118117 0.423999 0.739652 0 0 0 161016 oh 0.051833 0.429198 0.935667 0 0 0 162016 oh 0.118830 0.343245 0.782168 0 0 0 163016 oh 0.068938 0.339228 0.978298 0 0 0 164016 oh 0.014058 0.336065 0.781176 0 0 0 165016 oh 0.956898 0.334093 0.980222 0 0 0 166016 oh 0.065295 0.462145 0.783799 0 0 0 167016 oh 0.011867 0.447527 0.984847 0 0 0 168027 ao 0.121544 0.263630 0.760857 0 0 0 169027 ao 0.066454 0.256470 0.956968 0 0 0 170001 ho 0.040614 0.278159 0.728132 0 0 0 171001 ho 0.977056 0.301966 0.926969 0 0 0 172001 ho 0.994995 0.460419 0.731867 0 0 0 173001 ho 0.931284 0.456505 0.940494 0 0 0 174027 ao 0.951120 0.364412 0.760079 0 0 0 175027 ao 0.225405 0.371151 0.959040 0 0 0 176001 ho 0.123821 0.425340 0.718870 0 0 0 177001 ho 0.056175 0.424013 0.914159 0 0 0 178001 ho 0.149625 0.373120 0.777808 0 0 0 179001 ho 0.089139 0.380902 0.984517 0 0 0 180001 ho 0.034118 0.292629 0.782082 0 0 0 181001 ho 0.960442 0.297312 0.995395 0 0 0 182001 ho 0.060054 0.462945 0.805421 0 0 0 183001 ho 0.014150 0.481749 0.000123 0 0 0 184016 oh 0.180263 0.282575 0.736016 0 0 0 185016 oh 0.123773 0.283431 0.937331 0 0 0 186016 oh 0.173682 0.467784 0.783959 0 0 0 187016 oh 0.118662 0.465930 0.982490 0 0 0 188016 oh 0.233735 0.416889 0.738398 0 0 0 189016 oh 0.173549 0.407035 0.935300 0 0 0 190016 oh 0.951246 0.288378 0.736095 0 0 0 191016 oh 0.228083 0.294369 0.933379 0 0 0 192016 oh 0.287770 0.447160 0.783611 0 0 0 193016 oh 0.225614 0.450502 0.979366 0 0 0 194016 oh 0.238794 0.328173 0.782595 0 0 0 195016 oh 0.182090 0.323923 0.983159 0 0 0 196001 ho 0.186738 0.281406 0.715189 0 0 0 197001 ho 0.128926 0.280798 0.917150 0 0 0 198027 ao 0.234261 0.495269 0.760009 0 0 0 199027 ao 0.179193 0.507441 0.959355 0 0 0 200001 ho 0.163360 0.459096 0.804637 0 0 0 201001 ho 0.134085 0.459324 0.002111 0 0 0 202001 ho 0.206665 0.381512 0.738439 0 0 0 203001 ho 0.144239 0.373736 0.934294 0 0 0 204001 ho 0.963653 0.301070 0.715888 0 0 0 205001 ho 0.230886 0.299366 0.911930 0 0 0 206001 ho 0.988842 0.454861 0.792604 0 0 0 207001 ho 0.247376 0.441055 0.996194 0 0 0 208001 ho 0.221234 0.329873 0.801580 0 0 0 209001 ho 0.154903 0.330738 0.998568 0 0 0 210027 ao 0.146910 0.264474 0.661931 0 0 0 211027 ao 0.095618 0.265119 0.857908 0 0 0 212016 oh 0.145626 0.428848 0.681184 0 0 0 213016 oh 0.084023 0.427511 0.883478 0 0 0 214016 oh 0.207431 0.286811 0.679636 0 0 0 215016 oh 0.153420 0.288988 0.881441 0 0 0 216016 oh 0.101693 0.311058 0.684344 0 0 0 217016 oh 0.048323 0.302648 0.879238 0 0 0 218016 oh 0.092806 0.471593 0.636233 0 0 0 219016 oh 0.035234 0.463900 0.838970 0 0 0 220016 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0.335796 0.838348 0 0 0 244016 oh 0.984471 0.298354 0.683879 0 0 0 245016 oh 0.260195 0.285197 0.881512 0 0 0 246016 oh 0.257370 0.421275 0.679473 0 0 0 247016 oh 0.208588 0.416695 0.885475 0 0 0 248016 oh 0.263949 0.325081 0.634137 0 0 0 249016 oh 0.210387 0.326789 0.837222 0 0 0 250016 oh 0.972596 0.456782 0.636346 0 0 0 251016 oh 0.253881 0.450221 0.837786 0 0 0 252001 ho 0.035602 0.432300 0.702307 0 0 0 253001 ho 0.970453 0.407035 0.905795 0 0 0 254027 ao 0.982211 0.382064 0.660852 0 0 0 255027 ao 0.263504 0.371776 0.861403 0 0 0 256001 ho 0.043152 0.296095 0.633992 0 0 0 257001 ho 0.002213 0.335220 0.817666 0 0 0 258001 ho 0.019651 0.277409 0.680046 0 0 0 259001 ho 0.953087 0.248261 0.880134 0 0 0 260001 ho 0.260759 0.417200 0.700654 0 0 0 261001 ho 0.197544 0.413667 0.906071 0 0 0 262001 ho 0.246743 0.329882 0.615000 0 0 0 263001 ho 0.172229 0.331445 0.833005 0 0 0 264001 ho 0.977725 0.467060 0.615615 0 0 0 265001 ho 0.252123 0.453130 0.817053 0 0 0 266027 ao 0.065408 0.630465 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