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 0.069471 0.138745 0.758946 0 0 0 43027 ao 0.014923 0.129134 0.958809 0 0 0 44016 oh 0.065537 0.049310 0.736631 0 0 0 45016 oh 0.011493 0.043880 0.938154 0 0 0 46016 oh 0.004120 0.167272 0.739140 0 0 0 47016 oh 0.953915 0.159954 0.939738 0 0 0 48016 oh 0.113657 0.176064 0.736360 0 0 0 49016 oh 0.058994 0.173346 0.935437 0 0 0 50016 oh 0.118943 0.092438 0.780086 0 0 0 51016 oh 0.068182 0.079017 0.982121 0 0 0 52016 oh 0.014451 0.091876 0.782924 0 0 0 53016 oh 0.957850 0.091383 0.987173 0 0 0 54016 oh 0.065348 0.214620 0.783817 0 0 0 55016 oh 0.015696 0.203010 0.983689 0 0 0 56027 ao 0.120945 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0.279278 0.197483 0.781590 0 0 0 81016 oh 0.223788 0.198180 0.984443 0 0 0 82016 oh 0.238269 0.077980 0.782891 0 0 0 83016 oh 0.169645 0.074545 0.979940 0 0 0 84001 ho 0.180344 0.031433 0.711708 0 0 0 85001 ho 0.118372 0.042752 0.914415 0 0 0 86027 ao 0.230851 0.244938 0.761344 0 0 0 87027 ao 0.178612 0.243664 0.960307 0 0 0 88001 ho 0.174777 0.213101 0.803946 0 0 0 89001 ho 0.107259 0.172542 0.992473 0 0 0 90001 ho 0.201670 0.127001 0.735577 0 0 0 91001 ho 0.144813 0.130006 0.939344 0 0 0 92001 ho 0.956919 0.039139 0.716595 0 0 0 93001 ho 0.234974 0.049391 0.916145 0 0 0 94001 ho 0.989242 0.223038 0.785827 0 0 0 95001 ho 0.237682 0.222488 0.001565 0 0 0 96001 ho 0.227142 0.078945 0.803728 0 0 0 97001 ho 0.132166 0.084432 0.979921 0 0 0 98027 ao 0.149761 0.004880 0.660095 0 0 0 99027 ao 0.096931 0.005938 0.861127 0 0 0 100016 oh 0.140580 0.181995 0.683623 0 0 0 101016 oh 0.095706 0.170267 0.882884 0 0 0 102016 oh 0.211944 0.039065 0.681228 0 0 0 103016 oh 0.155735 0.039012 0.883281 0 0 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0.335800 0.838345 0 0 0 244016 oh 0.984469 0.298354 0.683879 0 0 0 245016 oh 0.260193 0.285199 0.881512 0 0 0 246016 oh 0.257372 0.421274 0.679472 0 0 0 247016 oh 0.208589 0.416693 0.885473 0 0 0 248016 oh 0.263948 0.325084 0.634137 0 0 0 249016 oh 0.210386 0.326788 0.837222 0 0 0 250016 oh 0.972600 0.456783 0.636344 0 0 0 251016 oh 0.253881 0.450220 0.837788 0 0 0 252001 ho 0.035597 0.432270 0.702312 0 0 0 253001 ho 0.970436 0.407035 0.905810 0 0 0 254027 ao 0.982210 0.382062 0.660853 0 0 0 255027 ao 0.263505 0.371775 0.861402 0 0 0 256001 ho 0.043142 0.296121 0.633998 0 0 0 257001 ho 0.002170 0.335213 0.817698 0 0 0 258001 ho 0.019660 0.277395 0.680050 0 0 0 259001 ho 0.953042 0.248312 0.880144 0 0 0 260001 ho 0.260747 0.417199 0.700656 0 0 0 261001 ho 0.197546 0.413671 0.906081 0 0 0 262001 ho 0.246757 0.329862 0.615007 0 0 0 263001 ho 0.172210 0.331474 0.832997 0 0 0 264001 ho 0.977719 0.467044 0.615624 0 0 0 265001 ho 0.252139 0.453124 0.817021 0 0 0 266027 ao 0.065408 0.630463 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