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prod_trjconv_SOL.gro
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prod_trjconv_SOL.gro
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Generated by trjconv t= 0.00000 step= 0
20
1132SOL O 1 2.650 0.713 10.259 -0.4044 -0.2612 0.0609
1132SOL H 2 2.661 0.640 10.198 1.4840 -0.7343 0.9063
1132SOL H 3 2.729 0.766 10.249 -0.6623 0.3765 1.1519
1132SOL M 4 2.662 0.710 10.249 -0.1850 -0.2391 0.3219
1180SOL O 5 3.507 3.436 10.781 -0.1385 -0.0080 0.5456
1180SOL H 6 3.496 3.517 10.831 -0.3570 -0.1273 0.6913
1180SOL H 7 0.002 3.424 10.775 -0.1055 0.2186 0.5877
1180SOL M 8 3.518 3.445 10.787 -0.1634 0.0066 0.5713
1849SOL O 9 2.104 1.421 10.816 -0.0593 0.6991 0.3126
1849SOL H 10 2.095 1.424 10.911 0.0106 0.0532 0.3414
1849SOL H 11 2.137 1.509 10.793 0.9940 0.5080 0.9975
1849SOL M 12 2.107 1.434 10.826 0.0918 0.5865 0.4086
1917SOL O 13 3.396 0.165 8.273 0.0774 -0.1658 -0.3428
1917SOL H 14 3.452 0.231 8.232 0.6568 -0.7308 -0.4813
1917SOL H 15 3.407 0.088 8.218 -0.1794 -0.5372 0.1187
1917SOL M 16 3.405 0.164 8.260 0.1206 -0.2918 -0.2990
2408SOL O 17 3.148 0.485 8.373 -0.2235 0.1044 -0.1592
2408SOL H 18 3.233 0.494 8.331 0.2250 0.8786 0.8624
2408SOL H 19 3.110 0.573 8.371 -0.0770 0.2236 1.2248
2408SOL M 20 3.154 0.498 8.367 -0.1435 0.2246 0.1650
3.60000 3.60000 12.00000
Generated by trjconv t= 1000.00000 step= 500000
20
1132SOL O 1 2.939 0.504 10.871 -0.1336 -0.0397 0.4853
1132SOL H 2 2.910 0.433 10.813 0.9939 0.2913 -0.5245
1132SOL H 3 2.996 0.558 10.817 -0.0511 1.0050 1.5652
1132SOL M 4 2.943 0.501 10.856 0.0292 0.1455 0.4950
1180SOL O 5 0.002 3.549 10.676 0.0924 0.0311 -1.1204
1180SOL H 6 0.089 3.588 10.685 0.0915 -0.3298 1.0279
1180SOL H 7 3.705 3.614 10.627 0.8648 1.4917 -0.0778
1180SOL M 8 0.007 3.563 10.671 0.1962 0.1791 -0.6909
1849SOL O 9 2.286 1.130 11.188 0.3771 0.0039 -0.3457
1849SOL H 10 2.298 1.039 11.163 -1.3746 -0.2641 -0.4029
1849SOL H 11 2.312 1.135 11.280 0.3200 -0.6021 -0.2978
1849SOL M 12 2.291 1.119 11.197 0.1335 -0.1137 -0.3462
1917SOL O 13 0.054 0.111 8.541 0.9772 0.5195 -0.1118
1917SOL H 14 0.134 0.097 8.490 0.8412 -1.6498 0.1359
1917SOL H 15 0.005 0.029 8.531 -0.3564 1.1020 1.2389
1917SOL M 16 0.058 0.098 8.533 0.7794 0.3059 0.1030
2408SOL O 17 3.508 0.746 8.794 0.1226 0.1428 0.3162
2408SOL H 18 3.493 0.652 8.784 -1.4900 0.3587 0.3932
2408SOL H 19 3.580 0.766 8.734 -0.8171 -0.8105 -1.1868
2408SOL M 20 3.515 0.736 8.785 -0.2209 0.0436 0.1245
3.75273 3.75273 12.50908
Generated by trjconv t= 2000.00000 step= 1000000
20
1132SOL O 1 2.852 0.837 10.217 0.7119 -0.0662 -0.1784
1132SOL H 2 2.800 0.760 10.193 -0.5508 0.0924 1.7841
1132SOL H 3 2.895 0.812 10.299 -0.0666 1.4229 0.7292
1132SOL M 4 2.851 0.823 10.225 0.4373 0.1555 0.2084
1180SOL O 5 0.304 3.172 10.911 -0.0305 -0.4040 -0.3577
1180SOL H 6 0.267 3.129 10.989 0.7092 1.4452 1.0823
1180SOL H 7 0.391 3.134 10.901 0.3318 0.1968 0.4496
1180SOL M 8 0.310 3.161 10.920 0.1178 -0.0743 -0.0553
1849SOL O 9 2.384 1.362 11.218 0.0388 -0.5612 -0.3011
1849SOL H 10 2.314 1.393 11.161 0.7772 0.1101 -0.8613
1849SOL H 11 2.441 1.438 11.229 1.2789 -1.3926 -0.7618
1849SOL M 12 2.382 1.376 11.212 0.3049 -0.5828 -0.4382
1917SOL O 13 0.716 0.454 8.734 0.1159 0.2006 -0.5555
1917SOL H 14 0.664 0.521 8.778 0.0349 -1.5681 2.2774
1917SOL H 15 0.658 0.422 8.665 -0.5286 1.7534 -0.7895
1917SOL M 16 0.701 0.459 8.730 0.0182 0.1715 -0.2060
2408SOL O 17 3.578 0.685 8.778 0.1065 -0.2171 -0.5142
2408SOL H 18 3.606 0.718 8.863 2.5591 -0.6825 -1.0380
2408SOL H 19 3.488 0.656 8.791 0.5746 -0.7317 2.0407
2408SOL M 20 3.570 0.686 8.791 0.4996 -0.3490 -0.2413
3.75044 3.75044 12.50148
Generated by trjconv t= 3000.00000 step= 1500000
20
1132SOL O 1 3.030 1.048 10.344 0.0146 0.3405 -0.1855
1132SOL H 2 2.960 1.013 10.399 0.5964 0.3676 0.5954
1132SOL H 3 2.986 1.105 10.281 -0.4771 2.1569 1.7075
1132SOL M 4 3.015 1.051 10.343 0.0266 0.5887 0.1745
1180SOL O 5 0.032 3.281 10.575 -0.4312 -0.1108 0.4973
1180SOL H 6 0.036 3.202 10.628 0.8165 -0.1693 0.3393
1180SOL H 7 0.033 3.353 10.639 0.9757 -0.1823 0.5756
1180SOL M 8 0.032 3.280 10.591 -0.0739 -0.1284 0.4864
1849SOL O 9 2.071 1.425 11.362 0.0153 0.2578 0.4309
1849SOL H 10 2.039 1.461 11.445 -2.1305 -1.6963 0.5519
1849SOL H 11 2.128 1.353 11.387 0.4598 0.5273 0.2024
1849SOL M 12 2.074 1.421 11.376 -0.2136 0.0311 0.4163
1917SOL O 13 0.491 0.176 8.834 -0.2529 -0.2268 -0.1484
1917SOL H 14 0.443 0.093 8.840 -1.1291 0.2614 -0.1421
1917SOL H 15 0.545 0.178 8.913 -0.0020 -0.9191 -0.2950
1917SOL M 16 0.492 0.165 8.846 -0.3371 -0.2543 -0.1669
2408SOL O 17 3.490 0.774 8.769 -0.0882 -0.3731 -0.0887
2408SOL H 18 3.433 0.850 8.755 0.8067 0.3840 0.2986
2408SOL H 19 3.439 0.716 8.824 -0.4024 0.3990 0.4491
2408SOL M 20 3.475 0.777 8.774 -0.0100 -0.1674 0.0358
3.75143 3.75143 12.50475
Generated by trjconv t= 4000.00000 step= 2000000
20
1132SOL O 1 3.092 0.972 10.349 0.6387 0.4237 -0.3430
1132SOL H 2 3.023 0.981 10.415 2.3080 0.2203 1.5148
1132SOL H 3 3.081 0.884 10.313 0.9601 -0.2637 1.1888
1132SOL M 4 3.081 0.961 10.353 0.9066 0.3038 0.1135
1180SOL O 5 3.602 2.729 10.689 0.1435 0.8457 0.1224
1180SOL H 6 3.622 2.737 10.782 -0.4285 -1.0184 0.4553
1180SOL H 7 3.687 2.714 10.647 0.3016 0.7349 0.4817
1180SOL M 8 3.616 2.728 10.696 0.0877 0.5798 0.2160
1849SOL O 9 2.315 1.041 11.209 0.0553 0.1539 -0.5154
1849SOL H 10 2.378 0.972 11.231 0.2376 -0.2013 -2.0365
1849SOL H 11 2.303 1.090 11.290 -0.5265 -2.0041 0.7750
1849SOL M 12 2.322 1.039 11.223 0.0015 -0.1843 -0.5465
1917SOL O 13 0.115 0.372 8.994 -0.2409 -0.3256 -0.2019
1917SOL H 14 0.139 0.377 8.901 -1.4435 0.1141 -0.5055
1917SOL H 15 0.022 0.350 8.993 -0.3347 -0.0133 0.8976
1917SOL M 16 0.106 0.370 8.981 -0.4154 -0.2244 -0.0944
2408SOL O 17 3.652 0.406 8.635 -0.0676 0.0412 0.3320
2408SOL H 18 3.634 0.497 8.608 0.1957 0.2173 0.7404
2408SOL H 19 3.613 0.353 8.566 0.7210 0.4902 -0.4772
2408SOL M 20 3.644 0.411 8.622 0.0740 0.1253 0.2780
3.75260 3.75260 12.50868
Generated by trjconv t= 5000.00000 step= 2500000
20
1132SOL O 1 2.856 0.941 10.315 -0.1711 -0.3369 0.1883
1132SOL H 2 2.809 0.880 10.258 -0.1360 1.2409 -1.6652
1132SOL H 3 2.947 0.911 10.313 -0.5216 -1.5144 1.1540
1132SOL M 4 2.862 0.929 10.307 -0.2136 -0.2830 0.0691
1180SOL O 5 2.860 2.829 11.345 0.5534 -0.0213 0.0757
1180SOL H 6 2.817 2.892 11.287 -0.0203 -1.3698 -1.0421
1180SOL H 7 2.806 2.829 11.425 0.9781 1.3935 0.3841
1180SOL M 8 2.847 2.837 11.348 0.5332 -0.0124 -0.0334
1849SOL O 9 2.549 1.128 11.405 0.1318 -0.1458 0.2934
1849SOL H 10 2.521 1.219 11.412 -0.7009 -0.3399 -0.3037
1849SOL H 11 2.642 1.133 11.384 0.4455 0.5320 1.7053
1849SOL M 12 2.558 1.141 11.403 0.0620 -0.0807 0.4029
1917SOL O 13 0.216 0.402 8.927 -0.3208 0.1699 -0.4770
1917SOL H 14 0.228 0.419 8.833 -0.6466 0.4414 -0.4736
1917SOL H 15 0.121 0.393 8.938 -0.2071 -1.0587 -0.3657
1917SOL M 16 0.205 0.403 8.916 -0.3493 0.0411 -0.4621
2408SOL O 17 3.181 0.475 8.594 -0.1644 0.4143 -0.0391
2408SOL H 18 3.174 0.557 8.545 1.9080 0.2847 -0.6419
2408SOL H 19 3.118 0.485 8.665 2.1332 3.9253 1.8267
2408SOL M 20 3.171 0.488 8.597 0.4237 0.8694 0.1311
3.74989 3.74989 12.49965
Generated by trjconv t= 6000.00000 step= 3000000
20
1132SOL O 1 2.620 0.818 10.724 -0.2816 0.0870 -0.2636
1132SOL H 2 2.569 0.898 10.711 0.6771 0.4140 -2.3036
1132SOL H 3 2.704 0.849 10.760 0.0227 -0.0100 -0.8795
1132SOL M 4 2.625 0.833 10.727 -0.1116 0.1179 -0.6213
1180SOL O 5 2.800 2.836 11.358 -0.1879 -0.0317 -0.1676
1180SOL H 6 2.789 2.920 11.313 0.3159 -0.8599 -1.9254
1180SOL H 7 2.717 2.822 11.403 -0.7730 0.7692 -0.9630
1180SOL M 8 2.788 2.845 11.358 -0.1988 -0.0355 -0.5107
1849SOL O 9 2.302 1.180 11.539 -0.1479 -0.5295 0.2882
1849SOL H 10 2.269 1.094 11.563 -0.7567 0.2555 2.5017
1849SOL H 11 2.397 1.174 11.550 0.0875 -1.5525 -1.9087
1849SOL M 12 2.310 1.168 11.544 -0.1981 -0.5615 0.2909
1917SOL O 13 0.129 0.615 8.821 -0.1381 -0.0910 -0.1526
1917SOL H 14 0.047 0.617 8.771 -1.9909 -0.7351 2.6427
1917SOL H 15 0.152 0.522 8.827 -0.3141 -0.0809 0.7449
1917SOL M 16 0.121 0.603 8.815 -0.4112 -0.1763 0.3448
2408SOL O 17 3.014 0.378 8.497 0.0320 0.1163 0.2711
2408SOL H 18 3.107 0.399 8.509 0.0365 0.1936 0.0984
2408SOL H 19 3.010 0.338 8.411 -0.2550 1.1140 -0.1998
2408SOL M 20 3.026 0.376 8.487 -0.0060 0.2609 0.1841
3.75210 3.75210 12.50699
Generated by trjconv t= 7000.00000 step= 3500000
20
1132SOL O 1 2.435 0.918 10.827 0.1012 -0.0088 0.9422
1132SOL H 2 2.458 0.997 10.779 -2.7035 0.8656 0.8750
1132SOL H 3 2.458 0.937 10.918 0.3209 0.4913 0.7855
1132SOL M 4 2.441 0.931 10.833 -0.2466 0.1762 0.9127
1180SOL O 5 2.935 2.873 11.497 -0.3539 0.3312 -0.8802
1180SOL H 6 2.938 2.954 11.448 -1.0956 0.3770 -0.8608
1180SOL H 7 2.848 2.872 11.537 -0.6709 -0.8494 -1.5411
1180SOL M 8 2.924 2.884 11.496 -0.4963 0.1785 -0.9670
1849SOL O 9 2.386 1.069 11.578 -0.2710 0.5416 0.5486
1849SOL H 10 2.358 1.015 11.652 1.2040 1.0259 1.4916
1849SOL H 11 2.451 1.017 11.532 0.0481 0.9016 0.5796
1849SOL M 12 2.391 1.055 11.582 -0.0297 0.6552 0.6795
1917SOL O 13 0.263 0.512 9.385 -0.1936 -0.3281 -0.1168
1917SOL H 14 0.171 0.511 9.357 -0.4319 2.0396 0.4143
1917SOL H 15 0.262 0.562 9.466 1.7924 1.3607 -1.0630
1917SOL M 16 0.250 0.518 9.392 0.0416 0.2179 -0.1726
2408SOL O 17 3.198 0.454 8.521 0.1507 0.1177 -0.3093
2408SOL H 18 3.150 0.444 8.438 -0.4992 0.7693 -0.0215
2408SOL H 19 3.130 0.447 8.589 0.9037 -2.1182 0.2766
2408SOL M 20 3.182 0.452 8.519 0.1646 -0.0955 -0.1917
3.74974 3.74974 12.49914
Generated by trjconv t= 8000.00000 step= 4000000
20
1132SOL O 1 2.554 1.054 10.549 0.5512 0.5745 -0.6731
1132SOL H 2 2.573 0.961 10.558 0.9060 0.6837 -0.3007
1132SOL H 3 2.557 1.088 10.638 -0.3686 0.7952 -0.7084
1132SOL M 4 2.557 1.046 10.562 0.4753 0.6189 -0.6275
1180SOL O 5 3.003 2.816 11.560 0.1302 -0.4979 0.6716
1180SOL H 6 3.017 2.818 11.465 -0.5892 -2.0265 0.5108
1180SOL H 7 2.934 2.881 11.576 0.2321 -0.2580 0.1473
1180SOL M 8 2.996 2.825 11.549 0.0471 -0.6713 0.5798
1849SOL O 9 2.261 0.204 11.199 -0.0576 -0.5575 0.4302
1849SOL H 10 2.191 0.140 11.194 -1.2679 0.8005 -1.1741
1849SOL H 11 2.217 0.289 11.197 1.5928 0.3965 -2.4320
1849SOL M 12 2.246 0.207 11.198 0.0017 -0.2463 -0.1712
1917SOL O 13 0.218 0.603 9.183 -0.4059 0.3617 0.0091
1917SOL H 14 0.161 0.666 9.139 -0.8230 1.4292 1.9965
1917SOL H 15 0.227 0.636 9.272 0.4973 -1.6698 0.7338
1917SOL M 16 0.211 0.616 9.189 -0.3405 0.2320 0.3743
2408SOL O 17 3.135 0.638 8.090 0.6358 -0.1504 -0.2984
2408SOL H 18 3.145 0.545 8.114 0.1302 -0.3343 -0.7573
2408SOL H 19 3.215 0.660 8.043 1.3919 0.0519 1.0296
2408SOL M 20 3.147 0.628 8.087 0.6694 -0.1479 -0.1812
3.74436 3.74436 12.48119
Generated by trjconv t= 9000.00000 step= 4500000
20
1132SOL O 1 2.625 1.004 10.632 0.1873 -0.3018 0.1349
1132SOL H 2 2.633 0.957 10.549 -0.9592 0.8162 -0.6539
1132SOL H 3 2.708 0.989 10.676 0.0446 -2.6585 -0.2692
1132SOL M 4 2.637 0.995 10.627 0.0138 -0.4685 -0.0257
1180SOL O 5 3.076 2.834 11.583 0.5108 -0.3768 -0.1127
1180SOL H 6 3.120 2.843 11.499 -0.9483 -1.0717 -0.9753
1180SOL H 7 3.001 2.894 11.578 -1.1183 -2.3179 -0.4114
1180SOL M 8 3.072 2.843 11.571 0.0952 -0.7315 -0.2694
1849SOL O 9 2.005 0.172 11.274 -0.3695 -0.2844 -0.9087
1849SOL H 10 1.999 0.076 11.275 -1.1052 -0.2507 -0.1338
1849SOL H 11 1.966 0.199 11.358 -0.0681 0.6909 -1.0710
1849SOL M 12 1.999 0.163 11.285 -0.4281 -0.1486 -0.8268
1917SOL O 13 0.254 1.017 9.191 -0.0005 0.2044 0.3486
1917SOL H 14 0.349 1.028 9.185 0.1505 -0.9499 0.4270
1917SOL H 15 0.221 1.059 9.112 0.1888 4.2156 2.1706
1917SOL M 16 0.262 1.024 9.179 0.0453 0.5889 0.6037
2408SOL O 17 3.178 0.925 8.853 0.0348 -0.0212 0.6322
2408SOL H 18 3.113 0.854 8.850 0.4023 -0.3343 -0.1930
2408SOL H 19 3.248 0.896 8.795 1.0102 0.2308 1.6682
2408SOL M 20 3.178 0.912 8.844 0.2155 -0.0294 0.6604
3.74872 3.74872 12.49573
Generated by trjconv t= 10000.00000 step= 5000000
20
1132SOL O 1 2.807 0.964 10.917 -0.1719 0.3022 0.3275
1132SOL H 2 2.722 0.924 10.899 -0.0874 0.1764 0.2109
1132SOL H 3 2.785 1.053 10.947 -0.2971 0.8844 -1.3377
1132SOL M 4 2.792 0.971 10.918 -0.1774 0.3636 0.0877
1180SOL O 5 3.156 2.838 11.563 -0.2984 0.2234 -0.2411
1180SOL H 6 3.176 2.840 11.469 -2.2336 4.2924 -0.7907
1180SOL H 7 3.068 2.876 11.569 -0.7263 -0.9973 3.1841
1180SOL M 8 3.146 2.843 11.551 -0.6164 0.6068 0.1464
1849SOL O 9 2.133 0.059 11.256 -0.1653 -0.1877 -0.3849
1849SOL H 10 2.144 3.748 11.189 1.6792 -0.9984 0.6715
1849SOL H 11 2.071 0.021 11.318 -0.3982 -0.2104 -0.6247
1849SOL M 12 2.126 0.045 11.255 0.0517 -0.2998 -0.2751
1917SOL O 13 0.226 0.984 9.192 -0.2032 0.1363 -0.2548
1917SOL H 14 0.221 1.006 9.099 -1.7321 1.2392 0.0337
1917SOL H 15 0.311 1.018 9.220 0.1767 -0.0014 -1.1918
1917SOL M 16 0.236 0.991 9.183 -0.3579 0.2662 -0.3414
2408SOL O 17 3.268 0.900 8.983 0.6259 -0.3970 -0.2008
2408SOL H 18 3.225 0.816 8.998 -1.2922 0.4366 -0.6208
2408SOL H 19 3.295 0.897 8.891 0.0087 -0.3474 -0.3917
2408SOL M 20 3.266 0.888 8.973 0.2847 -0.2781 -0.2832
3.75709 3.75709 12.52363
Generated by trjconv t= 11000.00000 step= 5500000
20
1132SOL O 1 2.660 1.026 10.822 0.3155 -0.0637 -0.0385
1132SOL H 2 2.665 1.058 10.732 -1.3600 0.9529 0.1872
1132SOL H 3 2.729 1.074 10.868 -1.0036 2.0444 -0.1079
1132SOL M 4 2.670 1.037 10.816 -0.0875 0.3569 -0.0181
1180SOL O 5 3.090 2.829 11.608 -0.0009 -0.0698 0.6775
1180SOL H 6 3.094 2.809 11.514 0.7335 -0.9336 0.8749
1180SOL H 7 3.033 2.906 11.614 -0.1851 -0.1004 -0.4583
1180SOL M 8 3.083 2.837 11.596 0.0731 -0.1900 0.5507
1849SOL O 9 1.989 3.639 11.267 -0.2756 -0.2771 -0.3929
1849SOL H 10 2.073 3.624 11.309 0.0266 -1.1817 -1.2879
1849SOL H 11 1.947 3.553 11.266 -1.1707 0.1443 -0.0546
1849SOL M 12 1.994 3.625 11.273 -0.3555 -0.3420 -0.4673
1917SOL O 13 0.221 0.949 9.095 -0.1766 0.0873 0.3480
1917SOL H 14 0.295 0.976 9.041 -0.5126 1.0886 0.3696
1917SOL H 15 0.220 1.012 9.167 -0.5517 -0.4198 0.7913
1917SOL M 16 0.231 0.961 9.098 -0.2723 0.1538 0.4101
2408SOL O 17 3.091 0.674 9.118 0.2564 0.1324 -0.2204
2408SOL H 18 3.153 0.612 9.156 -1.2839 -0.9672 0.6260
2408SOL H 19 3.023 0.619 9.079 -0.7707 1.2834 -0.1054
2408SOL M 20 3.090 0.658 9.118 -0.0892 0.1393 -0.0906
3.75314 3.75314 12.51045
Generated by trjconv t= 12000.00000 step= 6000000
20
1132SOL O 1 2.644 0.795 10.778 0.2332 0.1571 0.0905
1132SOL H 2 2.558 0.757 10.757 0.4510 0.2190 -0.9839
1132SOL H 3 2.625 0.887 10.796 -0.0976 -0.1202 1.2252
1132SOL M 4 2.630 0.802 10.777 0.2180 0.1281 0.0987
1180SOL O 5 3.134 2.830 11.565 0.0387 0.4986 -0.0840
1180SOL H 6 3.147 2.789 11.479 -0.4273 0.0508 0.0603
1180SOL H 7 3.072 2.901 11.548 -0.5830 -0.0130 0.0028
1180SOL M 8 3.127 2.835 11.551 -0.1075 0.3694 -0.0525
1849SOL O 9 1.969 3.588 11.202 -0.2812 0.0042 0.1413
1849SOL H 10 2.063 3.587 11.184 -0.3090 -0.3240 0.0043
1849SOL H 11 1.931 3.530 11.135 -0.6684 0.7234 -0.2708
1849SOL M 12 1.977 3.580 11.191 -0.3371 0.0567 0.0677
1917SOL O 13 0.003 0.924 9.214 -0.5232 0.3777 0.2378
1917SOL H 14 0.091 0.943 9.246 -0.8865 0.6807 1.0798
1917SOL H 15 3.706 1.002 9.236 -0.8723 0.4586 -0.7793
1917SOL M 16 0.008 0.937 9.221 -0.6190 0.4294 0.2146
2408SOL O 17 2.998 0.688 9.014 -0.1395 -0.3863 -0.1536
2408SOL H 18 2.923 0.631 9.031 -1.7181 1.7072 0.2966
2408SOL H 19 2.974 0.736 8.935 0.7731 0.2596 -0.0517
2408SOL M 20 2.985 0.687 9.006 -0.2291 -0.0177 -0.0796
3.75436 3.75436 12.51453
Generated by trjconv t= 13000.00000 step= 6500000
20
1132SOL O 1 2.656 0.831 10.735 0.3609 0.5871 0.1952
1132SOL H 2 2.570 0.790 10.723 1.0194 -0.6596 -0.5759
1132SOL H 3 2.638 0.914 10.779 -1.3134 0.7475 -0.7127
1132SOL M 4 2.642 0.837 10.739 0.2242 0.4409 -0.0315
1180SOL O 5 3.195 2.831 11.620 -0.0205 0.2729 -0.2959
1180SOL H 6 3.232 2.828 11.532 -0.3411 -0.9984 -0.4044
1180SOL H 7 3.115 2.883 11.610 -0.4238 -0.4484 -0.9077
1180SOL M 8 3.189 2.838 11.607 -0.1178 0.0046 -0.3929
1849SOL O 9 2.100 3.663 11.200 0.2291 -0.1440 0.2953
1849SOL H 10 2.195 3.660 11.202 0.2376 0.2958 1.2333
1849SOL H 11 2.076 3.615 11.121 1.2136 -0.4773 0.1825
1849SOL M 12 2.109 3.656 11.190 0.3626 -0.1296 0.4063
1917SOL O 13 3.661 0.962 9.130 -0.0644 0.2434 0.5222
1917SOL H 14 3.716 1.037 9.150 2.3867 -1.0578 -0.9222
1917SOL H 15 3.573 0.998 9.121 1.1076 3.0463 -0.7293
1917SOL M 16 3.656 0.977 9.131 0.4231 0.4455 0.1593
2408SOL O 17 2.971 0.776 8.962 0.0595 0.7899 -0.1290
2408SOL H 18 2.927 0.693 8.980 -1.5177 1.9444 1.7051
2408SOL H 19 2.926 0.811 8.885 -0.1946 0.5766 -0.0798
2408SOL M 20 2.959 0.770 8.954 -0.1869 0.9166 0.1245
3.75362 3.75362 12.51207
Generated by trjconv t= 14000.00000 step= 7000000
20
1132SOL O 1 2.746 0.793 10.773 0.1250 0.3503 -0.0986
1132SOL H 2 2.723 0.870 10.826 -0.3298 -0.8500 1.5547
1132SOL H 3 2.663 0.763 10.737 0.2857 0.5585 -0.6566
1132SOL M 4 2.732 0.799 10.775 0.0854 0.2167 0.0491
1180SOL O 5 3.166 2.776 11.553 0.0093 -0.1248 0.0242
1180SOL H 6 3.166 2.746 11.462 0.8148 0.8583 -0.3127
1180SOL H 7 3.098 2.842 11.557 -0.8793 -1.0462 0.4536
1180SOL M 8 3.157 2.781 11.541 -0.0018 -0.1165 0.0367
1849SOL O 9 2.125 3.607 11.209 -0.0254 0.2992 0.1163
1849SOL H 10 2.220 3.599 11.219 0.1706 2.2428 0.0504
1849SOL H 11 2.105 3.552 11.132 1.1161 0.3034 -0.1969
1849SOL M 12 2.135 3.598 11.200 0.1546 0.5614 0.0653
1917SOL O 13 3.646 0.883 9.136 -0.1301 -0.0440 0.2305
1917SOL H 14 3.645 0.970 9.176 -0.6913 -0.6910 1.7010
1917SOL H 15 3.580 0.888 9.067 -0.9543 0.4102 1.0199
1917SOL M 16 3.637 0.896 9.132 -0.3164 -0.0699 0.5341
2408SOL O 17 2.990 0.760 8.996 0.6902 -0.1708 0.1185
2408SOL H 18 2.957 0.807 8.919 0.1715 0.3628 0.6603
2408SOL H 19 2.993 0.668 8.968 1.0451 0.0784 -0.7168
2408SOL M 20 2.986 0.754 8.982 0.6682 -0.0655 0.0787
3.75013 3.75013 12.50043
Generated by trjconv t= 15000.00000 step= 7500000
20
1132SOL O 1 2.703 0.778 10.928 0.7286 0.2245 -0.9375
1132SOL H 2 2.686 0.873 10.925 0.6388 0.1938 -1.6811
1132SOL H 3 2.630 0.739 10.879 0.6582 -0.2459 -0.4603
1132SOL M 4 2.691 0.786 10.921 0.7071 0.1571 -0.9727
1180SOL O 5 3.096 2.743 11.570 0.1591 0.5488 0.6103
1180SOL H 6 3.119 2.737 11.477 2.5355 -0.8174 1.2230
1180SOL H 7 3.017 2.798 11.571 -1.4796 -1.4405 -2.4171
1180SOL M 8 3.088 2.750 11.557 0.2584 0.0972 0.2856
1849SOL O 9 2.082 3.595 11.236 0.4661 -0.5200 0.2396
1849SOL H 10 2.169 3.581 11.272 -0.1645 -1.0236 1.6667
1849SOL H 11 2.085 3.557 11.148 1.6201 -0.6690 0.3356
1849SOL M 12 2.094 3.588 11.229 0.5367 -0.6078 0.4449
1917SOL O 13 3.664 0.844 9.201 -0.0538 -0.0976 -0.2602
1917SOL H 14 3.694 0.922 9.249 0.2102 -0.5499 0.3124
1917SOL H 15 3.654 0.875 9.110 -1.0264 0.8945 0.1489
1917SOL M 16 3.666 0.859 9.195 -0.1491 -0.0249 -0.1283
2408SOL O 17 2.968 0.549 8.920 -0.4894 0.8180 0.1950
2408SOL H 18 2.922 0.621 8.876 -1.1817 1.4696 1.8956
2408SOL H 19 2.908 0.522 8.990 -0.1560 -1.3162 -0.2684
2408SOL M 20 2.953 0.555 8.923 -0.5376 0.6185 0.3614
3.75086 3.75086 12.50285
Generated by trjconv t= 16000.00000 step= 8000000
20
1132SOL O 1 2.514 0.882 11.177 0.0539 -0.0495 -0.1545
1132SOL H 2 2.604 0.866 11.151 -0.4331 -1.6848 -0.9374
1132SOL H 3 2.513 0.867 11.271 0.5594 -0.1229 -0.1599
1132SOL M 4 2.526 0.878 11.186 0.0565 -0.2795 -0.2608
1180SOL O 5 3.272 2.557 11.489 0.1382 -0.6787 0.3423
1180SOL H 6 3.299 2.577 11.399 0.8741 -1.0428 0.4723
1180SOL H 7 3.179 2.579 11.492 0.3718 0.4664 -0.1777
1180SOL M 8 3.263 2.563 11.477 0.2686 -0.5736 0.2894
1849SOL O 9 1.973 3.660 11.249 -0.0170 -0.0192 0.5291
1849SOL H 10 2.067 3.673 11.241 0.2272 -1.5189 0.8200
1849SOL H 11 1.949 3.607 11.173 -0.8631 1.3928 -0.2313
1849SOL M 12 1.982 3.655 11.238 -0.0980 -0.0310 0.4659
1917SOL O 13 3.594 0.866 9.259 0.4113 0.2147 -0.2860
1917SOL H 14 3.623 0.944 9.307 -0.3459 0.0567 0.4640
1917SOL H 15 3.568 0.898 9.173 -0.8429 0.9823 0.3431
1917SOL M 16 3.594 0.881 9.254 0.1405 0.2967 -0.1011
2408SOL O 17 2.802 0.228 8.927 -0.1264 0.4429 0.4414
2408SOL H 18 2.841 0.303 8.881 2.4430 -0.9871 0.1161
2408SOL H 19 2.814 0.248 9.020 0.3416 0.5349 0.3612
2408SOL M 20 2.808 0.241 8.933 0.2823 0.2628 0.3867
3.75377 3.75377 12.51256
Generated by trjconv t= 17000.00000 step= 8500000
20
1132SOL O 1 2.487 0.848 10.946 -0.3592 -0.3465 0.1091
1132SOL H 2 2.578 0.851 10.973 0.3944 -0.5084 -2.2131
1132SOL H 3 2.440 0.818 11.024 1.4548 0.3538 1.5346
1132SOL M 4 2.493 0.844 10.960 -0.0136 -0.2740 -0.0114
1180SOL O 5 3.177 2.724 11.464 -0.1012 -0.4367 0.5055
1180SOL H 6 3.093 2.769 11.470 0.4733 0.5497 1.8737
1180SOL H 7 3.219 2.762 11.387 -1.1593 -1.4449 -0.6048
1180SOL M 8 3.172 2.735 11.455 -0.1662 -0.4395 0.5398
1849SOL O 9 2.029 3.634 11.230 0.1192 0.3032 -0.1690
1849SOL H 10 2.119 3.660 11.251 -0.0563 1.7283 -1.0649
1849SOL H 11 2.037 3.583 11.150 0.0893 0.9404 -0.5893
1849SOL M 12 2.042 3.631 11.222 0.0917 0.5808 -0.3462
1917SOL O 13 3.552 0.885 9.159 0.1259 0.0145 0.1782
1917SOL H 14 3.644 0.910 9.175 -0.2428 2.0501 -0.4813
1917SOL H 15 3.525 0.942 9.087 -1.2518 -1.5931 -0.6215
1917SOL M 16 3.561 0.896 9.152 -0.1093 0.0721 -0.0176
2408SOL O 17 2.831 0.192 8.860 0.2468 0.3905 -0.1903
2408SOL H 18 2.866 0.279 8.842 -0.3240 0.5372 -0.6156
2408SOL H 19 2.846 0.179 8.954 2.5173 -0.0519 -0.5655
2408SOL M 20 2.838 0.202 8.870 0.4755 0.3507 -0.2980
3.74971 3.74971 12.49904
Generated by trjconv t= 18000.00000 step= 9000000
20
1132SOL O 1 2.459 0.839 11.160 -0.1890 -0.2842 -0.0508
1132SOL H 2 2.533 0.833 11.220 -0.7008 1.0305 0.7722
1132SOL H 3 2.402 0.766 11.184 0.7757 -1.2327 -0.6189
1132SOL M 4 2.461 0.829 11.171 -0.1281 -0.2349 -0.0157
1180SOL O 5 2.980 2.925 11.501 0.1324 0.3750 -0.2627
1180SOL H 6 3.061 2.889 11.464 0.6006 1.2106 -0.0973
1180SOL H 7 2.974 3.013 11.462 -0.9056 0.1717 -0.5745
1180SOL M 8 2.990 2.932 11.490 0.0557 0.4600 -0.2823
1849SOL O 9 2.026 3.572 11.196 0.3927 0.0196 0.0732
1849SOL H 10 2.116 3.596 11.218 0.6435 0.6605 -1.4767
1849SOL H 11 2.032 3.542 11.105 -0.8581 -0.5912 0.1771
1849SOL M 12 2.039 3.571 11.186 0.2582 0.0238 -0.1211
1917SOL O 13 3.564 0.843 9.177 -0.2044 0.1449 -0.6088
1917SOL H 14 3.658 0.857 9.189 0.2325 -1.7287 -1.3839
1917SOL H 15 3.539 0.904 9.108 0.5504 0.3543 -0.7013
1917SOL M 16 3.573 0.853 9.169 -0.0439 -0.0791 -0.7253
2408SOL O 17 2.832 0.240 8.890 -0.0394 0.1205 0.0057
2408SOL H 18 2.880 0.322 8.880 0.3594 -0.2434 -1.2805
2408SOL H 19 2.813 0.234 8.984 -1.5806 2.5256 -0.0662
2408SOL M 20 2.836 0.250 8.901 -0.1930 0.3952 -0.1774
3.75359 3.75359 12.51196
Generated by trjconv t= 19000.00000 step= 9500000
20
1132SOL O 1 2.426 0.936 10.904 0.1657 0.1762 0.2222
1132SOL H 2 2.418 0.885 10.985 0.6895 -0.2523 0.0134
1132SOL H 3 2.404 0.874 10.834 0.7960 0.2338 -0.0336
1132SOL M 4 2.422 0.920 10.906 0.3208 0.1263 0.1597
1180SOL O 5 2.992 3.040 11.562 -0.2763 0.0173 0.2764
1180SOL H 6 3.064 2.976 11.563 -0.2398 0.0508 -0.2470
1180SOL H 7 2.966 3.046 11.470 -1.2682 -0.3532 0.5198
1180SOL M 8 2.998 3.032 11.550 -0.4048 -0.0281 0.2384
1849SOL O 9 2.003 3.629 11.132 -0.3397 0.0751 0.2285
1849SOL H 10 2.097 3.634 11.152 -0.5779 1.3957 1.1862
1849SOL H 11 1.996 3.557 11.069 1.5969 1.3737 -1.6232
1849SOL M 12 2.015 3.620 11.127 -0.1112 0.4276 0.1078
1917SOL O 13 3.577 0.780 9.303 -0.2011 -0.1745 -0.6655
1917SOL H 14 3.538 0.821 9.226 -0.1613 -0.3234 -0.7661
1917SOL H 15 3.669 0.805 9.300 -0.1296 -0.4509 -0.8501
1917SOL M 16 3.584 0.789 9.292 -0.1861 -0.2317 -0.7038
2408SOL O 17 2.921 0.207 9.041 0.2795 0.0826 -0.3062
2408SOL H 18 2.906 0.277 8.977 0.4634 1.2785 0.8894
2408SOL H 19 2.837 0.199 9.088 0.5742 0.2797 0.2711
2408SOL M 20 2.907 0.216 9.039 0.3440 0.2701 -0.0672
3.75550 3.75550 12.51833
Generated by trjconv t= 20000.00000 step= 10000000
20
1132SOL O 1 2.453 0.743 10.820 0.1383 -0.2946 -0.5141
1132SOL H 2 2.362 0.743 10.850 0.9623 -0.6946 2.2639
1132SOL H 3 2.486 0.657 10.847 1.6266 0.2509 -0.5456
1132SOL M 4 2.445 0.731 10.827 0.4495 -0.2750 -0.1450
1180SOL O 5 2.855 3.262 11.465 0.1746 -0.5710 0.0557
1180SOL H 6 2.937 3.216 11.447 1.0848 1.2731 -0.7966
1180SOL H 7 2.833 3.304 11.382 -0.5877 0.5104 0.7698
1180SOL M 8 2.863 3.262 11.451 0.1944 -0.1773 0.0372
1849SOL O 9 2.051 3.651 11.176 -0.1387 -0.4813 0.9158
1849SOL H 10 2.143 3.658 11.201 0.4344 0.6804 -1.2997
1849SOL H 11 2.047 3.569 11.126 0.0428 0.1496 -0.1733
1849SOL M 12 2.063 3.641 11.173 -0.0371 -0.2400 0.4706
1917SOL O 13 3.529 0.587 9.303 0.4950 -0.3251 0.5895
1917SOL H 14 3.578 0.551 9.376 0.3325 1.3595 1.5654
1917SOL H 15 3.532 0.682 9.315 -1.3007 -0.0868 -0.4276
1917SOL M 16 3.536 0.595 9.314 0.2315 -0.0663 0.5841
2408SOL O 17 2.824 0.251 8.897 0.4244 0.1801 -0.1498
2408SOL H 18 2.879 0.329 8.890 -1.7001 1.9451 1.3018
2408SOL H 19 2.778 0.262 8.980 -0.0747 -2.6067 0.0548
2408SOL M 20 2.825 0.263 8.907 0.0713 0.0426 0.0734
3.75276 3.75276 12.50919
Generated by trjconv t= 21000.00000 step= 10500000
20
1132SOL O 1 2.501 0.830 10.857 -0.3034 0.0257 0.4901
1132SOL H 2 2.527 0.845 10.766 -0.7164 -0.8431 0.2136
1132SOL H 3 2.577 0.787 10.897 -0.8527 -1.4609 -0.0090
1132SOL M 4 2.515 0.826 10.850 -0.4328 -0.2913 0.3862
1180SOL O 5 2.873 3.208 11.440 -0.0199 -0.0631 0.3253
1180SOL H 6 2.933 3.175 11.373 1.3913 2.2145 0.3416
1180SOL H 7 2.808 3.259 11.391 0.0960 0.3030 0.5496
1180SOL M 8 2.872 3.210 11.425 0.1855 0.2925 0.3576
1849SOL O 9 2.002 3.611 11.187 -0.0650 -0.2012 0.4636
1849SOL H 10 2.097 3.601 11.188 -0.0821 -0.4829 -0.0518
1849SOL H 11 1.972 3.547 11.122 -0.5552 0.3113 0.1714
1849SOL M 12 2.011 3.601 11.178 -0.1332 -0.1702 0.3543
1917SOL O 13 3.287 0.898 9.000 0.1281 0.4902 0.3897
1917SOL H 14 3.333 0.851 8.930 -0.0271 0.3996 0.3481
1917SOL H 15 3.353 0.959 9.035 0.1148 0.7540 -0.0402
1917SOL M 16 3.302 0.900 8.995 0.1053 0.5135 0.3266
2408SOL O 17 2.827 0.730 9.863 -0.4695 0.5065 0.0090
2408SOL H 18 2.903 0.748 9.808 -1.0831 3.7256 0.0170
2408SOL H 19 2.755 0.720 9.802 -0.1518 -2.6943 -0.0052
2408SOL M 20 2.828 0.731 9.848 -0.5093 0.5089 0.0081
3.75125 3.75125 12.50417
Generated by trjconv t= 22000.00000 step= 11000000
20
1132SOL O 1 2.370 0.736 10.842 -0.3099 0.1013 0.0197
1132SOL H 2 2.337 0.802 10.902 0.6922 -0.0366 0.7563
1132SOL H 3 2.464 0.752 10.838 -0.1648 -0.7867 -0.4005
1132SOL M 4 2.378 0.747 10.849 -0.1554 -0.0368 0.0615
1180SOL O 5 2.902 3.304 11.320 -0.0595 0.1113 -0.5646
1180SOL H 6 2.945 3.340 11.243 1.8491 -2.4668 -0.8118
1180SOL H 7 2.820 3.267 11.287 0.7570 -0.9995 -1.4066
1180SOL M 8 2.897 3.304 11.305 0.3072 -0.3852 -0.7114
1849SOL O 9 1.984 3.553 11.205 0.7592 -0.3299 -0.3879
1849SOL H 10 2.076 3.556 11.231 0.4461 -1.6608 1.0140
1849SOL H 11 1.982 3.489 11.134 0.9664 0.0386 -0.7318
1849SOL M 12 1.996 3.545 11.199 0.7449 -0.4594 -0.2446
1917SOL O 13 3.214 0.635 9.030 0.1695 0.6453 0.5488
1917SOL H 14 3.214 0.546 8.995 1.4509 0.4104 1.1040
1917SOL H 15 3.179 0.626 9.119 -1.1824 0.9489 0.0746
1917SOL M 16 3.209 0.622 9.037 0.1600 0.6545 0.5593
2408SOL O 17 2.771 0.742 9.823 0.3904 0.0969 -0.4552
2408SOL H 18 2.831 0.697 9.763 -1.2723 -0.8022 -1.5037
2408SOL H 19 2.684 0.717 9.793 -0.5234 0.9444 1.3597
2408SOL M 20 2.768 0.732 9.811 0.0435 0.0899 -0.3514
3.75391 3.75391 12.51305
Generated by trjconv t= 23000.00000 step= 11500000
20
1132SOL O 1 2.390 0.790 10.889 -0.5906 0.3681 0.1972
1132SOL H 2 2.337 0.823 10.961 0.0501 1.3190 0.2471
1132SOL H 3 2.449 0.726 10.930 -0.6167 0.4858 0.4195
1132SOL M 4 2.391 0.786 10.904 -0.5080 0.5119 0.2346
1180SOL O 5 2.892 3.211 11.434 0.3676 0.6163 0.1892
1180SOL H 6 2.950 3.243 11.365 -0.1426 0.4715 -0.3041
1180SOL H 7 2.822 3.166 11.388 0.7550 -0.7173 0.8576
1180SOL M 8 2.890 3.209 11.419 0.3512 0.4174 0.2127
1849SOL O 9 2.023 3.609 11.151 0.0020 0.3302 -0.2832
1849SOL H 10 2.118 3.621 11.149 -0.1240 1.2954 -1.0605
1849SOL H 11 2.007 3.540 11.087 0.3405 -1.2960 1.2920
1849SOL M 12 2.034 3.601 11.142 0.0305 0.2412 -0.1755
1917SOL O 13 3.268 0.618 8.992 0.2954 0.2321 -0.2044
1917SOL H 14 3.259 0.710 9.015 1.1809 0.5799 -1.1964
1917SOL H 15 3.290 0.574 9.074 0.0777 0.9319 0.2298
1917SOL M 16 3.269 0.624 9.006 0.3853 0.3731 -0.2794
2408SOL O 17 2.871 0.603 9.762 -0.0023 0.3046 0.0723
2408SOL H 18 2.955 0.637 9.733 -0.3812 0.3735 -1.0404
2408SOL H 19 2.817 0.680 9.776 0.0309 0.2521 0.4894
2408SOL M 20 2.875 0.618 9.760 -0.0486 0.3068 -0.0210
3.75347 3.75347 12.51156
Generated by trjconv t= 24000.00000 step= 12000000
20
1132SOL O 1 2.372 0.823 10.821 -0.0632 -0.3216 0.0718
1132SOL H 2 2.352 0.916 10.833 -0.1817 0.1539 -2.8581
1132SOL H 3 2.453 0.809 10.870 -0.0245 1.3368 0.5447
1132SOL M 4 2.380 0.834 10.829 -0.0739 -0.0345 -0.2589
1180SOL O 5 2.903 3.167 11.441 -0.5158 -0.1042 -0.0435
1180SOL H 6 2.936 3.207 11.360 -0.8034 1.7723 0.7134
1180SOL H 7 2.810 3.154 11.424 -0.0382 -2.6933 -1.1156
1180SOL M 8 2.895 3.171 11.427 -0.4902 -0.2002 -0.0849
1849SOL O 9 2.018 3.582 11.126 -0.2045 0.2722 -0.1725
1849SOL H 10 2.105 3.573 11.166 -0.5639 -0.1471 0.5149
1849SOL H 11 2.002 3.497 11.085 -0.6842 0.0430 0.4843
1849SOL M 12 2.028 3.569 11.126 -0.3172 0.1850 0.0081
1917SOL O 13 3.156 0.682 9.039 -0.3169 0.2481 0.0176
1917SOL H 14 3.200 0.709 9.119 0.9170 -1.6319 0.0441
1917SOL H 15 3.089 0.620 9.068 -1.5776 1.4636 -0.2145
1917SOL M 16 3.153 0.677 9.053 -0.3204 0.1586 -0.0105
2408SOL O 17 2.789 0.410 9.872 0.5304 0.3161 0.5446
2408SOL H 18 2.812 0.369 9.789 -0.1279 1.9063 -0.4771
2408SOL H 19 2.696 0.388 9.884 0.2495 1.2125 0.1272
2408SOL M 20 2.779 0.402 9.862 0.4039 0.6508 0.3514
3.75273 3.75273 12.50909
Generated by trjconv t= 25000.00000 step= 12500000
20
1132SOL O 1 2.635 0.895 10.921 0.0877 0.4655 0.0847
1132SOL H 2 2.554 0.894 10.871 -0.2290 0.8555 0.5705
1132SOL H 3 2.671 0.807 10.911 -1.3423 -0.3201 1.3753
1132SOL M 4 2.629 0.883 10.913 -0.1473 0.4122 0.3228
1180SOL O 5 2.945 3.102 11.371 0.7045 -0.0101 -0.2258
1180SOL H 6 2.979 3.165 11.308 -0.3764 -1.2008 -2.1020
1180SOL H 7 2.854 3.088 11.344 0.4740 -1.2423 1.0558
1180SOL M 8 2.937 3.109 11.359 0.5280 -0.3361 -0.3057
1849SOL O 9 2.008 3.544 11.169 -0.3396 0.3216 -0.1867
1849SOL H 10 2.103 3.545 11.174 -0.3720 -0.5185 1.1693
1849SOL H 11 1.988 3.487 11.095 0.1923 0.2607 -0.2850
1849SOL M 12 2.018 3.537 11.160 -0.2724 0.2004 -0.0176
1917SOL O 13 3.231 0.790 9.016 0.2954 -0.9104 0.5200
1917SOL H 14 3.252 0.784 9.110 -1.6416 0.2165 1.0882
1917SOL H 15 3.138 0.770 9.012 0.0724 0.2957 -1.0045
1917SOL M 16 3.222 0.787 9.028 0.0046 -0.5965 0.3915
2408SOL O 17 2.699 0.358 9.874 -0.2903 0.2088 -0.5212
2408SOL H 18 2.758 0.318 9.811 0.0153 -1.6709 0.8754
2408SOL H 19 2.630 0.397 9.821 -0.9207 -2.7072 -2.0340
2408SOL M 20 2.697 0.358 9.859 -0.3339 -0.4366 -0.5369
3.75102 3.75102 12.50340
Generated by trjconv t= 26000.00000 step= 13000000
20
1132SOL O 1 2.514 0.667 11.155 -0.1780 0.1494 0.0009
1132SOL H 2 2.567 0.627 11.086 -0.4438 0.5068 -0.4129
1132SOL H 3 2.578 0.706 11.214 0.0153 1.0677 -0.7925
1132SOL M 4 2.530 0.667 11.153 -0.1878 0.3211 -0.1616
1180SOL O 5 2.876 3.178 11.379 0.2823 -0.2653 -0.0417
1180SOL H 6 2.932 3.201 11.305 -1.0857 1.2962 -0.6858
1180SOL H 7 2.799 3.138 11.339 0.2529 -0.9673 0.6938
1180SOL M 8 2.873 3.176 11.363 0.0941 -0.1495 -0.0296
1849SOL O 9 2.020 3.555 11.127 0.4275 0.0701 0.4838
1849SOL H 10 2.115 3.557 11.133 0.6255 -0.1640 -1.8158
1849SOL H 11 2.001 3.484 11.066 -1.1943 0.5053 0.4325
1849SOL M 12 2.030 3.545 11.119 0.2358 0.0973 0.1678
1917SOL O 13 3.495 0.803 9.087 -0.0042 -0.0316 0.2424
1917SOL H 14 3.496 0.737 9.156 1.8131 0.1486 0.4440
1917SOL H 15 3.418 0.782 9.034 -0.7024 -0.9381 1.5822
1917SOL M 16 3.485 0.791 9.089 0.1463 -0.1294 0.4501
2408SOL O 17 2.766 0.335 9.924 -0.0143 -0.3401 0.1080
2408SOL H 18 2.679 0.355 9.890 -0.6974 -1.4716 1.1166
2408SOL H 19 2.759 0.351 10.018 0.9148 -0.2993 0.1788
2408SOL M 20 2.753 0.340 9.932 0.0188 -0.4869 0.2532
3.74820 3.74820 12.49399
Generated by trjconv t= 27000.00000 step= 13500000
20
1132SOL O 1 2.316 0.602 11.132 -0.2939 -0.1768 0.0363
1132SOL H 2 2.234 0.554 11.126 -1.0577 1.0041 0.5022
1132SOL H 3 2.366 0.575 11.056 -1.0689 -1.0060 -0.1925
1132SOL M 4 2.312 0.592 11.121 -0.5009 -0.1295 0.0687
1180SOL O 5 2.837 3.179 11.449 -0.5694 0.3917 0.0182
1180SOL H 6 2.749 3.153 11.421 0.1515 -1.3734 -0.8020
1180SOL H 7 2.879 3.096 11.473 0.8464 1.2108 0.4582
1180SOL M 8 2.831 3.164 11.448 -0.2817 0.2644 -0.0329
1849SOL O 9 1.997 3.590 11.194 0.1089 -0.4460 0.6934
1849SOL H 10 2.092 3.583 11.197 0.0285 -1.5256 1.5359
1849SOL H 11 1.968 3.512 11.146 -0.2076 2.0573 -3.6580
1849SOL M 12 2.006 3.578 11.188 0.0553 -0.2544 0.2213
1917SOL O 13 3.487 0.858 9.161 -0.3834 0.0127 0.0258
1917SOL H 14 3.436 0.901 9.092 -2.2112 -0.0817 1.2379
1917SOL H 15 3.428 0.791 9.196 1.1308 -1.1023 0.5561
1917SOL M 16 3.472 0.855 9.156 -0.4256 -0.1501 0.2608
2408SOL O 17 2.413 0.253 9.628 -0.0932 -0.0367 -0.2342
2408SOL H 18 2.466 0.300 9.692 -0.4862 0.5484 -0.3326
2408SOL H 19 2.406 0.313 9.554 0.2368 -0.6472 -0.7752
2408SOL M 20 2.419 0.267 9.626 -0.1016 -0.0401 -0.3209
3.75060 3.75060 12.50199
Generated by trjconv t= 28000.00000 step= 14000000
20
1132SOL O 1 2.406 0.621 11.130 0.0044 -0.5084 -0.0378
1132SOL H 2 2.330 0.576 11.092 -0.7473 -0.1485 0.9838
1132SOL H 3 2.479 0.598 11.073 -1.0761 0.0439 -1.7069
1132SOL M 4 2.406 0.612 11.117 -0.2422 -0.3857 -0.1249
1180SOL O 5 2.821 3.174 11.344 -0.4781 0.1269 -0.4261
1180SOL H 6 2.742 3.187 11.293 -1.5407 -1.9921 0.5390
1180SOL H 7 2.835 3.079 11.343 0.7802 0.2397 1.2179
1180SOL M 8 2.812 3.163 11.337 -0.4518 -0.1431 -0.0749
1849SOL O 9 2.008 3.561 11.173 -0.0626 0.2713 0.0740
1849SOL H 10 2.098 3.587 11.191 0.4603 -0.5981 -1.1646
1849SOL H 11 2.015 3.501 11.098 -1.6691 0.2171 -0.0594
1849SOL M 12 2.021 3.556 11.165 -0.2084 0.1470 -0.1106
1917SOL O 13 3.566 1.071 9.176 -0.2191 0.2919 -0.3404
1917SOL H 14 3.533 1.070 9.086 -0.1148 0.0550 -0.3758
1917SOL H 15 3.585 0.979 9.196 -2.6557 -0.0483 0.8199
1917SOL M 16 3.564 1.059 9.166 -0.5331 0.2142 -0.1893
2408SOL O 17 2.454 0.248 9.694 0.0186 -0.7545 0.2112
2408SOL H 18 2.369 0.285 9.717 0.0326 -1.1935 1.0361
2408SOL H 19 2.476 0.288 9.610 0.1404 1.2995 1.1528
2408SOL M 20 2.446 0.258 9.686 0.0368 -0.5371 0.4492
3.75217 3.75217 12.50724
Generated by trjconv t= 29000.00000 step= 14500000
20
1132SOL O 1 2.410 0.567 11.069 0.2288 -0.4415 0.6111
1132SOL H 2 2.323 0.533 11.049 0.4017 -0.5561 0.0358
1132SOL H 3 2.470 0.505 11.029 0.5837 -0.4000 1.0646
1132SOL M 4 2.407 0.554 11.061 0.2997 -0.4514 0.5946
1180SOL O 5 2.812 3.127 11.313 -0.0193 -0.1099 -0.2775
1180SOL H 6 2.723 3.124 11.278 -0.3061 -0.0623 0.4230
1180SOL H 7 2.825 3.042 11.354 -0.9341 0.9196 2.4029
1180SOL M 8 2.802 3.115 11.314 -0.1811 0.0349 0.1779
1849SOL O 9 2.015 3.552 11.143 -0.0309 -0.0841 0.0437
1849SOL H 10 2.108 3.563 11.126 0.6313 -2.5899 1.5849
1849SOL H 11 1.987 3.484 11.081 -0.7159 0.2487 -0.0210
1849SOL M 12 2.023 3.544 11.132 -0.0339 -0.3766 0.2418
1917SOL O 13 3.579 0.654 8.735 -0.0727 0.0167 -0.0806
1917SOL H 14 3.567 0.559 8.733 -0.4219 0.0645 -0.6072
1917SOL H 15 3.664 0.667 8.777 -0.7565 -0.4419 1.5128
1917SOL M 16 3.589 0.643 8.740 -0.2117 -0.0386 0.0629
2408SOL O 17 2.569 0.278 9.664 -0.3972 0.1309 0.1298
2408SOL H 18 2.479 0.298 9.692 -0.9666 -0.9075 -0.8874
2408SOL H 19 2.576 0.320 9.578 0.5786 1.3716 0.7824
2408SOL M 20 2.557 0.287 9.656 -0.3426 0.1581 0.0806
3.74802 3.74802 12.49338
Generated by trjconv t= 30000.00000 step= 15000000
20
1132SOL O 1 2.410 0.475 11.284 0.1154 -0.0777 0.0399
1132SOL H 2 2.385 0.523 11.363 -0.6833 -0.4030 0.0006
1132SOL H 3 2.328 0.467 11.235 0.4665 -0.4815 -0.4925
1132SOL M 4 2.395 0.480 11.288 0.0552 -0.1758 -0.0367
1180SOL O 5 2.737 3.170 11.380 -0.5790 -0.1115 -0.0542
1180SOL H 6 2.658 3.170 11.325 0.2685 -0.6464 -1.3009
1180SOL H 7 2.750 3.077 11.402 -0.5628 0.0331 0.5681
1180SOL M 8 2.728 3.157 11.376 -0.4628 -0.1640 -0.1378
1849SOL O 9 2.108 3.612 10.851 0.0237 -0.4116 -0.6463
1849SOL H 10 2.161 3.603 10.930 -0.4107 1.1104 -0.1601
1849SOL H 11 2.167 3.590 10.780 1.6803 2.1980 -0.2050
1849SOL M 12 2.123 3.608 10.852 0.1882 0.1444 -0.5217
1917SOL O 13 3.572 0.914 8.731 -0.0537 0.1687 0.2334
1917SOL H 14 3.593 0.850 8.799 -1.0103 -1.1459 -0.6686
1917SOL H 15 3.574 0.999 8.777 -1.1770 -0.7177 2.0283
1917SOL M 16 3.575 0.917 8.747 -0.3335 -0.1275 0.3538
2408SOL O 17 2.442 0.275 9.660 0.0361 0.2873 0.1299
2408SOL H 18 2.352 0.306 9.671 0.1507 0.0286 2.1803
2408SOL H 19 2.473 0.318 9.580 -1.1477 2.2221 0.6672
2408SOL M 20 2.434 0.285 9.651 -0.1078 0.5128 0.4787
3.75334 3.75334 12.51114
Generated by trjconv t= 31000.00000 step= 15500000
20
1132SOL O 1 2.397 0.740 11.124 0.2608 0.1346 0.6483
1132SOL H 2 2.471 0.687 11.095 -0.9264 -1.0617 -0.3161
1132SOL H 3 2.321 0.682 11.118 -0.9731 1.6963 0.3154
1132SOL M 4 2.396 0.725 11.119 -0.0650 0.1837 0.4735
1180SOL O 5 2.864 3.193 11.373 0.2464 0.4516 0.0190
1180SOL H 6 2.794 3.258 11.369 0.4929 0.7200 0.0211
1180SOL H 7 2.822 3.110 11.351 0.4554 0.9953 -2.7531
1180SOL M 8 2.849 3.191 11.369 0.3078 0.5609 -0.3543
1849SOL O 9 2.208 3.718 10.866 0.0591 -0.0282 -0.4587
1849SOL H 10 2.227 3.705 10.959 -0.1233 1.2582 -0.2237
1849SOL H 11 2.268 3.658 10.821 -1.3585 -2.3151 0.5013
1849SOL M 12 2.219 3.708 10.872 -0.1560 -0.1628 -0.2980
1917SOL O 13 3.320 1.043 9.025 0.1099 -0.2271 -0.2185
1917SOL H 14 3.294 0.976 8.963 -1.7598 1.2272 -1.1111
1917SOL H 15 3.398 1.083 8.986 -0.0836 -0.4010 -0.7885
1917SOL M 16 3.327 1.040 9.012 -0.1677 -0.0548 -0.4158
2408SOL O 17 2.486 0.334 9.652 0.0466 0.0764 0.3818
2408SOL H 18 2.393 0.355 9.666 0.2621 1.2729 0.1292
2408SOL H 19 2.507 0.376 9.569 -0.0551 -3.1305 -1.4433
2408SOL M 20 2.476 0.342 9.643 0.0619 -0.1942 0.1025
3.74996 3.74996 12.49987
Generated by trjconv t= 32000.00000 step= 16000000
20
1132SOL O 1 2.387 0.633 11.089 0.2091 0.3766 -0.2160
1132SOL H 2 2.461 0.579 11.063 -0.7191 -1.8300 1.4031
1132SOL H 3 2.311 0.575 11.083 -1.0859 1.9306 0.2356
1132SOL M 4 2.387 0.618 11.084 -0.0899 0.2888 0.0629
1180SOL O 5 2.790 3.267 11.373 -0.2062 -1.0535 0.3065
1180SOL H 6 2.716 3.312 11.333 -0.0686 -1.0678 0.0281
1180SOL H 7 2.857 3.265 11.304 0.0671 -1.0022 0.5701
1180SOL M 8 2.789 3.273 11.358 -0.1508 -1.0484 0.3042
1849SOL O 9 2.150 3.550 10.768 -0.2819 -0.2757 -0.8869
1849SOL H 10 2.217 3.496 10.809 0.8337 0.7575 -1.2960
1849SOL H 11 2.159 3.534 10.674 0.5344 1.1029 -1.0738
1849SOL M 12 2.160 3.541 10.761 -0.0219 0.0489 -0.9670
1917SOL O 13 3.110 1.056 8.440 -0.0256 -0.1150 0.0543
1917SOL H 14 3.149 1.084 8.522 -0.9424 -1.4922 1.0065
1917SOL H 15 3.122 1.130 8.381 -1.0473 1.6869 1.9797
1917SOL M 16 3.117 1.070 8.443 -0.2865 -0.0578 0.4416
2408SOL O 17 2.460 0.289 9.675 0.3013 0.0527 -0.2559
2408SOL H 18 2.373 0.324 9.690 -0.1114 -0.9593 -0.2310
2408SOL H 19 2.490 0.332 9.595 0.4254 1.5702 0.5743
2408SOL M 20 2.453 0.299 9.666 0.2625 0.1207 -0.1407
3.75093 3.75093 12.50310
Generated by trjconv t= 33000.00000 step= 16500000
20
1132SOL O 1 2.423 0.616 11.123 0.3599 0.1793 0.3775
1132SOL H 2 2.493 0.591 11.063 0.2222 3.3151 -1.3408
1132SOL H 3 2.349 0.561 11.099 1.6986 -2.1344 1.2124
1132SOL M 4 2.422 0.606 11.112 0.5214 0.2900 0.2594
1180SOL O 5 2.781 3.222 11.387 -0.0601 0.0070 -0.0647
1180SOL H 6 2.691 3.252 11.375 -0.5354 -0.5826 1.7919
1180SOL H 7 2.832 3.274 11.325 -1.7791 -0.3056 -1.8316
1180SOL M 8 2.776 3.233 11.377 -0.3555 -0.1144 -0.0529
1849SOL O 9 2.122 3.600 10.788 -0.4725 -0.0117 0.1861
1849SOL H 10 2.200 3.561 10.828 0.5625 0.8639 -0.9158
1849SOL H 11 2.102 3.542 10.714 -0.0687 0.4849 -0.3161
1849SOL M 12 2.129 3.587 10.783 -0.2788 0.1731 -0.0296
1917SOL O 13 2.835 1.229 8.702 -0.1864 0.2400 0.3285
1917SOL H 14 2.747 1.248 8.671 -0.4017 0.7806 1.2377
1917SOL H 15 2.828 1.142 8.743 -0.3051 0.3012 0.4359
1917SOL M 16 2.822 1.220 8.703 -0.2314 0.3210 0.4654
2408SOL O 17 2.422 0.317 9.681 0.2923 0.0997 0.6470
2408SOL H 18 2.327 0.327 9.693 0.2395 -0.3144 0.5827
2408SOL H 19 2.436 0.336 9.588 0.7525 3.6875 1.2948
2408SOL M 20 2.411 0.321 9.670 0.3473 0.5268 0.7257
3.75018 3.75018 12.50062
Generated by trjconv t= 34000.00000 step= 17000000
20
1132SOL O 1 2.390 0.656 11.175 -0.2766 0.4462 0.3854
1132SOL H 2 2.465 0.632 11.121 0.1520 2.0271 0.2324
1132SOL H 3 2.318 0.603 11.141 0.8491 -1.4594 0.8568
1132SOL M 4 2.390 0.646 11.163 -0.0672 0.4025 0.4282
1180SOL O 5 2.745 3.240 11.423 0.3956 0.5565 0.0185
1180SOL H 6 2.656 3.238 11.388 0.5240 0.4172 -0.3088
1180SOL H 7 2.801 3.249 11.345 0.6295 1.4704 0.2804
1180SOL M 8 2.741 3.241 11.407 0.4443 0.6607 0.0100
1849SOL O 9 2.176 3.624 10.771 -0.0787 -0.3391 -0.2042
1849SOL H 10 2.224 3.585 10.844 1.3836 -0.2657 -1.0843
1849SOL H 11 2.154 3.712 10.802 -0.7075 -0.7899 0.6556
1849SOL M 12 2.180 3.631 10.785 0.0336 -0.3899 -0.2065
1917SOL O 13 3.170 1.026 8.457 0.3344 0.0135 -0.4829
1917SOL H 14 3.172 1.111 8.413 -0.1219 1.1690 1.6230
1917SOL H 15 3.120 1.041 8.537 0.8432 -2.0785 0.2996
1917SOL M 16 3.163 1.040 8.461 0.3415 -0.1126 -0.0939
2408SOL O 17 2.457 0.356 9.690 -0.4151 -0.4525 -0.1609
2408SOL H 18 2.365 0.379 9.701 -0.7886 -1.4569 -1.0473
2408SOL H 19 2.479 0.387 9.602 0.3781 0.6235 0.3874
2408SOL M 20 2.447 0.364 9.680 -0.3586 -0.4428 -0.2060
3.75414 3.75414 12.51381
Generated by trjconv t= 35000.00000 step= 17500000
20
1132SOL O 1 2.145 0.642 10.852 0.1759 0.0986 0.0418
1132SOL H 2 2.198 0.606 10.781 0.5708 0.8032 -0.0243
1132SOL H 3 2.163 0.584 10.927 -0.2821 -0.6749 -0.4311
1132SOL M 4 2.155 0.629 10.853 0.1675 0.0893 -0.0305
1180SOL O 5 2.757 3.306 11.362 0.2326 -0.0700 -0.4421
1180SOL H 6 2.672 3.350 11.365 0.5683 0.5711 -0.3980
1180SOL H 7 2.789 3.320 11.273 0.3870 -0.1427 -0.4005
1180SOL M 8 2.750 3.314 11.350 0.2986 0.0067 -0.4311
1849SOL O 9 2.141 3.540 10.779 0.4678 0.4744 0.1063
1849SOL H 10 2.200 3.498 10.842 0.8220 1.1787 0.2543
1849SOL H 11 2.151 3.634 10.797 0.3875 0.6667 -0.8371
1849SOL M 12 2.151 3.547 10.790 0.5046 0.5950 -0.0010
1917SOL O 13 3.458 1.390 8.546 0.0549 0.1923 -0.0879
1917SOL H 14 3.468 1.399 8.451 -1.9715 0.6471 -0.2860
1917SOL H 15 3.443 1.297 8.560 0.5917 0.0875 -0.1711
1917SOL M 16 3.458 1.379 8.535 -0.1454 0.2393 -0.1254
2408SOL O 17 2.394 0.368 9.643 -0.1558 -0.1401 0.4118
2408SOL H 18 2.438 0.379 9.728 -1.1374 0.7885 0.8221
2408SOL H 19 2.304 0.395 9.659 -0.2896 0.3309 -1.0071
2408SOL M 20 2.388 0.373 9.657 -0.3059 0.0483 0.2761
3.74906 3.74906 12.49688
Generated by trjconv t= 36000.00000 step= 18000000
20
1132SOL O 1 2.333 0.380 10.920 -0.0210 0.0862 0.5824
1132SOL H 2 2.320 0.379 10.825 -1.6295 -0.1065 0.7617
1132SOL H 3 2.427 0.371 10.932 0.2262 0.2785 -0.9948
1132SOL M 4 2.344 0.378 10.909 -0.2043 0.0862 0.3943
1180SOL O 5 2.764 3.281 11.374 -0.0591 0.4968 -0.3394
1180SOL H 6 2.682 3.328 11.386 0.0272 0.4237 0.6156
1180SOL H 7 2.793 3.304 11.286 0.7546 3.4420 0.6034
1180SOL M 8 2.757 3.290 11.364 0.0619 0.8832 -0.0844
1849SOL O 9 2.149 3.535 10.811 -0.7594 -0.0633 0.2803
1849SOL H 10 2.201 3.494 10.879 -1.3938 -0.4605 0.5389
1849SOL H 11 2.188 3.621 10.799 0.8878 -0.8942 -0.6059
1849SOL M 12 2.161 3.541 10.818 -0.6231 -0.2288 0.1960
1917SOL O 13 3.146 1.191 8.289 0.5601 0.4176 -0.1605
1917SOL H 14 3.165 1.126 8.356 -1.0786 0.5104 0.4363
1917SOL H 15 3.165 1.146 8.206 0.3421 -0.5117 0.2757
1917SOL M 16 3.151 1.176 8.287 0.3102 0.3050 -0.0210
2408SOL O 17 2.402 0.350 9.639 0.0048 0.6385 -0.2783
2408SOL H 18 2.320 0.397 9.655 -0.1171 0.5589 -0.6780
2408SOL H 19 2.458 0.375 9.712 -1.2279 -1.2556 1.4244
2408SOL M 20 2.398 0.360 9.651 -0.1774 0.3729 -0.1025
3.74951 3.74951 12.49838
Generated by trjconv t= 37000.00000 step= 18500000
20
1132SOL O 1 2.247 0.596 10.890 -0.1883 -0.3987 -0.4181
1132SOL H 2 2.242 0.683 10.930 -2.1217 -0.4621 -0.3959
1132SOL H 3 2.337 0.567 10.905 0.7304 1.9113 -1.1425
1132SOL M 4 2.258 0.604 10.898 -0.3250 -0.0963 -0.5131
1180SOL O 5 2.704 3.251 11.356 0.4630 0.4433 -0.0174
1180SOL H 6 2.617 3.284 11.331 0.3445 0.8541 0.8742
1180SOL H 7 2.761 3.273 11.283 0.0116 1.0702 -0.1843
1180SOL M 8 2.700 3.259 11.343 0.3862 0.5828 0.0801
1849SOL O 9 2.189 3.343 10.880 0.1101 -0.4073 -0.0201
1849SOL H 10 2.263 3.346 10.941 0.8550 1.3943 -0.9177
1849SOL H 11 2.196 3.258 10.838 2.1265 -0.0171 -0.5744
1849SOL M 12 2.200 3.332 10.883 0.4817 -0.1124 -0.2160
1917SOL O 13 3.138 0.867 8.492 -0.0688 0.0293 0.1335
1917SOL H 14 3.194 0.885 8.417 -1.6229 -0.0802 -1.1089
1917SOL H 15 3.128 0.772 8.493 2.0043 -0.2573 2.1009
1917SOL M 16 3.144 0.856 8.482 0.0011 -0.0241 0.2317
2408SOL O 17 2.470 0.227 9.609 0.4352 0.0104 -0.2218
2408SOL H 18 2.433 0.309 9.642 -0.0430 -1.0484 2.1210
2408SOL H 19 2.551 0.217 9.659 -0.5619 -1.9256 1.1166
2408SOL M 20 2.476 0.237 9.620 0.2366 -0.3926 0.2737
3.74886 3.74886 12.49622
Generated by trjconv t= 38000.00000 step= 19000000
20
1132SOL O 1 2.253 0.320 10.979 -0.6126 0.3374 0.1989
1132SOL H 2 2.339 0.361 10.978 -0.3720 -0.1392 0.6450
1132SOL H 3 2.201 0.373 11.040 0.2326 -1.0374 2.2403
1132SOL M 4 2.258 0.333 10.987 -0.4665 0.0882 0.5336
1180SOL O 5 2.684 3.252 11.392 -0.2026 -0.5926 0.5306
1180SOL H 6 2.602 3.299 11.377 0.9056 1.3637 0.3831
1180SOL H 7 2.741 3.278 11.319 0.8921 -1.1684 1.1457
1180SOL M 8 2.681 3.262 11.380 0.0939 -0.4069 0.5937
1849SOL O 9 2.162 3.312 10.900 -0.2533 -0.3391 0.4834
1849SOL H 10 2.242 3.332 10.948 -0.2708 -1.1600 0.8830
1849SOL H 11 2.160 3.216 10.896 -1.0734 -0.3227 0.2417
1849SOL M 12 2.172 3.302 10.906 -0.3661 -0.4475 0.5050
1917SOL O 13 3.167 0.774 8.327 -0.3165 -0.2494 0.3515
1917SOL H 14 3.228 0.699 8.324 -1.8352 -1.5229 0.0814
1917SOL H 15 3.153 0.797 8.236 -1.5562 -1.1028 0.3057
1917SOL M 16 3.174 0.767 8.315 -0.6877 -0.5357 0.3085
2408SOL O 17 2.423 0.256 9.655 0.3172 0.0762 -0.1996
2408SOL H 18 2.351 0.317 9.644 -0.1705 -0.8261 -2.5224
2408SOL H 19 2.496 0.297 9.608 1.2272 0.7405 1.6973
2408SOL M 20 2.423 0.269 9.647 0.3741 0.0442 -0.2570
3.75066 3.75066 12.50218
Generated by trjconv t= 39000.00000 step= 19500000
20
1132SOL O 1 2.217 0.327 10.727 -0.0409 0.5963 0.3604
1132SOL H 2 2.179 0.385 10.661 0.5707 0.2775 -0.2855
1132SOL H 3 2.311 0.326 10.707 -0.1878 -1.8009 -0.6370
1132SOL M 4 2.224 0.334 10.715 0.0217 0.2308 0.1397
1180SOL O 5 2.808 3.232 11.412 0.2654 0.2175 -0.2972
1180SOL H 6 2.736 3.294 11.408 -0.5157 -0.7147 -1.5714
1180SOL H 7 2.848 3.234 11.325 1.6086 0.4899 0.2890
1180SOL M 8 2.804 3.240 11.400 0.3409 0.1287 -0.3896
1849SOL O 9 2.219 3.322 10.938 0.4965 0.0683 -0.5537
1849SOL H 10 2.309 3.324 10.972 0.3834 1.4305 -0.2986
1849SOL H 11 2.204 3.229 10.917 2.5900 0.0290 -2.2686
1849SOL M 12 2.229 3.309 10.940 0.7631 0.2463 -0.7501
1917SOL O 13 3.370 0.555 8.108 -0.3261 0.2310 -0.2142
1917SOL H 14 3.345 0.643 8.137 -2.4288 -0.1563 -0.6599
1917SOL H 15 3.364 0.559 8.012 -2.0127 -0.7863 -0.1845
1917SOL M 16 3.366 0.567 8.099 -0.8361 0.0419 -0.2704
2408SOL O 17 2.408 0.280 9.740 -0.0895 0.5480 0.2102
2408SOL H 18 2.344 0.347 9.715 -0.9999 -0.3279 0.1289
2408SOL H 19 2.480 0.292 9.678 -0.6011 0.9269 -0.3265
2408SOL M 20 2.409 0.291 9.728 -0.2809 0.4811 0.1273
3.74945 3.74945 12.49817
Generated by trjconv t= 40000.00000 step= 20000000
20
1132SOL O 1 2.197 0.301 10.693 0.0487 0.0281 -0.7600
1132SOL H 2 2.160 0.388 10.681 0.4753 0.6693 1.8875
1132SOL H 3 2.288 0.309 10.663 0.0568 0.4642 -0.6241
1132SOL M 4 2.204 0.314 10.688 0.1072 0.1731 -0.3858
1180SOL O 5 2.765 3.174 11.341 -0.5073 -0.4213 -0.0914
1180SOL H 6 2.678 3.205 11.318 -0.0618 0.1723 -1.0364
1180SOL H 7 2.819 3.196 11.265 0.0822 -2.5160 -0.3280
1180SOL M 8 2.761 3.181 11.328 -0.3681 -0.6232 -0.2508
1849SOL O 9 2.244 3.295 10.933 0.4879 -0.1529 -0.1302
1849SOL H 10 2.333 3.288 10.969 0.1005 0.6449 1.0314
1849SOL H 11 2.226 3.208 10.897 0.9640 -0.9572 1.4892
1849SOL M 12 2.254 3.282 10.933 0.4997 -0.1538 0.2441
1917SOL O 13 3.383 0.660 8.217 0.0991 0.5002 0.0357
1917SOL H 14 3.320 0.589 8.227 -0.1674 0.3156 -2.2919
1917SOL H 15 3.336 0.739 8.244 -0.3305 0.0812 0.5272
1917SOL M 16 3.368 0.661 8.222 0.0055 0.4190 -0.2112
2408SOL O 17 2.472 0.179 9.740 0.3439 -0.7068 0.3722
2408SOL H 18 2.520 0.177 9.658 -0.9511 0.4220 -0.4500
2408SOL H 19 2.531 0.224 9.801 0.1571 1.1541 -0.7600
2408SOL M 20 2.486 0.185 9.737 0.1445 -0.3044 0.1087
3.75151 3.75151 12.50505
Generated by trjconv t= 41000.00000 step= 20500000
20
1132SOL O 1 2.507 0.359 10.658 0.2759 0.5646 -0.4517
1132SOL H 2 2.505 0.406 10.574 1.3850 2.5088 0.5226
1132SOL H 3 2.572 0.406 10.709 1.6780 -2.2870 0.5777
1132SOL M 4 2.516 0.372 10.653 0.6138 0.4425 -0.1822
1180SOL O 5 2.857 3.248 11.377 0.3716 -0.0671 -0.2723
1180SOL H 6 2.795 3.319 11.363 0.1565 -0.2086 -0.0563
1180SOL H 7 2.910 3.246 11.297 -0.1331 -0.1729 -0.6116
1180SOL M 8 2.856 3.257 11.364 0.2749 -0.1004 -0.2894
1849SOL O 9 2.292 3.350 10.910 0.0101 -0.7005 0.9873
1849SOL H 10 2.379 3.333 10.947 1.5402 -1.4587 -2.5616
1849SOL H 11 2.264 3.265 10.876 -1.5864 -0.1904 0.9418
1849SOL M 12 2.300 3.336 10.910 0.0012 -0.7337 0.5035
1917SOL O 13 3.236 0.668 8.293 -0.0903 0.0071 0.1411
1917SOL H 14 3.259 0.575 8.297 0.0004 -0.0064 -0.5379
1917SOL H 15 3.167 0.672 8.226 0.8917 0.6100 -0.8755
1917SOL M 16 3.230 0.656 8.284 0.0541 0.0864 -0.0873
2408SOL O 17 2.410 0.184 9.775 -0.3310 0.1378 -0.1988
2408SOL H 18 2.487 0.214 9.727 -0.3075 -1.2097 -1.0393
2408SOL H 19 2.445 0.130 9.846 -0.4470 0.8642 0.4281
2408SOL M 20 2.425 0.181 9.779 -0.3434 0.0542 -0.2275
3.75009 3.75009 12.50031
Generated by trjconv t= 42000.00000 step= 21000000
20
1132SOL O 1 2.545 0.476 10.597 -0.1724 -0.2078 0.1012
1132SOL H 2 2.625 0.470 10.649 0.3075 -1.9387 -0.7699
1132SOL H 3 2.550 0.561 10.554 0.8473 -0.0060 0.6019
1132SOL M 4 2.556 0.486 10.599 0.0294 -0.4136 0.0510
1180SOL O 5 2.893 3.248 11.336 -0.0722 0.2702 -0.2342
1180SOL H 6 2.819 3.306 11.320 -0.9381 -1.1028 -1.4245
1180SOL H 7 2.952 3.262 11.262 -0.1494 -0.1362 -0.3797
1180SOL M 8 2.891 3.257 11.324 -0.1992 0.0308 -0.4139
1849SOL O 9 2.271 3.361 10.919 -0.2910 0.0958 0.3865
1849SOL H 10 2.351 3.342 10.968 0.3516 1.4370 -0.0642
1849SOL H 11 2.250 3.280 10.874 0.2501 -0.5615 1.2941
1849SOL M 12 2.279 3.348 10.919 -0.1316 0.1879 0.4482
1917SOL O 13 3.500 0.738 8.303 -0.1588 -0.2850 -0.1215
1917SOL H 14 3.502 0.655 8.351 1.6904 0.3329 0.9578
1917SOL H 15 3.530 0.715 8.215 1.9471 -0.5618 0.6088
1917SOL M 16 3.504 0.724 8.297 0.3735 -0.2391 0.1221
2408SOL O 17 2.326 0.271 9.676 -0.7362 -0.0419 0.0542
2408SOL H 18 2.275 0.343 9.640 -0.5319 0.1245 0.0895
2408SOL H 19 2.406 0.270 9.624 -1.9871 -2.1973 -1.9965
2408SOL M 20 2.330 0.281 9.664 -0.8769 -0.3096 -0.2170
3.74822 3.74822 12.49408
Generated by trjconv t= 43000.00000 step= 21500000
20
1132SOL O 1 2.343 0.202 10.822 -0.3949 -0.1627 0.5324
1132SOL H 2 2.421 0.244 10.858 0.0777 -0.8053 0.2792
1132SOL H 3 2.377 0.135 10.763 -1.1441 0.2903 -0.4612
1132SOL M 4 2.358 0.199 10.819 -0.4320 -0.1882 0.3643
1180SOL O 5 2.880 3.221 11.419 0.4003 0.2192 0.5217
1180SOL H 6 2.800 3.269 11.397 0.3392 -0.0890 0.0549
1180SOL H 7 2.927 3.214 11.336 0.2771 -0.7707 0.5246
1180SOL M 8 2.875 3.226 11.405 0.3755 0.0445 0.4592
1849SOL O 9 2.226 3.338 10.941 -0.1087 -0.0664 -0.4568