1 643 FEP Test Calculation (18.6216 Ang Cube, 1 Ion, 214 Waters) 2 1 X- 7.816054 0.206446 1.620340 4 3 2 O 8.975422 6.329660 -1.089552 1 3 4 4 3 H 8.649951 5.996599 -0.253267 2 2 5 4 H 9.802212 5.867212 -1.226637 2 2 6 5 O -5.451873 0.004527 4.941494 1 6 7 7 6 H -5.797181 0.235998 4.079279 2 5 8 7 H -5.070984 -0.865436 4.821825 2 5 9 8 O 6.632490 -4.733971 4.660547 1 9 10 10 9 H 5.792710 -4.284941 4.563732 2 8 11 10 H 6.401614 -5.611853 4.964274 2 8 12 11 O -5.901418 3.345272 -3.248920 1 12 13 13 12 H -6.081743 3.568850 -2.335832 2 11 14 13 H -6.738690 3.029154 -3.588447 2 11 15 14 O -0.438149 4.033357 7.487553 1 15 16 16 15 H -1.223467 4.577646 7.430479 2 14 17 16 H 0.271947 4.605314 7.196243 2 14 18 17 O 7.484061 -8.917570 6.689538 1 18 19 19 18 H 6.533105 -8.997770 6.615488 2 17 20 19 H 7.770691 -8.646658 5.817367 2 17 21 20 O 8.449722 -5.835494 8.965620 1 21 22 22 21 H 8.586515 -6.293543 9.794903 2 20 23 22 H 7.692337 -5.272200 9.124681 2 20 24 23 O 0.513816 -7.770088 7.165836 1 24 25 25 24 H 1.115986 -7.478267 7.850281 2 23 26 25 H 1.041646 -8.343828 6.610452 2 23 27 26 O -0.244922 -7.321659 -1.095825 1 27 28 28 27 H -0.875948 -6.810932 -1.602971 2 26 29 28 H -0.704561 -7.532262 -0.283045 2 26 30 29 O 8.470337 -8.161118 4.174096 1 30 31 31 30 H 8.779481 -8.841196 3.575635 2 29 32 31 H 8.208446 -7.439378 3.602486 2 29 33 32 O -7.785809 0.647276 0.183640 1 33 34 34 33 H -8.137165 1.194035 -0.519094 2 32 35 34 H -8.486238 0.614489 0.835221 2 32 36 35 O -1.693784 -0.604014 -8.798047 1 36 37 37 36 H -1.077001 -1.033874 -8.205568 2 35 38 37 H -2.510779 -0.557454 -8.301476 2 35 39 38 O 4.734882 -9.285218 6.530965 1 39 40 40 39 H 4.125197 -10.001985 6.706355 2 38 41 40 H 4.266672 -8.715890 5.920328 2 38 42 41 O 7.649248 8.331483 -9.108604 1 42 43 43 42 H 7.928512 9.078016 -8.578573 2 41 44 43 H 7.780940 8.616513 -10.012843 2 41 45 44 O 4.737369 5.230962 9.083765 1 45 46 46 45 H 4.081170 4.662317 8.680926 2 44 47 46 H 4.675895 5.042476 10.020208 2 44 48 47 O -4.820138 -2.566793 -8.646898 1 48 49 49 48 H -5.491953 -2.792789 -8.003606 2 47 50 49 H -5.261739 -2.644751 -9.492560 2 47 51 50 O 3.308312 8.882495 -5.484369 1 51 52 52 51 H 2.499182 8.371682 -5.509093 2 50 53 52 H 3.050609 9.721964 -5.103433 2 50 54 53 O 0.307352 -4.934934 5.844031 1 54 55 55 54 H 0.285901 -5.757566 6.332958 2 53 56 55 H 1.216096 -4.850995 5.555293 2 53 57 56 O -3.454885 -6.880685 8.549456 1 57 58 58 57 H -2.714643 -7.370695 8.907459 2 56 59 58 H -3.195943 -5.962613 8.628981 2 56 60 59 O -0.973424 5.669671 -0.547540 1 60 61 61 60 H -0.211294 5.120416 -0.363935 2 59 62 61 H -1.433697 5.213703 -1.252149 2 59 63 62 O 6.658840 -3.183204 -2.991188 1 63 64 64 63 H 7.327129 -3.696312 -3.445438 2 62 65 64 H 7.148448 -2.490651 -2.547468 2 62 66 65 O -7.810564 -5.400240 -5.746963 1 66 67 67 66 H -7.013813 -5.323437 -5.222060 2 65 68 67 H -7.536231 -5.875022 -6.531537 2 65 69 68 O 1.043351 -4.244178 -1.542531 1 69 70 70 69 H 0.313729 -4.863197 -1.568968 2 68 71 70 H 1.114529 -3.918655 -2.439861 2 68 72 71 O 5.144814 4.966013 1.905369 1 72 73 73 72 H 5.499359 5.853657 1.854197 2 71 74 73 H 5.049793 4.799235 2.843126 2 71 75 74 O -4.038624 4.122442 -5.508029 1 75 76 76 75 H -4.210369 3.767547 -4.635799 2 74 77 76 H -4.866730 4.524064 -5.771038 2 74 78 77 O 9.123351 3.366724 4.513030 1 78 79 79 78 H 9.840876 3.199601 3.901916 2 77 80 79 H 9.556749 3.599857 5.334034 2 77 81 80 O -8.262518 2.693605 -4.205112 1 81 82 82 81 H -8.402536 2.329193 -5.079087 2 80 83 82 H -8.757917 3.512636 -4.204408 2 80 84 83 O 2.245945 -3.894146 -4.048408 1 84 85 85 84 H 2.186441 -3.044074 -4.484379 2 83 86 85 H 2.324436 -4.525613 -4.763475 2 83 87 86 O 3.327330 -8.627744 -8.447518 1 87 88 88 87 H 4.052773 -9.117589 -8.834839 2 86 89 88 H 3.708132 -8.202297 -7.679261 2 86 90 89 O -6.745963 5.290534 -1.269720 1 90 91 91 90 H -5.794882 5.195054 -1.219106 2 89 92 91 H -6.883043 5.995515 -1.902525 2 89 93 92 O -7.951464 6.926121 -8.795785 1 93 94 94 93 H -8.218738 7.840827 -8.705734 2 92 95 94 H -8.585709 6.437971 -8.270737 2 92 96 95 O 2.739142 4.079483 5.330501 1 96 97 97 96 H 2.413969 4.979639 5.315844 2 95 98 97 H 3.645225 4.146698 5.029289 2 95 99 98 O -1.671248 4.638740 -2.883593 1 99 100 100 99 H -0.975141 3.986500 -2.962654 2 98 101 100 H -1.678490 5.085797 -3.729950 2 98 102 101 O 1.670674 -1.574387 -8.679801 1 102 103 103 102 H 2.014379 -2.170808 -9.344919 2 101 104 103 H 1.111407 -0.968862 -9.166415 2 101 105 104 O 4.510830 0.470054 1.274172 1 105 106 106 105 H 5.449945 0.377573 1.434617 2 104 107 106 H 4.098492 0.175924 2.086390 2 104 108 107 O -2.681137 8.022979 -5.256534 1 108 109 109 108 H -2.769599 8.227364 -4.325602 2 107 110 109 H -2.158469 7.221353 -5.277630 2 107 111 110 O 5.458030 -0.107889 -2.260027 1 111 112 112 111 H 4.855849 -0.676414 -1.780036 2 110 113 112 H 6.266172 -0.616454 -2.327110 2 110 114 113 O -7.194399 3.353908 -7.683085 1 114 115 115 114 H -6.283223 3.600821 -7.841276 2 113 116 115 H -7.283033 2.491158 -8.088103 2 113 117 116 O 1.449796 5.895545 8.609300 1 117 118 118 117 H 2.012685 5.121481 8.594660 2 116 119 118 H 1.633746 6.341709 7.782660 2 116 120 119 O -5.380171 -8.015986 -8.686472 1 120 121 121 120 H -4.781335 -7.570519 -9.285795 2 119 122 121 H -4.958687 -8.856381 -8.506692 2 119 123 122 O 2.056755 -6.642424 3.575003 1 123 124 124 123 H 2.607566 -6.029074 3.088545 2 122 125 124 H 2.246066 -6.457393 4.494872 2 122 126 125 O -1.085906 6.683465 -8.692479 1 126 127 127 126 H -0.546643 6.339655 -9.404675 2 125 128 127 H -0.541023 7.354475 -8.281286 2 125 129 128 O -8.077457 -6.282352 7.075743 1 129 130 130 129 H -8.885481 -6.007870 7.509322 2 128 131 130 H -8.293592 -6.282548 6.143264 2 128 132 131 O -6.080339 -7.005119 2.790683 1 132 133 133 132 H -6.213932 -7.769186 3.351565 2 131 134 133 H -5.493519 -6.439012 3.292079 2 131 135 134 O -3.493762 8.393420 -8.667425 1 135 136 136 135 H -4.057225 7.627220 -8.775501 2 134 137 136 H -2.691954 8.048199 -8.274795 2 134 138 137 O 4.958873 -5.744663 -3.279316 1 138 139 139 138 H 4.720408 -5.960594 -2.377795 2 137 140 139 H 4.980105 -4.787908 -3.299348 2 137 141 140 O -0.742956 -7.240962 3.612696 1 141 142 142 141 H 0.201726 -7.103017 3.681823 2 140 143 142 H -1.099682 -6.867026 4.418395 2 140 144 143 O -3.588077 8.261073 7.114120 1 144 145 145 144 H -4.420163 8.731718 7.065559 2 143 146 145 H -3.202704 8.540018 7.944729 2 143 147 146 O -8.040179 -5.123772 2.086304 1 147 148 148 147 H -7.503051 -4.344828 1.941486 2 146 149 148 H -7.407885 -5.828888 2.225041 2 146 150 149 O -1.735130 5.492263 -5.604068 1 150 151 151 150 H -2.586315 5.076171 -5.467744 2 149 152 151 H -1.571896 5.402798 -6.542995 2 149 153 152 O -7.533770 -9.319953 -4.058495 1 153 154 154 153 H -6.845826 -9.236980 -4.718860 2 152 155 154 H -7.862148 -8.428588 -3.940729 2 152 156 155 O 4.360805 -2.734023 -1.392921 1 156 157 157 156 H 4.607301 -3.195860 -0.591561 2 155 158 157 H 5.050639 -2.954485 -2.018826 2 155 159 158 O -3.981432 5.216806 -1.347232 1 159 160 160 159 H -3.614515 4.509874 -0.816335 2 158 161 160 H -3.418787 5.252862 -2.120772 2 158 162 161 O 1.871766 8.903222 5.815098 1 162 163 163 162 H 2.260377 8.029755 5.862733 2 161 164 163 H 1.118583 8.799405 5.233574 2 161 165 164 O 6.640132 3.716471 -5.533066 1 165 166 166 165 H 7.341816 3.906250 -6.155846 2 164 167 166 H 5.914336 4.274815 -5.811821 2 164 168 167 O 5.318269 7.227808 -5.264296 1 168 169 169 168 H 4.705762 7.956771 -5.362688 2 167 170 169 H 5.236040 6.967420 -4.346871 2 167 171 170 O -3.384972 -3.419072 6.044759 1 171 172 172 171 H -3.604202 -3.182051 5.143653 2 170 173 172 H -3.869085 -2.792270 6.582334 2 170 174 173 O -5.075718 -6.102094 -6.169980 1 174 175 175 174 H -4.537695 -6.718553 -6.666711 2 173 176 175 H -4.782290 -6.203006 -5.264470 2 173 177 176 O 1.500479 -6.227252 -6.741963 1 177 178 178 177 H 1.909284 -6.250542 -7.607162 2 176 179 178 H 0.731160 -5.669034 -6.854985 2 176 180 179 O -4.315285 -2.599867 3.656606 1 180 181 181 180 H -5.221191 -2.767882 3.397110 2 179 182 181 H -3.943719 -2.106556 2.925295 2 179 183 182 O 8.391461 3.991006 -7.544774 1 183 184 184 183 H 9.246180 3.569821 -7.635829 2 182 185 184 H 8.044035 4.024060 -8.436085 2 182 186 185 O 8.553423 -4.326675 -4.542141 1 186 187 187 186 H 9.134440 -4.746108 -5.176750 2 185 188 187 H 8.537300 -3.405973 -4.803444 2 185 189 188 O -2.122376 -3.496361 9.092812 1 189 190 190 189 H -2.490541 -2.711178 9.497996 2 188 191 190 H -2.630299 -3.612739 8.289878 2 188 192 191 O -5.571116 9.192045 -5.786491 1 192 193 193 192 H -5.086368 9.920046 -6.175421 2 191 194 193 H -4.941328 8.471729 -5.759205 2 191 195 194 O -6.396913 0.659250 7.410484 1 195 196 196 195 H -6.012035 0.845899 8.266792 2 194 197 196 H -5.649848 0.436782 6.854936 2 194 198 197 O 6.569816 -7.777695 -4.074601 1 198 199 199 198 H 6.132281 -6.971753 -3.800278 2 197 200 199 H 6.054958 -8.478433 -3.674450 2 197 201 200 O -8.944373 -6.498505 -0.965749 1 201 202 202 201 H -9.352470 -7.364159 -0.947522 2 200 203 202 H -8.114017 -6.614872 -0.504013 2 200 204 203 O 2.733510 -0.624148 4.688268 1 204 205 205 204 H 2.269036 0.104562 4.276589 2 203 206 205 H 2.293811 -0.744117 5.529995 2 203 207 206 O -8.408626 -4.135853 -2.244938 1 207 208 208 207 H -8.416777 -4.972449 -1.779886 2 206 209 208 H -9.060849 -4.240039 -2.937747 2 206 210 209 O -6.191884 0.659508 2.566434 1 210 211 211 210 H -5.945975 1.559291 2.781265 2 209 212 211 H -6.478969 0.700467 1.654218 2 209 213 212 O -3.675530 -0.664627 -6.357926 1 213 214 214 213 H -3.755300 -1.600523 -6.173624 2 212 215 214 H -3.580623 -0.257680 -5.496752 2 212 216 215 O -8.832195 8.657443 -1.786011 1 216 217 217 216 H -9.154450 7.764579 -1.662815 2 215 218 217 H -8.345230 8.625346 -2.609460 2 215 219 218 O 1.262919 -8.016883 -4.752155 1 219 220 220 219 H 1.416472 -7.564366 -5.581542 2 218 221 220 H 0.640119 -7.459049 -4.286134 2 218 222 221 O 7.822001 -1.178183 -1.638547 1 222 223 223 222 H 7.944867 -1.032037 -0.700582 2 221 224 223 H 8.425370 -0.564840 -2.058057 2 221 225 224 O -5.679606 -3.669998 1.397605 1 225 226 226 225 H -6.089375 -2.982052 0.873151 2 224 227 226 H -4.990429 -4.022595 0.834628 2 224 228 227 O 6.539199 1.697610 7.167364 1 228 229 229 228 H 7.168678 1.056667 6.836938 2 227 230 229 H 6.098731 2.027239 6.384060 2 227 231 230 O 6.047452 7.870983 1.538170 1 231 232 232 231 H 5.294331 8.455891 1.621383 2 230 233 232 H 6.724536 8.408511 1.127253 2 230 234 233 O -2.727260 -7.597183 6.082871 1 234 235 235 234 H -2.829650 -7.297136 6.986044 2 233 236 235 H -3.274095 -8.380807 6.026867 2 233 237 236 O -6.851791 5.249967 -5.962321 1 237 238 238 237 H -7.055938 4.541273 -6.572493 2 236 239 238 H -7.702118 5.521461 -5.616681 2 236 240 239 O -3.244426 -0.332554 7.731600 1 240 241 241 240 H -2.836595 -0.466945 8.587079 2 239 242 241 H -2.544989 0.027352 7.186175 2 239 243 242 O 2.536624 -6.403191 -0.477972 1 243 244 244 243 H 2.396544 -5.510747 -0.794445 2 242 245 244 H 1.678134 -6.820539 -0.549028 2 242 246 245 O 0.542078 4.245840 -6.625890 1 246 247 247 246 H 0.250800 3.763221 -7.399497 2 245 248 247 H 0.569967 5.159628 -6.909521 2 245 249 248 O 3.916650 -4.881932 2.908330 1 249 250 250 249 H 4.646739 -4.586340 2.364429 2 248 251 250 H 3.870215 -4.240252 3.617078 2 248 252 251 O -4.526762 -6.941882 -3.505961 1 252 253 253 252 H -5.399664 -6.614760 -3.288553 2 251 254 253 H -3.953695 -6.554752 -2.844178 2 251 255 254 O 7.771089 3.874843 -3.024281 1 255 256 256 255 H 7.401449 3.473741 -3.810866 2 254 257 256 H 7.016769 4.247417 -2.567748 2 254 258 257 O 5.672062 4.457423 -1.001465 1 258 259 259 258 H 5.417816 4.656220 -0.100315 2 257 260 259 H 5.442378 3.535499 -1.117801 2 257 261 260 O -7.356721 -1.931823 -0.398667 1 261 262 262 261 H -7.941054 -1.189639 -0.243911 2 260 263 262 H -7.920309 -2.605853 -0.778514 2 260 264 263 O 0.265376 -3.076698 7.744709 1 264 265 265 264 H -0.372847 -3.167268 8.452310 2 263 266 265 H 0.170524 -3.879288 7.231790 2 263 267 266 O -3.182862 2.473945 -7.581475 1 267 268 268 267 H -3.769437 1.737004 -7.410944 2 266 269 268 H -3.470803 3.155404 -6.974073 2 266 270 269 O 6.479458 -2.186632 3.045461 1 270 271 271 270 H 7.178270 -2.595709 3.555902 2 269 272 271 H 6.873108 -1.386351 2.697867 2 269 273 272 O -0.889820 -4.525358 -7.242794 1 273 274 274 273 H -0.633519 -3.626960 -7.034411 2 272 275 274 H -1.159178 -4.491303 -8.160682 2 272 276 275 O 2.348741 6.696952 -1.917205 1 276 277 277 276 H 1.836507 6.262692 -1.235100 2 275 278 277 H 2.196388 7.630995 -1.773734 2 275 279 278 O 8.117498 6.963683 6.068215 1 279 280 280 279 H 7.756256 7.741105 6.494069 2 278 281 280 H 7.570662 6.242903 6.380752 2 278 282 281 O -3.274344 9.058606 -2.507988 1 282 283 283 282 H -3.832670 8.815723 -1.769400 2 281 284 283 H -3.533615 9.955270 -2.720134 2 281 285 284 O -7.667912 4.191839 1.016169 1 285 286 286 285 H -8.573402 4.003944 0.769152 2 284 287 286 H -7.248770 4.466618 0.200663 2 284 288 287 O -7.547977 -0.372346 -6.096134 1 288 289 289 288 H -8.161697 0.353892 -5.985865 2 287 290 289 H -7.140231 -0.474652 -5.236187 2 287 291 290 O -5.691746 8.566303 3.838069 1 291 292 292 291 H -6.283858 8.753955 4.566370 2 290 293 292 H -6.111148 7.846127 3.367239 2 290 294 293 O -3.850666 -4.228172 -0.852458 1 294 295 295 294 H -4.175238 -4.996187 -0.382310 2 293 296 295 H -3.156871 -3.879591 -0.292662 2 293 297 296 O 4.401600 5.089599 -6.921164 1 297 298 298 297 H 4.332150 5.946096 -6.499474 2 296 299 298 H 3.750101 4.548776 -6.474741 2 296 300 299 O 7.330909 -6.040484 1.315243 1 300 301 301 300 H 7.671821 -6.488664 0.541199 2 299 302 301 H 8.110598 -5.730557 1.775963 2 299 303 302 O 1.471525 -3.989180 1.261296 1 303 304 304 303 H 2.377623 -4.297642 1.269655 2 302 305 304 H 1.218264 -4.013424 0.338526 2 302 306 305 O -8.026124 -9.204226 5.374267 1 306 307 307 306 H -8.312628 -10.102308 5.540389 2 305 308 307 H -8.838389 -8.708137 5.272509 2 305 309 308 O 6.845175 2.008924 4.135267 1 309 310 310 309 H 7.096376 1.495352 3.367559 2 308 311 310 H 7.613088 2.547867 4.325221 2 308 312 311 O -7.969105 -8.991097 -7.818688 1 312 313 313 312 H -7.449881 -8.518363 -8.469196 2 311 314 313 H -7.352962 -9.179767 -7.110872 2 311 315 314 O 4.892013 -5.227967 -5.939610 1 315 316 316 315 H 5.376430 -5.995869 -6.242760 2 314 317 316 H 4.826158 -5.344531 -4.991818 2 314 318 317 O 7.733433 -1.798267 -5.319999 1 318 319 319 318 H 7.576204 -0.881308 -5.545159 2 317 320 319 H 6.863882 -2.198403 -5.322106 2 317 321 320 O 2.391391 2.293885 -2.363052 1 321 322 322 321 H 3.202122 2.295308 -1.854184 2 320 323 322 H 2.146795 1.370355 -2.422201 2 320 324 323 O 5.032058 8.134968 -9.084773 1 324 325 325 324 H 5.988854 8.153959 -9.105090 2 323 326 325 H 4.811098 7.204124 -9.054122 2 323 327 326 O 4.365130 -8.638333 0.232263 1 327 328 328 327 H 5.102442 -8.713316 -0.373526 2 326 329 328 H 4.003311 -7.768386 0.063409 2 326 330 329 O 8.602684 7.054887 3.277345 1 330 331 331 330 H 7.704075 7.308931 3.067117 2 329 332 331 H 8.552210 6.709762 4.168734 2 329 333 332 O -0.837230 1.548187 6.103328 1 333 334 334 333 H -1.775687 1.661579 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