From 75505a2aa9bc7f11fea64a6670a89954081f8412 Mon Sep 17 00:00:00 2001 From: Zhaoli2042 Date: Tue, 9 Jul 2024 23:08:31 -0400 Subject: [PATCH] add latest mps stuff --- .../MPS/0/AllData/System_0/Component_0.data | 2305 ++++++++ .../MPS/0/AllData/System_0/Component_1.data | 37 + Examples/MPS/0/FirstBead/Energy.data | 1 + .../MPS/0/Movies/System_0/result_99999.data | 2401 ++++++++ .../0/Restart/System_0/previous_restartfile | 257 + Examples/MPS/0/Restart/System_0/restartfile | 152 +- Examples/MPS/0/result | 5153 ++++++++++------- Examples/MPS/0/simulation.input | 17 +- .../MPS/1/AllData/System_0/Component_0.data | 2305 ++++++++ .../MPS/1/AllData/System_0/Component_1.data | 37 + Examples/MPS/1/FirstBead/Energy.data | 1 + .../MPS/1/Movies/System_0/result_99999.data | 2401 ++++++++ .../1/Restart/System_0/previous_restartfile | 257 + Examples/MPS/1/Restart/System_0/restartfile | 152 +- Examples/MPS/1/result | 5153 ++++++++++------- Examples/MPS/1/simulation.input | 19 +- .../MPS/2/AllData/System_0/Component_0.data | 2305 ++++++++ .../MPS/2/AllData/System_0/Component_1.data | 37 + Examples/MPS/2/FirstBead/Energy.data | 1 + .../MPS/2/Movies/System_0/result_99999.data | 2401 ++++++++ .../2/Restart/System_0/previous_restartfile | 257 + Examples/MPS/2/Restart/System_0/restartfile | 206 +- Examples/MPS/2/result | 5153 ++++++++++------- Examples/MPS/2/simulation.input | 19 +- Examples/MPS/mps_run | 4 +- Examples/MPS/simulation.input | 17 +- Examples/MPS/start_as_root.sh | 0 Examples/MPS/stop_as_root.sh | 0 28 files changed, 23952 insertions(+), 7096 deletions(-) create mode 100644 Examples/MPS/0/AllData/System_0/Component_0.data create mode 100644 Examples/MPS/0/AllData/System_0/Component_1.data create mode 100644 Examples/MPS/0/FirstBead/Energy.data create mode 100644 Examples/MPS/0/Movies/System_0/result_99999.data create mode 100644 Examples/MPS/0/Restart/System_0/previous_restartfile create mode 100644 Examples/MPS/1/AllData/System_0/Component_0.data create mode 100644 Examples/MPS/1/AllData/System_0/Component_1.data create mode 100644 Examples/MPS/1/FirstBead/Energy.data create mode 100644 Examples/MPS/1/Movies/System_0/result_99999.data create mode 100644 Examples/MPS/1/Restart/System_0/previous_restartfile create mode 100644 Examples/MPS/2/AllData/System_0/Component_0.data create mode 100644 Examples/MPS/2/AllData/System_0/Component_1.data create mode 100644 Examples/MPS/2/FirstBead/Energy.data create mode 100644 Examples/MPS/2/Movies/System_0/result_99999.data create mode 100644 Examples/MPS/2/Restart/System_0/previous_restartfile mode change 100644 => 100755 Examples/MPS/mps_run mode change 100644 => 100755 Examples/MPS/start_as_root.sh mode change 100644 => 100755 Examples/MPS/stop_as_root.sh diff --git a/Examples/MPS/0/AllData/System_0/Component_0.data b/Examples/MPS/0/AllData/System_0/Component_0.data new file mode 100644 index 0000000..3ff9c20 --- /dev/null +++ b/Examples/MPS/0/AllData/System_0/Component_0.data @@ -0,0 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13 + 0 2166 34.2717 24.8738 25.9911 -1.025 1 1 13 + 0 2167 37.8716 24.8738 25.9483 -1.025 1 1 13 + 0 2168 31.5871 38.6737 17.8794 2.05 1 1 14 + 0 2169 33.894 39.2464 15.9164 2.05 1 1 14 + 0 2170 34.4557 38.5788 26.3485 2.05 1 1 14 + 0 2171 37.5983 38.5448 26.4087 2.05 1 1 14 + 0 2172 38.6168 39.2563 15.8657 2.05 1 1 14 + 0 2173 36.3117 38.6248 17.775 2.05 1 1 14 + 0 2174 31.5817 23.3316 17.7616 2.05 1 1 14 + 0 2175 33.8816 22.4891 15.8653 2.05 1 1 14 + 0 2176 34.5271 23.3373 26.3499 2.05 1 1 14 + 0 2177 37.6297 23.3435 26.3673 2.05 1 1 14 + 0 2178 38.6337 22.4932 15.8187 2.05 1 1 14 + 0 2179 36.2987 23.3469 17.6566 2.05 1 1 14 + 0 2180 32.5838 38.7354 16.6511 -1.025 1 1 13 + 0 2181 33.8692 38.6299 14.4389 -1.025 1 1 13 + 0 2182 36.0256 38.62 26.3792 -1.025 1 1 13 + 0 2183 38.1039 38.5822 14.5286 -1.025 1 1 13 + 0 2184 37.7435 38.7215 17.0807 -1.025 1 1 13 + 0 2185 35.1686 38.6976 16.6752 -1.025 1 1 13 + 0 2186 32.5518 23.0052 16.5574 -1.025 1 1 13 + 0 2187 33.8672 22.9873 14.3573 -1.025 1 1 13 + 0 2188 36.0796 22.9913 26.3806 -1.025 1 1 13 + 0 2189 38.222 23.1107 14.4229 -1.025 1 1 13 + 0 2190 37.7034 23.0391 16.9884 -1.025 1 1 13 + 0 2191 35.1426 23.0709 16.6244 -1.025 1 1 13 + 0 2192 33.9433 20.9138 15.8803 -1.025 1 1 13 + 0 2193 38.5063 20.9318 15.7505 -1.025 1 1 13 + 0 2194 31.7128 37.2589 18.597 -1.025 1 1 13 + 0 2195 31.863 19.9328 18.9182 -1.025 1 1 13 + 0 2196 31.9952 22.5137 19.0561 -1.025 1 1 13 + 0 2197 36.2679 37.2151 18.5167 -1.025 1 1 13 + 0 2198 36.1597 39.7841 18.8459 -1.025 1 1 13 + 0 2199 36.1377 22.468 18.9905 -1.025 1 1 13 + 0 2200 20.0961 38.7991 16.1667 -1.025 1 1 13 + 0 2201 20.1021 22.9396 16.164 -1.025 1 1 13 + 0 2202 38.4899 21.0233 24.5709 2.05 1 1 14 + 0 2203 36.183 20.4506 22.6079 2.05 1 1 14 + 0 2204 35.6213 21.1182 19.657 2.05 1 1 14 + 0 2205 32.4787 21.1522 19.7172 2.05 1 1 14 + 0 2206 31.4602 20.4407 22.5572 2.05 1 1 14 + 0 2207 33.7653 21.0722 24.4665 2.05 1 1 14 + 0 2208 38.4953 36.3654 24.4531 2.05 1 1 14 + 0 2209 36.1954 37.2079 22.5568 2.05 1 1 14 + 0 2210 35.5499 36.3597 19.6584 2.05 1 1 14 + 0 2211 32.4473 36.3535 19.6758 2.05 1 1 14 + 0 2212 31.4433 37.2038 22.5102 2.05 1 1 14 + 0 2213 33.7783 36.3501 24.3481 2.05 1 1 14 + 0 2214 37.4932 20.9616 23.3426 -1.025 1 1 13 + 0 2215 36.2078 21.0671 21.1304 -1.025 1 1 13 + 0 2216 34.0514 21.077 19.6877 -1.025 1 1 13 + 0 2217 31.9731 21.1148 21.2201 -1.025 1 1 13 + 0 2218 32.3335 20.9755 23.7722 -1.025 1 1 13 + 0 2219 34.9084 20.9994 23.3667 -1.025 1 1 13 + 0 2220 37.5252 36.6918 23.2489 -1.025 1 1 13 + 0 2221 36.2098 36.7097 21.0488 -1.025 1 1 13 + 0 2222 33.9974 36.7057 19.6891 -1.025 1 1 13 + 0 2223 31.855 36.5863 21.1144 -1.025 1 1 13 + 0 2224 32.3736 36.6579 23.6799 -1.025 1 1 13 + 0 2225 34.9344 36.6261 23.3159 -1.025 1 1 13 + 0 2226 36.1337 38.7832 22.5718 -1.025 1 1 13 + 0 2227 31.5707 38.7652 22.442 -1.025 1 1 13 + 0 2228 38.3642 22.4381 25.2885 -1.025 1 1 13 + 0 2229 38.214 39.7642 25.6097 -1.025 1 1 13 + 0 2230 38.0818 37.1833 25.7476 -1.025 1 1 13 + 0 2231 33.8091 22.4819 25.2082 -1.025 1 1 13 + 0 2232 33.9173 19.9129 25.5374 -1.025 1 1 13 + 0 2233 33.9393 37.229 25.682 -1.025 1 1 13 + 0 2234 29.9589 20.8979 22.8582 -1.025 1 1 13 + 0 2235 29.9529 36.7574 22.8555 -1.025 1 1 13 + 0 2236 21.5761 30.9728 15.5781 2.05 1 1 14 + 0 2237 23.883 30.4001 17.5411 2.05 1 1 14 + 0 2238 24.4447 31.0677 20.492 2.05 1 1 14 + 0 2239 27.5873 31.1017 20.4318 2.05 1 1 14 + 0 2240 28.6058 30.3902 17.5918 2.05 1 1 14 + 0 2241 26.3007 31.0217 15.6825 2.05 1 1 14 + 0 2242 21.5707 26.4159 15.6959 2.05 1 1 14 + 0 2243 23.8706 27.2584 17.5922 2.05 1 1 14 + 0 2244 24.5161 26.4102 20.4906 2.05 1 1 14 + 0 2245 27.6187 26.404 20.4732 2.05 1 1 14 + 0 2246 28.6227 27.2543 17.6388 2.05 1 1 14 + 0 2247 26.2877 26.4006 15.8009 2.05 1 1 14 + 0 2248 22.5728 30.9111 16.8064 -1.025 1 1 13 + 0 2249 23.8582 31.0166 19.0186 -1.025 1 1 13 + 0 2250 26.0146 31.0265 20.4613 -1.025 1 1 13 + 0 2251 28.0929 31.0643 18.9289 -1.025 1 1 13 + 0 2252 27.7325 30.925 16.3768 -1.025 1 1 13 + 0 2253 25.1576 30.9489 16.7823 -1.025 1 1 13 + 0 2254 22.5408 26.7423 16.9001 -1.025 1 1 13 + 0 2255 23.8562 26.7602 19.1002 -1.025 1 1 13 + 0 2256 26.0686 26.7562 20.4599 -1.025 1 1 13 + 0 2257 28.211 26.6368 19.0346 -1.025 1 1 13 + 0 2258 27.6924 26.7084 16.4691 -1.025 1 1 13 + 0 2259 25.1316 26.6766 16.8331 -1.025 1 1 13 + 0 2260 23.9323 28.8337 17.5772 -1.025 1 1 13 + 0 2261 28.4953 28.8157 17.707 -1.025 1 1 13 + 0 2262 21.7018 32.3876 14.8605 -1.025 1 1 13 + 0 2263 21.852 29.8147 14.5393 -1.025 1 1 13 + 0 2264 21.9842 27.2338 14.4014 -1.025 1 1 13 + 0 2265 26.2569 32.4314 14.9408 -1.025 1 1 13 + 0 2266 26.1487 29.8624 14.6116 -1.025 1 1 13 + 0 2267 26.1267 27.2795 14.467 -1.025 1 1 13 + 0 2268 30.1071 30.8474 17.2908 -1.025 1 1 13 + 0 2269 30.1131 26.8079 17.2935 -1.025 1 1 13 + 0 2270 28.4789 28.7242 22.2696 2.05 1 1 14 + 0 2271 26.172 29.2969 24.2326 2.05 1 1 14 + 0 2272 25.6103 28.6293 13.8005 2.05 1 1 14 + 0 2273 22.4677 28.5953 13.7403 2.05 1 1 14 + 0 2274 21.4492 29.3068 24.2833 2.05 1 1 14 + 0 2275 23.7543 28.6753 22.374 2.05 1 1 14 + 0 2276 28.4843 33.2811 22.3874 2.05 1 1 14 + 0 2277 26.1844 32.4386 24.2837 2.05 1 1 14 + 0 2278 25.5389 33.2868 13.7991 2.05 1 1 14 + 0 2279 22.4363 33.293 13.7817 2.05 1 1 14 + 0 2280 21.4323 32.4427 24.3303 2.05 1 1 14 + 0 2281 23.7673 33.2964 22.4924 2.05 1 1 14 + 0 2282 27.4822 28.7859 23.4979 -1.025 1 1 13 + 0 2283 26.1968 28.6804 25.7101 -1.025 1 1 13 + 0 2284 24.0404 28.6705 13.7698 -1.025 1 1 13 + 0 2285 21.9621 28.6327 25.6204 -1.025 1 1 13 + 0 2286 22.3225 28.772 23.0683 -1.025 1 1 13 + 0 2287 24.8974 28.7481 23.4738 -1.025 1 1 13 + 0 2288 27.5142 32.9547 23.5916 -1.025 1 1 13 + 0 2289 26.1988 32.9368 25.7917 -1.025 1 1 13 + 0 2290 23.9864 32.9408 13.7684 -1.025 1 1 13 + 0 2291 21.844 33.0602 25.7261 -1.025 1 1 13 + 0 2292 22.3626 32.9886 23.1606 -1.025 1 1 13 + 0 2293 24.9234 33.0204 23.5246 -1.025 1 1 13 + 0 2294 26.1227 30.8633 24.2687 -1.025 1 1 13 + 0 2295 21.5597 30.8813 24.3985 -1.025 1 1 13 + 0 2296 28.3532 27.3094 21.552 -1.025 1 1 13 + 0 2297 28.203 29.8823 21.2308 -1.025 1 1 13 + 0 2298 28.0708 32.4632 21.0929 -1.025 1 1 13 + 0 2299 23.7981 27.2656 21.6323 -1.025 1 1 13 + 0 2300 23.9063 29.8346 21.3031 -1.025 1 1 13 + 0 2301 23.9283 32.4175 21.1585 -1.025 1 1 13 + 0 2302 39.9699 28.8496 23.9823 -1.025 1 1 13 + 0 2303 39.9639 32.8891 23.985 -1.025 1 1 13 diff --git a/Examples/MPS/0/AllData/System_0/Component_1.data b/Examples/MPS/0/AllData/System_0/Component_1.data new file mode 100644 index 0000000..85dc652 --- /dev/null +++ b/Examples/MPS/0/AllData/System_0/Component_1.data @@ -0,0 +1,37 @@ +x y z charge scale scaleCoul Type + 0 0 24.2978 34.9368 3.87328 -0.3256 1 1 17 + 0 1 24.8094 34.818 4.90754 0.6512 1 1 16 + 0 2 25.3211 34.6993 5.94179 -0.3256 1 1 17 + 1 0 1.04894 17.9249 6.37879 -0.3256 1 1 17 + 1 1 1.49345 17.0734 5.7285 0.6512 1 1 16 + 1 2 1.93796 16.2218 5.07822 -0.3256 1 1 17 + 2 0 39.704 29.4622 20.2704 -0.3256 1 1 17 + 2 1 39.4125 28.3529 20.0962 0.6512 1 1 16 + 2 2 39.1211 27.2437 19.922 -0.3256 1 1 17 + 3 0 14.1947 4.92343 20.5497 -0.3256 1 1 17 + 3 1 14.6322 4.73824 21.6079 0.6512 1 1 16 + 3 2 15.0697 4.55305 22.6661 -0.3256 1 1 17 + 4 0 18.5445 5.8881 8.73969 -0.3256 1 1 17 + 4 1 19.5109 6.25986 8.21672 0.6512 1 1 16 + 4 2 20.4773 6.63161 7.69374 -0.3256 1 1 17 + 5 0 3.97111 24.9369 12.9693 -0.3256 1 1 17 + 5 1 4.44197 25.061 11.9164 0.6512 1 1 16 + 5 2 4.91283 25.185 10.8636 -0.3256 1 1 17 + 6 0 30.1092 7.60957 13.8911 -0.3256 1 1 17 + 6 1 30.0405 8.61004 13.3081 0.6512 1 1 16 + 6 2 29.9719 9.61051 12.7251 -0.3256 1 1 17 + 7 0 15.7247 35.9003 14.5953 -0.3256 1 1 17 + 7 1 15.2545 35.1666 15.3609 0.6512 1 1 16 + 7 2 14.7843 34.433 16.1266 -0.3256 1 1 17 + 8 0 19.51 20.2134 7.06106 -0.3256 1 1 17 + 8 1 20.136 20.4561 6.11511 0.6512 1 1 16 + 8 2 20.762 20.6989 5.16917 -0.3256 1 1 17 + 9 0 0.399652 6.06534 22.6815 -0.3256 1 1 17 + 9 1 1.32108 5.66187 23.2592 0.6512 1 1 16 + 9 2 2.24251 5.2584 23.8369 -0.3256 1 1 17 + 10 0 10.8989 25.8577 9.18253 -0.3256 1 1 17 + 10 1 10.9041 25.6222 10.3184 0.6512 1 1 16 + 10 2 10.9092 25.3868 11.4542 -0.3256 1 1 17 + 11 0 1.32006 28.4681 6.20347 -0.3256 1 1 17 + 11 1 0.955438 27.4681 6.66453 0.6512 1 1 16 + 11 2 0.59082 26.468 7.12558 -0.3256 1 1 17 diff --git a/Examples/MPS/0/FirstBead/Energy.data b/Examples/MPS/0/FirstBead/Energy.data new file mode 100644 index 0000000..217660c --- /dev/null +++ b/Examples/MPS/0/FirstBead/Energy.data @@ -0,0 +1 @@ +PosA PosB TypeA TypeB E diff --git a/Examples/MPS/0/Movies/System_0/result_99999.data b/Examples/MPS/0/Movies/System_0/result_99999.data new file mode 100644 index 0000000..45f58e3 --- /dev/null +++ b/Examples/MPS/0/Movies/System_0/result_99999.data @@ -0,0 +1,2401 @@ +# LAMMPS data file written by WriteLammpsdata function in RASPA(written by Zhao Li) +2340 atoms +0 bonds +0 angles +0 dihedrals +0 impropers +0 40.044 xlo xhi +0 39.798 ylo yhi +0 26.766 zlo zhi +2.43692e-15 1.63894e-15 1.63894e-15 xy xz yz + +18 atom types +0 bond types +0 angle types +0 dihedral types +0 improper types + +Masses + +1 12 # C +2 1 # H +3 14 # N +4 30.97 # P +5 58.6934 # Ni +6 1.00079 # Ht +7 15.9994 # OT +8 15.9994 # Op +9 15.9994 # Ow +10 1.00079 # Hw +11 0 # Lw +12 65 # Zr +13 14 # Cl +14 15.999 # O +15 28.0855 # Si +16 16.0425 # CH4 +17 12 # C_co2 +18 15.9994 # O_co2 + +Pair Coeffs + +1 0.104984 3.43 # C +2 0.0439967 2.57 # H +3 0.0689958 3.26 # N +4 0.304957 3.69 # P +5 0.0150034 2.52 # Ni +6 0 0 # Ht +7 0.18481 3.02 # OT +8 0.155002 3.154 # Op +9 0.155002 3.154 # Ow +10 0 0 # Hw +11 0 0 # Lw +12 0.0689999 2.78317 # Zr +13 0.100038 4.3 # Cl +14 0.105322 3.3 # O +15 0.0437185 2.3 # Si +16 0.314972 3.72 # CH4 +17 0.059483 2.745 # C_co2 +18 0.170246 3.017 # O_co2 + +Atoms + +1 1 15 2.05 8.45689236 1.1242935 8.88657966 # MFI-2x2x2-P1.cif Si +2 1 15 2.05 6.14995752 0.55160028 10.8495981 # MFI-2x2x2-P1.cif Si +3 1 15 2.05 5.58834042 1.21921173 0.4175496 # MFI-2x2x2-P1.cif Si +4 1 15 2.05 2.4456873 1.25323902 0.3573261 # MFI-2x2x2-P1.cif Si +5 1 15 2.05 1.42716816 0.54165078 10.90031967 # MFI-2x2x2-P1.cif Si +6 1 15 2.05 3.73230102 1.17324504 8.99096706 # MFI-2x2x2-P1.cif Si +7 1 15 2.05 8.4622983 16.4664225 9.00435006 # MFI-2x2x2-P1.cif Si +8 1 15 2.05 6.16237116 17.30894616 10.90072116 # MFI-2x2x2-P1.cif Si +9 1 15 2.05 5.51686188 16.46065179 0.41607747 # MFI-2x2x2-P1.cif Si +10 1 15 2.05 2.41425276 16.4544831 0.39867957 # MFI-2x2x2-P1.cif Si +11 1 15 2.05 1.41034968 17.30476737 10.947294 # MFI-2x2x2-P1.cif Si +12 1 15 2.05 3.74531532 16.45110027 9.10940661 # MFI-2x2x2-P1.cif Si +13 1 14 -1.025 7.4601972 1.0626066 10.1148714 # MFI-2x2x2-P1.cif O +14 1 14 -1.025 6.1747848 1.1680713 12.3270813 # MFI-2x2x2-P1.cif O +15 1 14 -1.025 4.0184154 1.1780208 0.3867687 # MFI-2x2x2-P1.cif O +16 1 14 -1.025 1.9401318 1.2158289 12.2374152 # MFI-2x2x2-P1.cif O +17 1 14 -1.025 2.3005278 1.0765359 9.6852771 # MFI-2x2x2-P1.cif O +18 1 14 -1.025 4.875357 1.1004147 10.090782 # MFI-2x2x2-P1.cif O +19 1 14 -1.025 7.4922324 16.7927661 10.2085524 # MFI-2x2x2-P1.cif O +20 1 14 -1.025 6.176787 16.8106752 12.4087176 # MFI-2x2x2-P1.cif O +21 1 14 -1.025 3.964356 16.8066954 0.3854304 # MFI-2x2x2-P1.cif O +22 1 14 -1.025 1.822002 16.6873014 12.3431409 # MFI-2x2x2-P1.cif O +23 1 14 -1.025 2.3405718 16.7589378 9.7776198 # MFI-2x2x2-P1.cif O +24 1 14 -1.025 4.9013856 16.7270994 10.1416374 # MFI-2x2x2-P1.cif O +25 1 14 -1.025 6.1007034 18.884151 10.8857322 # MFI-2x2x2-P1.cif O +26 1 14 -1.025 1.5376896 18.8662419 11.0155473 # MFI-2x2x2-P1.cif O +27 1 14 -1.025 8.3311542 2.5391124 8.1689832 # MFI-2x2x2-P1.cif O +28 1 14 -1.025 8.1809892 19.8651717 7.8477912 # MFI-2x2x2-P1.cif O +29 1 14 -1.025 8.048844 17.2842714 7.7099463 # MFI-2x2x2-P1.cif O +30 1 14 -1.025 3.7761492 2.5828902 8.2492812 # MFI-2x2x2-P1.cif O +31 1 14 -1.025 3.884268 0.0139293 7.9200594 # MFI-2x2x2-P1.cif O +32 1 14 -1.025 3.9062922 17.3300391 7.775523 # MFI-2x2x2-P1.cif O +33 1 14 -1.025 19.9479186 0.9989298 10.599336 # MFI-2x2x2-P1.cif O +34 1 14 -1.025 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23.986356 32.9408046 13.7684304 # MFI-2x2x2-P1.cif O +2292 1 14 -1.025 21.844002 33.0601986 25.7261409 # MFI-2x2x2-P1.cif O +2293 1 14 -1.025 22.3625718 32.9885622 23.1606198 # MFI-2x2x2-P1.cif O +2294 1 14 -1.025 24.9233856 33.0204006 23.5246374 # MFI-2x2x2-P1.cif O +2295 1 14 -1.025 26.1227034 30.863349 24.2687322 # MFI-2x2x2-P1.cif O +2296 1 14 -1.025 21.5596896 30.8812581 24.3985473 # MFI-2x2x2-P1.cif O +2297 1 14 -1.025 28.3531542 27.3093876 21.5519832 # MFI-2x2x2-P1.cif O +2298 1 14 -1.025 28.2029892 29.8823283 21.2307912 # MFI-2x2x2-P1.cif O +2299 1 14 -1.025 28.070844 32.4632286 21.0929463 # MFI-2x2x2-P1.cif O +2300 1 14 -1.025 23.7981492 27.2656098 21.6322812 # MFI-2x2x2-P1.cif O +2301 1 14 -1.025 23.906268 29.8345707 21.3030594 # MFI-2x2x2-P1.cif O +2302 1 14 -1.025 23.9282922 32.4174609 21.158523 # MFI-2x2x2-P1.cif O +2303 1 14 -1.025 39.9699186 28.8495702 23.982336 # MFI-2x2x2-P1.cif O +2304 1 14 -1.025 39.963912 32.8890672 23.9850126 # MFI-2x2x2-P1.cif O +2305 2 18 -0.3256 24.29776467 34.93682946 3.873278526 # CO2 O_co2 +2306 2 17 0.6512 24.80943309 34.81804831 4.907535007 # CO2 C_co2 +2307 2 18 -0.3256 25.3211015 34.69926715 5.941791488 # CO2 O_co2 +2308 3 18 -0.3256 1.04894329 17.92491583 6.378785804 # CO2 O_co2 +2309 3 17 0.6512 1.49345185 17.07336069 5.728504339 # CO2 C_co2 +2310 3 18 -0.3256 1.93796041 16.22180556 5.078222873 # CO2 O_co2 +2311 4 18 -0.3256 39.70396101 29.46215369 20.27037331 # CO2 O_co2 +2312 4 17 0.6512 39.41254883 28.35294864 20.09618064 # CO2 C_co2 +2313 4 18 -0.3256 39.12113664 27.24374358 19.92198798 # CO2 O_co2 +2314 5 18 -0.3256 14.19467812 4.923427528 20.54966768 # CO2 O_co2 +2315 5 17 0.6512 14.63221332 4.73823865 21.60790585 # CO2 C_co2 +2316 5 18 -0.3256 15.06974853 4.553049772 22.66614402 # CO2 O_co2 +2317 6 18 -0.3256 18.54453492 5.888100394 8.739687137 # CO2 O_co2 +2318 6 17 0.6512 19.51091934 6.259855218 8.216715335 # CO2 C_co2 +2319 6 18 -0.3256 20.47730376 6.631610042 7.693743534 # CO2 O_co2 +2320 7 18 -0.3256 3.971113677 24.93686209 12.96929527 # CO2 O_co2 +2321 7 17 0.6512 4.441974321 25.06095559 11.91644625 # CO2 C_co2 +2322 7 18 -0.3256 4.912834964 25.1850491 10.86359723 # CO2 O_co2 +2323 8 18 -0.3256 30.10922211 7.609568645 13.89113256 # CO2 O_co2 +2324 8 17 0.6512 30.04053664 8.610041283 13.30809156 # CO2 C_co2 +2325 8 18 -0.3256 29.97185117 9.610513921 12.72505056 # CO2 O_co2 +2326 9 18 -0.3256 15.72470148 35.90027402 14.59526109 # CO2 O_co2 +2327 9 17 0.6512 15.25448738 35.16661637 15.36092757 # CO2 C_co2 +2328 9 18 -0.3256 14.78427328 34.43295872 16.12659405 # CO2 O_co2 +2329 10 18 -0.3256 19.51000824 20.21340131 7.061061894 # CO2 O_co2 +2330 10 17 0.6512 20.13599735 20.45613786 6.115114429 # CO2 C_co2 +2331 10 18 -0.3256 20.76198645 20.69887441 5.169166964 # CO2 O_co2 +2332 11 18 -0.3256 0.399651524 6.065336183 22.68145136 # CO2 O_co2 +2333 11 17 0.6512 1.321081447 5.661866927 23.25918785 # CO2 C_co2 +2334 11 18 -0.3256 2.242511369 5.25839767 23.83692435 # CO2 O_co2 +2335 12 18 -0.3256 10.89890121 25.85771773 9.182532539 # CO2 O_co2 +2336 12 17 0.6512 10.90406302 25.62223861 10.31836833 # CO2 C_co2 +2337 12 18 -0.3256 10.90922482 25.38675948 11.45420411 # CO2 O_co2 +2338 13 18 -0.3256 1.320055655 28.46811942 6.2034728 # CO2 O_co2 +2339 13 17 0.6512 0.9554377516 27.46807805 6.664527081 # CO2 C_co2 +2340 13 18 -0.3256 0.5908198486 26.46803669 7.125581363 # CO2 O_co2 diff --git a/Examples/MPS/0/Restart/System_0/previous_restartfile b/Examples/MPS/0/Restart/System_0/previous_restartfile new file mode 100644 index 0000000..7cdd86f --- /dev/null +++ b/Examples/MPS/0/Restart/System_0/previous_restartfile @@ -0,0 +1,257 @@ +Cell info: +======================================================================== +number-of-unit-cells: 1 1 1 +unit-cell-vector-a: 40.044 0 0 +unit-cell-vector-b: 2.43692e-15 39.798 0 +unit-cell-vector-c: 1.63894e-15 1.63894e-15 26.766 + +cell-vector-a: 40.044 0 0 +cell-vector-b: 2.43692e-15 39.798 0 +cell-vector-c: 1.63894e-15 1.63894e-15 26.766 + +cell-lengths: 40.044 39.798 26.766 +cell-angles: 90 90 90 + + +Maximum changes for MC-moves: +======================================================================== +Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 0.500000 + + +Components: 1 (Adsorbates 12, Cations 0) +======================================================================== +Components 0 (CO2) + +Maximum-translation-change component 0: 0.541654 0.538326 0.362049 +Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 +Maximum-rotation-change component 0: 0.429094 0.429094 0.429094 + +Reactions: 0 + +Component: 0 Adsorbate 12 molecules of CO2 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34.4329587185037 16.1265940459643 +Adsorbate-atom-position: 8 0 19.5100082403155 20.2134013102439 7.06106189360826 +Adsorbate-atom-position: 8 1 20.1359973462158 20.4561378601499 6.11511442855857 +Adsorbate-atom-position: 8 2 20.7619864521159 20.698874410056 5.16916696350887 +Adsorbate-atom-position: 9 0 0.399651523999708 6.06533618308293 22.6814513594087 +Adsorbate-atom-position: 9 1 1.32108144654515 5.66186692668808 23.2591878538264 +Adsorbate-atom-position: 9 2 2.24251136909059 5.25839767029321 23.836924348244 +Adsorbate-atom-position: 10 0 10.8989012125167 25.85771773379 9.18253253940611 +Adsorbate-atom-position: 10 1 10.9040630153149 25.6222386068843 10.3183683270901 +Adsorbate-atom-position: 10 2 10.9092248181131 25.3867594799786 11.454204114774 +Adsorbate-atom-position: 11 0 1.32005565460215 28.4681194176572 6.20347279970882 +Adsorbate-atom-position: 11 1 0.955437751607855 27.4680780514356 6.66452708139562 +Adsorbate-atom-position: 11 2 0.590819848613624 26.4680366852141 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+Adsorbate-atom-scaling: 1 2 1 +Adsorbate-atom-scaling: 2 0 1 +Adsorbate-atom-scaling: 2 1 1 +Adsorbate-atom-scaling: 2 2 1 +Adsorbate-atom-scaling: 3 0 1 +Adsorbate-atom-scaling: 3 1 1 +Adsorbate-atom-scaling: 3 2 1 +Adsorbate-atom-scaling: 4 0 1 +Adsorbate-atom-scaling: 4 1 1 +Adsorbate-atom-scaling: 4 2 1 +Adsorbate-atom-scaling: 5 0 1 +Adsorbate-atom-scaling: 5 1 1 +Adsorbate-atom-scaling: 5 2 1 +Adsorbate-atom-scaling: 6 0 1 +Adsorbate-atom-scaling: 6 1 1 +Adsorbate-atom-scaling: 6 2 1 +Adsorbate-atom-scaling: 7 0 1 +Adsorbate-atom-scaling: 7 1 1 +Adsorbate-atom-scaling: 7 2 1 +Adsorbate-atom-scaling: 8 0 1 +Adsorbate-atom-scaling: 8 1 1 +Adsorbate-atom-scaling: 8 2 1 +Adsorbate-atom-scaling: 9 0 1 +Adsorbate-atom-scaling: 9 1 1 +Adsorbate-atom-scaling: 9 2 1 +Adsorbate-atom-scaling: 10 0 1 +Adsorbate-atom-scaling: 10 1 1 +Adsorbate-atom-scaling: 10 2 1 +Adsorbate-atom-scaling: 11 0 1 +Adsorbate-atom-scaling: 11 1 1 +Adsorbate-atom-scaling: 11 2 1 +Adsorbate-atom-fixed: 0 0 0 0 0 +Adsorbate-atom-fixed: 0 1 0 0 0 +Adsorbate-atom-fixed: 0 2 0 0 0 +Adsorbate-atom-fixed: 1 0 0 0 0 +Adsorbate-atom-fixed: 1 1 0 0 0 +Adsorbate-atom-fixed: 1 2 0 0 0 +Adsorbate-atom-fixed: 2 0 0 0 0 +Adsorbate-atom-fixed: 2 1 0 0 0 +Adsorbate-atom-fixed: 2 2 0 0 0 +Adsorbate-atom-fixed: 3 0 0 0 0 +Adsorbate-atom-fixed: 3 1 0 0 0 +Adsorbate-atom-fixed: 3 2 0 0 0 +Adsorbate-atom-fixed: 4 0 0 0 0 +Adsorbate-atom-fixed: 4 1 0 0 0 +Adsorbate-atom-fixed: 4 2 0 0 0 +Adsorbate-atom-fixed: 5 0 0 0 0 +Adsorbate-atom-fixed: 5 1 0 0 0 +Adsorbate-atom-fixed: 5 2 0 0 0 +Adsorbate-atom-fixed: 6 0 0 0 0 +Adsorbate-atom-fixed: 6 1 0 0 0 +Adsorbate-atom-fixed: 6 2 0 0 0 +Adsorbate-atom-fixed: 7 0 0 0 0 +Adsorbate-atom-fixed: 7 1 0 0 0 +Adsorbate-atom-fixed: 7 2 0 0 0 +Adsorbate-atom-fixed: 8 0 0 0 0 +Adsorbate-atom-fixed: 8 1 0 0 0 +Adsorbate-atom-fixed: 8 2 0 0 0 +Adsorbate-atom-fixed: 9 0 0 0 0 +Adsorbate-atom-fixed: 9 1 0 0 0 +Adsorbate-atom-fixed: 9 2 0 0 0 +Adsorbate-atom-fixed: 10 0 0 0 0 +Adsorbate-atom-fixed: 10 1 0 0 0 +Adsorbate-atom-fixed: 10 2 0 0 0 +Adsorbate-atom-fixed: 11 0 0 0 0 +Adsorbate-atom-fixed: 11 1 0 0 0 +Adsorbate-atom-fixed: 11 2 0 0 0 diff --git a/Examples/MPS/0/Restart/System_0/restartfile b/Examples/MPS/0/Restart/System_0/restartfile index 5eb3386..7cdd86f 100644 --- a/Examples/MPS/0/Restart/System_0/restartfile +++ b/Examples/MPS/0/Restart/System_0/restartfile @@ -27,66 +27,54 @@ Target-box-shape-change: 0.500000 Target-Gibbs-volume-change: 0.500000 -Components: 1 (Adsorbates 16, Cations 0) +Components: 1 (Adsorbates 12, Cations 0) ======================================================================== Components 0 (CO2) -Maximum-translation-change component 0: 0.893409 0.88792 0.597168 +Maximum-translation-change component 0: 0.541654 0.538326 0.362049 Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 -Maximum-rotation-change component 0: 0.351254 0.351254 0.351254 +Maximum-rotation-change component 0: 0.429094 0.429094 0.429094 Reactions: 0 -Component: 0 Adsorbate 16 molecules of CO2 +Component: 0 Adsorbate 12 molecules of CO2 ------------------------------------------------------------------------ -Adsorbate-atom-position: 0 0 19.3750000362743 38.881580827937 7.96143200457524 -Adsorbate-atom-position: 0 1 19.9353720190686 39.6491203625947 7.29625059801264 -Adsorbate-atom-position: 0 2 20.4957440018627 40.4166598972525 6.63106919145006 -Adsorbate-atom-position: 1 0 35.0077901860529 34.9967033657504 14.978877248967 -Adsorbate-atom-position: 1 1 34.4343498736331 35.5154591133543 15.8435498357996 -Adsorbate-atom-position: 1 2 33.8609095612135 36.0342148609582 16.7082224226323 -Adsorbate-atom-position: 2 0 36.1954152662874 24.1293351095204 9.68016843106821 -Adsorbate-atom-position: 2 1 35.3306719427508 23.8899063895255 8.94498622750206 -Adsorbate-atom-position: 2 2 34.4659286192142 23.6504776695306 8.20980402393581 -Adsorbate-atom-position: 3 0 9.8398181251119 29.1162511192915 14.1596459826863 -Adsorbate-atom-position: 3 1 10.3440670106315 29.9334100742272 13.5088124372842 -Adsorbate-atom-position: 3 2 10.848315896151 30.750569029163 12.8579788918823 -Adsorbate-atom-position: 4 0 24.7013976710477 35.2790764589226 17.9135192187312 -Adsorbate-atom-position: 4 1 25.3984282662905 34.6507177031897 18.5953649662352 -Adsorbate-atom-position: 4 2 26.0954588615334 34.0223589474567 19.277210713739 -Adsorbate-atom-position: 5 0 29.7331916387847 17.2503511846279 13.3751168800928 -Adsorbate-atom-position: 5 1 29.6061034684884 16.1806659854801 12.9447424248857 -Adsorbate-atom-position: 5 2 29.4790152981921 15.1109807863323 12.5143679696787 -Adsorbate-atom-position: 6 0 1.69498194783323 5.33932940964016 11.834973788649 -Adsorbate-atom-position: 6 1 2.75134215515447 5.44236317277341 12.3030412581904 -Adsorbate-atom-position: 6 2 3.80770236247565 5.54539693590654 12.7711087277318 -Adsorbate-atom-position: 7 0 31.1587428498288 9.42483749906194 0.0567197168728937 -Adsorbate-atom-position: 7 1 30.2487075430527 9.98681803832889 -0.392294329573467 -Adsorbate-atom-position: 7 2 29.3386722362766 10.5487985775958 -0.841308376019959 -Adsorbate-atom-position: 8 0 25.388049642616 33.8291993732668 5.03616687302595 -Adsorbate-atom-position: 8 1 24.7543063192564 34.3174734219664 4.19619196062465 -Adsorbate-atom-position: 8 2 24.1205629958969 34.8057474706662 3.35621704822334 -Adsorbate-atom-position: 9 0 28.9853622508968 38.9875615522925 11.9118937475942 -Adsorbate-atom-position: 9 1 29.7721449863701 39.5274767037159 12.5714879837914 -Adsorbate-atom-position: 9 2 30.5589277218432 40.0673918551394 13.2310822199887 -Adsorbate-atom-position: 10 0 37.8478994404301 25.6709089099341 21.6860239668805 -Adsorbate-atom-position: 10 1 38.8994968773718 25.7846757344905 21.2097887936226 -Adsorbate-atom-position: 10 2 39.9510943143134 25.8984425590472 20.7335536203648 -Adsorbate-atom-position: 11 0 29.3348062160475 10.2341284057815 13.5744544057522 -Adsorbate-atom-position: 11 1 30.1952136155942 9.56005505958534 13.9629440848343 -Adsorbate-atom-position: 11 2 31.0556210151408 8.88598171338911 14.3514337639162 -Adsorbate-atom-position: 12 0 21.1235078141575 15.5281212327574 4.79797122331242 -Adsorbate-atom-position: 12 1 22.2211770478921 15.7199533519502 4.47560079762405 -Adsorbate-atom-position: 12 2 23.3188462816267 15.9117854711432 4.15323037193577 -Adsorbate-atom-position: 13 0 29.5338393898373 22.4444748434492 26.5454827379628 -Adsorbate-atom-position: 13 1 30.2412120922636 21.7009277170828 27.086187399247 -Adsorbate-atom-position: 13 2 30.94858479469 20.9573805907165 27.626892060531 -Adsorbate-atom-position: 14 0 8.50483872724736 5.55336562344868 26.0224879415326 -Adsorbate-atom-position: 14 1 7.40975881072871 5.42016635865868 25.6637987553325 -Adsorbate-atom-position: 14 2 6.31467889421011 5.28696709386853 25.3051095691323 -Adsorbate-atom-position: 15 0 18.6599767483938 15.6964061565261 15.0534590564247 -Adsorbate-atom-position: 15 1 17.8352510491393 14.8924517197898 15.1916067478318 -Adsorbate-atom-position: 15 2 17.0105253498849 14.0884972830534 15.3297544392391 +Adsorbate-atom-position: 0 0 24.2977646699477 34.9368294640463 3.87327852550704 +Adsorbate-atom-position: 0 1 24.8094330862206 34.8180483087152 4.90753500671808 +Adsorbate-atom-position: 0 2 25.3211015024934 34.699267153384 5.94179148792907 +Adsorbate-atom-position: 1 0 1.04894329003796 17.9249158335667 6.37878580447967 +Adsorbate-atom-position: 1 1 1.49345185023413 17.0733606943152 5.72850433870757 +Adsorbate-atom-position: 1 2 1.93796041043029 16.2218055550636 5.07822287293557 +Adsorbate-atom-position: 2 0 39.7039610109255 29.4621536920621 20.270373306581 +Adsorbate-atom-position: 2 1 39.4125488251652 28.3529486368755 20.0961806444536 +Adsorbate-atom-position: 2 2 39.1211366394049 27.243743581689 19.9219879823263 +Adsorbate-atom-position: 3 0 14.1946781199078 4.92342752807985 20.5496676785706 +Adsorbate-atom-position: 3 1 14.6322133224665 4.73823865005872 21.6079058492955 +Adsorbate-atom-position: 3 2 15.069748525025 4.55304977203755 22.6661440200204 +Adsorbate-atom-position: 4 0 18.5445349190275 5.88810039393422 8.73968713675052 +Adsorbate-atom-position: 4 1 19.5109193382068 6.25985521801982 8.21671533527693 +Adsorbate-atom-position: 4 2 20.4773037573861 6.63161004210537 7.69374353380327 +Adsorbate-atom-position: 5 0 3.97111367695888 24.9368620923074 12.9692952705983 +Adsorbate-atom-position: 5 1 4.44197432060251 25.0609555944598 11.9164462515119 +Adsorbate-atom-position: 5 2 4.91283496424607 25.1850490966122 10.8635972324256 +Adsorbate-atom-position: 6 0 30.1092221061314 7.60956864470875 13.8911325610667 +Adsorbate-atom-position: 6 1 30.0405366375605 8.61004128298573 13.3080915621084 +Adsorbate-atom-position: 6 2 29.9718511689896 9.61051392126263 12.72505056315 +Adsorbate-atom-position: 7 0 15.7247014801208 35.9002740222477 14.595261094803 +Adsorbate-atom-position: 7 1 15.2544873820532 35.1666163703757 15.3609275703836 +Adsorbate-atom-position: 7 2 14.7842732839857 34.4329587185037 16.1265940459643 +Adsorbate-atom-position: 8 0 19.5100082403155 20.2134013102439 7.06106189360826 +Adsorbate-atom-position: 8 1 20.1359973462158 20.4561378601499 6.11511442855857 +Adsorbate-atom-position: 8 2 20.7619864521159 20.698874410056 5.16916696350887 +Adsorbate-atom-position: 9 0 0.399651523999708 6.06533618308293 22.6814513594087 +Adsorbate-atom-position: 9 1 1.32108144654515 5.66186692668808 23.2591878538264 +Adsorbate-atom-position: 9 2 2.24251136909059 5.25839767029321 23.836924348244 +Adsorbate-atom-position: 10 0 10.8989012125167 25.85771773379 9.18253253940611 +Adsorbate-atom-position: 10 1 10.9040630153149 25.6222386068843 10.3183683270901 +Adsorbate-atom-position: 10 2 10.9092248181131 25.3867594799786 11.454204114774 +Adsorbate-atom-position: 11 0 1.32005565460215 28.4681194176572 6.20347279970882 +Adsorbate-atom-position: 11 1 0.955437751607855 27.4680780514356 6.66452708139562 +Adsorbate-atom-position: 11 2 0.590819848613624 26.4680366852141 7.12558136308248 Adsorbate-atom-velocity: 0 0 0 0 0 Adsorbate-atom-velocity: 0 1 0 0 0 Adsorbate-atom-velocity: 0 2 0 0 0 @@ -123,18 +111,6 @@ Adsorbate-atom-velocity: 10 2 0 0 0 Adsorbate-atom-velocity: 11 0 0 0 0 Adsorbate-atom-velocity: 11 1 0 0 0 Adsorbate-atom-velocity: 11 2 0 0 0 -Adsorbate-atom-velocity: 12 0 0 0 0 -Adsorbate-atom-velocity: 12 1 0 0 0 -Adsorbate-atom-velocity: 12 2 0 0 0 -Adsorbate-atom-velocity: 13 0 0 0 0 -Adsorbate-atom-velocity: 13 1 0 0 0 -Adsorbate-atom-velocity: 13 2 0 0 0 -Adsorbate-atom-velocity: 14 0 0 0 0 -Adsorbate-atom-velocity: 14 1 0 0 0 -Adsorbate-atom-velocity: 14 2 0 0 0 -Adsorbate-atom-velocity: 15 0 0 0 0 -Adsorbate-atom-velocity: 15 1 0 0 0 -Adsorbate-atom-velocity: 15 2 0 0 0 Adsorbate-atom-force: 0 0 0 0 0 Adsorbate-atom-force: 0 1 0 0 0 Adsorbate-atom-force: 0 2 0 0 0 @@ -171,18 +147,6 @@ Adsorbate-atom-force: 10 2 0 0 0 Adsorbate-atom-force: 11 0 0 0 0 Adsorbate-atom-force: 11 1 0 0 0 Adsorbate-atom-force: 11 2 0 0 0 -Adsorbate-atom-force: 12 0 0 0 0 -Adsorbate-atom-force: 12 1 0 0 0 -Adsorbate-atom-force: 12 2 0 0 0 -Adsorbate-atom-force: 13 0 0 0 0 -Adsorbate-atom-force: 13 1 0 0 0 -Adsorbate-atom-force: 13 2 0 0 0 -Adsorbate-atom-force: 14 0 0 0 0 -Adsorbate-atom-force: 14 1 0 0 0 -Adsorbate-atom-force: 14 2 0 0 0 -Adsorbate-atom-force: 15 0 0 0 0 -Adsorbate-atom-force: 15 1 0 0 0 -Adsorbate-atom-force: 15 2 0 0 0 Adsorbate-atom-charge: 0 0 -0.3256 Adsorbate-atom-charge: 0 1 0.6512 Adsorbate-atom-charge: 0 2 -0.3256 @@ -219,18 +183,6 @@ Adsorbate-atom-charge: 10 2 -0.3256 Adsorbate-atom-charge: 11 0 -0.3256 Adsorbate-atom-charge: 11 1 0.6512 Adsorbate-atom-charge: 11 2 -0.3256 -Adsorbate-atom-charge: 12 0 -0.3256 -Adsorbate-atom-charge: 12 1 0.6512 -Adsorbate-atom-charge: 12 2 -0.3256 -Adsorbate-atom-charge: 13 0 -0.3256 -Adsorbate-atom-charge: 13 1 0.6512 -Adsorbate-atom-charge: 13 2 -0.3256 -Adsorbate-atom-charge: 14 0 -0.3256 -Adsorbate-atom-charge: 14 1 0.6512 -Adsorbate-atom-charge: 14 2 -0.3256 -Adsorbate-atom-charge: 15 0 -0.3256 -Adsorbate-atom-charge: 15 1 0.6512 -Adsorbate-atom-charge: 15 2 -0.3256 Adsorbate-atom-scaling: 0 0 1 Adsorbate-atom-scaling: 0 1 1 Adsorbate-atom-scaling: 0 2 1 @@ -267,18 +219,6 @@ Adsorbate-atom-scaling: 10 2 1 Adsorbate-atom-scaling: 11 0 1 Adsorbate-atom-scaling: 11 1 1 Adsorbate-atom-scaling: 11 2 1 -Adsorbate-atom-scaling: 12 0 1 -Adsorbate-atom-scaling: 12 1 1 -Adsorbate-atom-scaling: 12 2 1 -Adsorbate-atom-scaling: 13 0 1 -Adsorbate-atom-scaling: 13 1 1 -Adsorbate-atom-scaling: 13 2 1 -Adsorbate-atom-scaling: 14 0 1 -Adsorbate-atom-scaling: 14 1 1 -Adsorbate-atom-scaling: 14 2 1 -Adsorbate-atom-scaling: 15 0 1 -Adsorbate-atom-scaling: 15 1 1 -Adsorbate-atom-scaling: 15 2 1 Adsorbate-atom-fixed: 0 0 0 0 0 Adsorbate-atom-fixed: 0 1 0 0 0 Adsorbate-atom-fixed: 0 2 0 0 0 @@ -315,15 +255,3 @@ Adsorbate-atom-fixed: 10 2 0 0 0 Adsorbate-atom-fixed: 11 0 0 0 0 Adsorbate-atom-fixed: 11 1 0 0 0 Adsorbate-atom-fixed: 11 2 0 0 0 -Adsorbate-atom-fixed: 12 0 0 0 0 -Adsorbate-atom-fixed: 12 1 0 0 0 -Adsorbate-atom-fixed: 12 2 0 0 0 -Adsorbate-atom-fixed: 13 0 0 0 0 -Adsorbate-atom-fixed: 13 1 0 0 0 -Adsorbate-atom-fixed: 13 2 0 0 0 -Adsorbate-atom-fixed: 14 0 0 0 0 -Adsorbate-atom-fixed: 14 1 0 0 0 -Adsorbate-atom-fixed: 14 2 0 0 0 -Adsorbate-atom-fixed: 15 0 0 0 0 -Adsorbate-atom-fixed: 15 1 0 0 0 -Adsorbate-atom-fixed: 15 2 0 0 0 diff --git a/Examples/MPS/0/result b/Examples/MPS/0/result index 7140972..43d42c4 100644 --- a/Examples/MPS/0/result +++ b/Examples/MPS/0/result @@ -1,5 +1,6 @@ There are 1 simulations running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- C lennard-jones 52.83 3.43 H lennard-jones 22.14 2.57 N lennard-jones 34.72 3.26 @@ -18,2257 +19,2973 @@ Si lennard-Jones 22.0 2.30 CH4 lennard-jones 158.5 3.72 C_co2 lennard-jones 29.933 2.745 O_co2 lennard-jones 85.671 3.017 -NumberofDefinition: 18, Mx_shift: 324 -Name: C, 0.0000000000, 12.0000000000, 0.0000000000, 0.0000000000 -Name: H, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000 -Name: N, 0.0000000000, 14.0000000000, 0.0000000000, 0.0000000000 -Name: P, 0.0000000000, 30.9700000000, 0.0000000000, 0.0000000000 -Name: Ni, 0.0000000000, 58.6934000000, 0.0000000000, 0.0000000000 -Name: Ht, 0.0000000000, 1.0007940000, 0.0000000000, 0.0000000000 -Name: OT, 0.0000000000, 15.9994000000, 0.0000000000, 0.0000000000 -Name: Op, 0.0000000000, 15.9994000000, 0.0000000000, 0.0000000000 -Name: Ow, 0.0000000000, 15.9994000000, 0.0000000000, 0.0000000000 -Name: Hw, 0.0000000000, 1.0007940000, 0.5200000000, 0.0000000000 -Name: Lw, 0.0000000000, 0.0000000000, -1.0400000000, 0.0000000000 -Name: Zr, 0.0000000000, 65.0000000000, 0.0000000000, 0.0000000000 -Name: Cl, 0.0000000000, 14.0000000000, 0.0000000000, 0.0000000000 -Name: O, 0.0000000000, 15.9990000000, -1.0250000000, 0.0000000000 -Name: Si, 0.0000000000, 28.0855000000, 2.0500000000, 0.0000000000 -Name: CH4, 0.0000000000, 16.0424600000, 0.0000000000, 0.0000000000 -Name: C_co2, 0.0000000000, 12.0000000000, 0.6512000000, 0.0000000000 -Name: O_co2, 0.0000000000, 15.9994000000, -0.3256000000, 0.0000000000 -found flag -Random Seed is 0.00000 -line is 19, Allocate space for adsorbate is 10240 -found SameFrameworkEverySimulation flag -found nochargeflag -Using Max Steps for a cycle! -Box Pointer Pressure = 0.00000 -======================================== -==== Working on Simulation box 0 ====== -======================================== +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: C, Name_j: C, ep: 43.9252786154, sig: 3.4300000000, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: C, Name_j: H, ep: 28.4356413395, sig: 3.0000000000, shift: 0.0000000000 +i: 2, ii: 0, jj: 2, Name_i: C, Name_j: N, ep: 35.6093525823, sig: 3.3450000000, shift: 0.0000000000 +i: 3, ii: 0, jj: 3, Name_i: C, Name_j: P, ep: 74.8637911818, sig: 3.5600000000, shift: 0.0000000000 +i: 4, ii: 0, jj: 4, Name_i: C, Name_j: Ni, ep: 16.6053370558, sig: 2.9750000000, shift: 0.0000000000 +i: 5, ii: 0, jj: 5, Name_i: C, Name_j: Ht, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 6, ii: 0, jj: 6, Name_i: C, Name_j: OT, ep: 58.2794834488, sig: 3.2250000000, shift: 0.0000000000 +i: 7, ii: 0, jj: 7, Name_i: C, Name_j: Op, ep: 53.3729885071, sig: 3.2920000000, shift: 0.0000000000 +i: 8, ii: 0, jj: 8, Name_i: C, Name_j: Ow, ep: 53.3729885071, sig: 3.2920000000, shift: 0.0000000000 +i: 9, ii: 0, jj: 9, Name_i: C, Name_j: Hw, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 10, ii: 0, jj: 10, Name_i: C, Name_j: Lw, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 11, ii: 0, jj: 11, Name_i: C, Name_j: Zr, ep: 35.6104294617, sig: 3.1065850000, shift: 0.0000000000 +i: 12, ii: 0, jj: 12, Name_i: C, Name_j: Cl, ep: 42.8781888542, sig: 3.8650000000, shift: 0.0000000000 +i: 13, ii: 0, jj: 13, Name_i: C, Name_j: O, ep: 43.9958947408, sig: 3.3650000000, shift: 0.0000000000 +i: 14, ii: 0, jj: 14, Name_i: C, Name_j: Si, ep: 28.3455938438, sig: 2.8650000000, shift: 0.0000000000 +i: 15, ii: 0, jj: 15, Name_i: C, Name_j: CH4, ep: 76.0832144377, sig: 3.5750000000, shift: 0.0000000000 +i: 16, ii: 0, jj: 16, Name_i: C, Name_j: C_co2, ep: 33.0635394083, sig: 3.0875000000, shift: 0.0000000000 +i: 17, ii: 0, jj: 17, Name_i: C, Name_j: O_co2, ep: 55.9359653596, sig: 3.2235000000, shift: 0.0000000000 +i: 19, ii: 1, jj: 1, Name_i: H, Name_j: H, ep: 18.4082087553, sig: 2.5700000000, shift: 0.0000000000 +i: 20, ii: 1, jj: 2, Name_i: H, Name_j: N, ep: 23.0522107151, sig: 2.9150000000, shift: 0.0000000000 +i: 21, ii: 1, jj: 3, Name_i: H, Name_j: P, ep: 48.4641186684, sig: 3.1300000000, shift: 0.0000000000 +i: 22, ii: 1, jj: 4, Name_i: H, Name_j: Ni, ep: 10.7496963872, sig: 2.5450000000, shift: 0.0000000000 +i: 23, ii: 1, jj: 5, Name_i: H, Name_j: Ht, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 24, ii: 1, jj: 6, Name_i: H, Name_j: OT, ep: 37.7280359064, sig: 2.7950000000, shift: 0.0000000000 +i: 25, ii: 1, jj: 7, Name_i: H, Name_j: Op, ep: 34.5517480195, sig: 2.8620000000, shift: 0.0000000000 +i: 26, ii: 1, jj: 8, Name_i: H, Name_j: Ow, ep: 34.5517480195, sig: 2.8620000000, shift: 0.0000000000 +i: 27, ii: 1, jj: 9, Name_i: H, Name_j: Hw, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 28, ii: 1, jj: 10, Name_i: H, Name_j: Lw, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 29, ii: 1, jj: 11, Name_i: H, Name_j: Zr, ep: 23.0529078480, sig: 2.6765850000, shift: 0.0000000000 +i: 30, ii: 1, jj: 12, Name_i: H, Name_j: Cl, ep: 27.7577931883, sig: 3.4350000000, shift: 0.0000000000 +i: 31, ii: 1, jj: 13, Name_i: H, Name_j: O, ep: 28.4813556725, sig: 2.9350000000, shift: 0.0000000000 +i: 32, ii: 1, jj: 14, Name_i: H, Name_j: Si, ep: 18.3499152539, sig: 2.4350000000, shift: 0.0000000000 +i: 33, ii: 1, jj: 15, Name_i: H, Name_j: CH4, ep: 49.2535293094, sig: 3.1450000000, shift: 0.0000000000 +i: 34, ii: 1, jj: 16, Name_i: H, Name_j: C_co2, ep: 21.4041430735, sig: 2.6575000000, shift: 0.0000000000 +i: 35, ii: 1, jj: 17, Name_i: H, Name_j: O_co2, ep: 36.2109268076, sig: 2.7935000000, shift: 0.0000000000 +i: 38, ii: 2, jj: 2, Name_i: N, Name_j: N, ep: 28.8677962053, sig: 3.2600000000, shift: 0.0000000000 +i: 39, ii: 2, jj: 3, Name_i: N, Name_j: P, ep: 60.6905913832, sig: 3.4750000000, shift: 0.0000000000 +i: 40, ii: 2, jj: 4, Name_i: N, Name_j: Ni, ep: 13.4616175607, sig: 2.8900000000, shift: 0.0000000000 +i: 41, ii: 2, jj: 5, Name_i: N, Name_j: Ht, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 42, ii: 2, jj: 6, Name_i: N, Name_j: OT, ep: 47.2460218776, sig: 3.1400000000, shift: 0.0000000000 +i: 43, ii: 2, jj: 7, Name_i: N, Name_j: Op, ep: 43.2684236966, sig: 3.2070000000, shift: 0.0000000000 +i: 44, ii: 2, jj: 8, Name_i: N, Name_j: Ow, ep: 43.2684236966, sig: 3.2070000000, shift: 0.0000000000 +i: 45, ii: 2, jj: 9, Name_i: N, Name_j: Hw, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 46, ii: 2, jj: 10, Name_i: N, Name_j: Lw, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 47, ii: 2, jj: 11, Name_i: N, Name_j: Zr, ep: 28.8686692101, sig: 3.0215850000, shift: 0.0000000000 +i: 48, ii: 2, jj: 12, Name_i: N, Name_j: Cl, ep: 34.7604976708, sig: 3.7800000000, shift: 0.0000000000 +i: 49, ii: 2, jj: 13, Name_i: N, Name_j: O, ep: 35.6665996753, sig: 3.2800000000, shift: 0.0000000000 +i: 50, ii: 2, jj: 14, Name_i: N, Name_j: Si, ep: 22.9792109955, sig: 2.7800000000, shift: 0.0000000000 +i: 51, ii: 2, jj: 15, Name_i: N, Name_j: CH4, ep: 61.6791536424, sig: 3.4900000000, shift: 0.0000000000 +i: 52, ii: 2, jj: 16, Name_i: N, Name_j: C_co2, ep: 26.8039559343, sig: 3.0025000000, shift: 0.0000000000 +i: 53, ii: 2, jj: 17, Name_i: N, Name_j: O_co2, ep: 45.3461782215, sig: 3.1385000000, shift: 0.0000000000 +i: 57, ii: 3, jj: 3, Name_i: P, Name_j: P, ep: 127.5936637576, sig: 3.6900000000, shift: 0.0000000000 +i: 58, ii: 3, jj: 4, Name_i: P, Name_j: Ni, ep: 28.3012088946, sig: 3.1050000000, shift: 0.0000000000 +i: 59, ii: 3, jj: 5, Name_i: P, Name_j: Ht, ep: 0.0000000000, sig: 1.8450000000, shift: 0.0000000000 +i: 60, ii: 3, jj: 6, Name_i: P, Name_j: OT, ep: 99.3282960661, sig: 3.3550000000, shift: 0.0000000000 +i: 61, ii: 3, jj: 7, Name_i: P, Name_j: Op, ep: 90.9659401670, sig: 3.4220000000, shift: 0.0000000000 +i: 62, ii: 3, jj: 8, Name_i: P, Name_j: Ow, ep: 90.9659401670, sig: 3.4220000000, shift: 0.0000000000 +i: 63, ii: 3, jj: 9, Name_i: P, Name_j: Hw, ep: 0.0000000000, sig: 1.8450000000, shift: 0.0000000000 +i: 64, ii: 3, jj: 10, Name_i: P, Name_j: Lw, ep: 0.0000000000, sig: 1.8450000000, shift: 0.0000000000 +i: 65, ii: 3, jj: 11, Name_i: P, Name_j: Zr, ep: 60.6924267564, sig: 3.2365850000, shift: 0.0000000000 +i: 66, ii: 3, jj: 12, Name_i: P, Name_j: Cl, ep: 73.0791898838, sig: 3.9950000000, shift: 0.0000000000 +i: 67, ii: 3, jj: 13, Name_i: P, Name_j: O, ep: 74.9841453613, sig: 3.4950000000, shift: 0.0000000000 +i: 68, ii: 3, jj: 14, Name_i: P, Name_j: Si, ep: 48.3106467469, sig: 2.9950000000, shift: 0.0000000000 +i: 69, ii: 3, jj: 15, Name_i: P, Name_j: CH4, ep: 129.6719806373, sig: 3.7050000000, shift: 0.0000000000 +i: 70, ii: 3, jj: 16, Name_i: P, Name_j: C_co2, ep: 56.3516496200, sig: 3.2175000000, shift: 0.0000000000 +i: 71, ii: 3, jj: 17, Name_i: P, Name_j: O_co2, ep: 95.3341347451, sig: 3.3535000000, shift: 0.0000000000 +i: 76, ii: 4, jj: 4, Name_i: Ni, Name_j: Ni, ep: 6.2774153615, sig: 2.5200000000, shift: 0.0000000000 +i: 77, ii: 4, jj: 5, Name_i: Ni, Name_j: Ht, ep: 0.0000000000, sig: 1.2600000000, shift: 0.0000000000 +i: 78, ii: 4, jj: 6, Name_i: Ni, Name_j: OT, ep: 22.0317433744, sig: 2.7700000000, shift: 0.0000000000 +i: 79, ii: 4, jj: 7, Name_i: Ni, Name_j: Op, ep: 20.1769116047, sig: 2.8370000000, shift: 0.0000000000 +i: 80, ii: 4, jj: 8, Name_i: Ni, Name_j: Ow, ep: 20.1769116047, sig: 2.8370000000, shift: 0.0000000000 +i: 81, ii: 4, jj: 9, Name_i: Ni, Name_j: Hw, ep: 0.0000000000, sig: 1.2600000000, shift: 0.0000000000 +i: 82, ii: 4, jj: 10, Name_i: Ni, Name_j: Lw, ep: 0.0000000000, sig: 1.2600000000, shift: 0.0000000000 +i: 83, ii: 4, jj: 11, Name_i: Ni, Name_j: Zr, ep: 13.4620246599, sig: 2.6515850000, shift: 0.0000000000 +i: 84, ii: 4, jj: 12, Name_i: Ni, Name_j: Cl, ep: 16.2094994206, sig: 3.4100000000, shift: 0.0000000000 +i: 85, ii: 4, jj: 13, Name_i: Ni, Name_j: O, ep: 16.6320324941, sig: 2.9100000000, shift: 0.0000000000 +i: 86, ii: 4, jj: 14, Name_i: Ni, Name_j: Si, ep: 10.7156551913, sig: 2.4100000000, shift: 0.0000000000 +i: 87, ii: 4, jj: 15, Name_i: Ni, Name_j: CH4, ep: 28.7621947965, sig: 3.1200000000, shift: 0.0000000000 +i: 88, ii: 4, jj: 16, Name_i: Ni, Name_j: C_co2, ep: 12.4992085068, sig: 2.6325000000, shift: 0.0000000000 +i: 89, ii: 4, jj: 17, Name_i: Ni, Name_j: O_co2, ep: 21.1458091472, sig: 2.7685000000, shift: 0.0000000000 +i: 95, ii: 5, jj: 5, Name_i: Ht, Name_j: Ht, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 96, ii: 5, jj: 6, Name_i: Ht, Name_j: OT, ep: 0.0000000000, sig: 1.5100000000, shift: 0.0000000000 +i: 97, ii: 5, jj: 7, Name_i: Ht, Name_j: Op, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 98, ii: 5, jj: 8, Name_i: Ht, Name_j: Ow, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 99, ii: 5, jj: 9, Name_i: Ht, Name_j: Hw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 100, ii: 5, jj: 10, Name_i: Ht, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 101, ii: 5, jj: 11, Name_i: Ht, Name_j: Zr, ep: 0.0000000000, sig: 1.3915850000, shift: 0.0000000000 +i: 102, ii: 5, jj: 12, Name_i: Ht, Name_j: Cl, ep: 0.0000000000, sig: 2.1500000000, shift: 0.0000000000 +i: 103, ii: 5, jj: 13, Name_i: Ht, Name_j: O, ep: 0.0000000000, sig: 1.6500000000, shift: 0.0000000000 +i: 104, ii: 5, jj: 14, Name_i: Ht, Name_j: Si, ep: 0.0000000000, sig: 1.1500000000, shift: 0.0000000000 +i: 105, ii: 5, jj: 15, Name_i: Ht, Name_j: CH4, ep: 0.0000000000, sig: 1.8600000000, shift: 0.0000000000 +i: 106, ii: 5, jj: 16, Name_i: Ht, Name_j: C_co2, ep: 0.0000000000, sig: 1.3725000000, shift: 0.0000000000 +i: 107, ii: 5, jj: 17, Name_i: Ht, Name_j: O_co2, ep: 0.0000000000, sig: 1.5085000000, shift: 0.0000000000 +i: 114, ii: 6, jj: 6, Name_i: OT, Name_j: OT, ep: 77.3244541213, sig: 3.0200000000, shift: 0.0000000000 +i: 115, ii: 6, jj: 7, Name_i: OT, Name_j: Op, ep: 70.8145809967, sig: 3.0870000000, shift: 0.0000000000 +i: 116, ii: 6, jj: 8, Name_i: OT, Name_j: Ow, ep: 70.8145809967, sig: 3.0870000000, shift: 0.0000000000 +i: 117, ii: 6, jj: 9, Name_i: OT, Name_j: Hw, ep: 0.0000000000, sig: 1.5100000000, shift: 0.0000000000 +i: 118, ii: 6, jj: 10, Name_i: OT, Name_j: Lw, ep: 0.0000000000, sig: 1.5100000000, shift: 0.0000000000 +i: 119, ii: 6, jj: 11, Name_i: OT, Name_j: Zr, ep: 47.2474506671, sig: 2.9015850000, shift: 0.0000000000 +i: 120, ii: 6, jj: 12, Name_i: OT, Name_j: Cl, ep: 56.8902184895, sig: 3.6600000000, shift: 0.0000000000 +i: 121, ii: 6, jj: 13, Name_i: OT, Name_j: O, ep: 58.3731759977, sig: 3.1600000000, shift: 0.0000000000 +i: 122, ii: 6, jj: 14, Name_i: OT, Name_j: Si, ep: 37.6085620704, sig: 2.6600000000, shift: 0.0000000000 +i: 123, ii: 6, jj: 15, Name_i: OT, Name_j: CH4, ep: 100.9462108455, sig: 3.3700000000, shift: 0.0000000000 +i: 124, ii: 6, jj: 16, Name_i: OT, Name_j: C_co2, ep: 43.8682703547, sig: 2.8825000000, shift: 0.0000000000 +i: 125, ii: 6, jj: 17, Name_i: OT, Name_j: O_co2, ep: 74.2151050632, sig: 3.0185000000, shift: 0.0000000000 +i: 133, ii: 7, jj: 7, Name_i: Op, Name_j: Op, ep: 64.8527679727, sig: 3.1540000000, shift: 0.0000000000 +i: 134, ii: 7, jj: 8, Name_i: Op, Name_j: Ow, ep: 64.8527679727, sig: 3.1540000000, shift: 0.0000000000 +i: 135, ii: 7, jj: 9, Name_i: Op, Name_j: Hw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 136, ii: 7, jj: 10, Name_i: Op, Name_j: Lw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 137, ii: 7, jj: 11, Name_i: Op, Name_j: Zr, ep: 43.2697321976, sig: 2.9685850000, shift: 0.0000000000 +i: 138, ii: 7, jj: 12, Name_i: Op, Name_j: Cl, ep: 52.1006844591, sig: 3.7270000000, shift: 0.0000000000 +i: 139, ii: 7, jj: 13, Name_i: Op, Name_j: O, ep: 53.4587931683, sig: 3.2270000000, shift: 0.0000000000 +i: 140, ii: 7, jj: 14, Name_i: Op, Name_j: Si, ep: 34.4423325735, sig: 2.7270000000, shift: 0.0000000000 +i: 141, ii: 7, jj: 15, Name_i: Op, Name_j: CH4, ep: 92.4476442215, sig: 3.4370000000, shift: 0.0000000000 +i: 142, ii: 7, jj: 16, Name_i: Op, Name_j: C_co2, ep: 40.1750419000, sig: 2.9495000000, shift: 0.0000000000 +i: 143, ii: 7, jj: 17, Name_i: Op, Name_j: O_co2, ep: 67.9670051137, sig: 3.0855000000, shift: 0.0000000000 +i: 152, ii: 8, jj: 8, Name_i: Ow, Name_j: Ow, ep: 64.8527679727, sig: 3.1540000000, shift: 0.0000000000 +i: 153, ii: 8, jj: 9, Name_i: Ow, Name_j: Hw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 154, ii: 8, jj: 10, Name_i: Ow, Name_j: Lw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 155, ii: 8, jj: 11, Name_i: Ow, Name_j: Zr, ep: 43.2697321976, sig: 2.9685850000, shift: 0.0000000000 +i: 156, ii: 8, jj: 12, Name_i: Ow, Name_j: Cl, ep: 52.1006844591, sig: 3.7270000000, shift: 0.0000000000 +i: 157, ii: 8, jj: 13, Name_i: Ow, Name_j: O, ep: 53.4587931683, sig: 3.2270000000, shift: 0.0000000000 +i: 158, ii: 8, jj: 14, Name_i: Ow, Name_j: Si, ep: 34.4423325735, sig: 2.7270000000, shift: 0.0000000000 +i: 159, ii: 8, jj: 15, Name_i: Ow, Name_j: CH4, ep: 92.4476442215, sig: 3.4370000000, shift: 0.0000000000 +i: 160, ii: 8, jj: 16, Name_i: Ow, Name_j: C_co2, ep: 40.1750419000, sig: 2.9495000000, shift: 0.0000000000 +i: 161, ii: 8, jj: 17, Name_i: Ow, Name_j: O_co2, ep: 67.9670051137, sig: 3.0855000000, shift: 0.0000000000 +i: 171, ii: 9, jj: 9, Name_i: Hw, Name_j: Hw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 172, ii: 9, jj: 10, Name_i: Hw, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 173, ii: 9, jj: 11, Name_i: Hw, Name_j: Zr, ep: 0.0000000000, sig: 1.3915850000, shift: 0.0000000000 +i: 174, ii: 9, jj: 12, Name_i: Hw, Name_j: Cl, ep: 0.0000000000, sig: 2.1500000000, shift: 0.0000000000 +i: 175, ii: 9, jj: 13, Name_i: Hw, Name_j: O, ep: 0.0000000000, sig: 1.6500000000, shift: 0.0000000000 +i: 176, ii: 9, jj: 14, Name_i: Hw, Name_j: Si, ep: 0.0000000000, sig: 1.1500000000, shift: 0.0000000000 +i: 177, ii: 9, jj: 15, Name_i: Hw, Name_j: CH4, ep: 0.0000000000, sig: 1.8600000000, shift: 0.0000000000 +i: 178, ii: 9, jj: 16, Name_i: Hw, Name_j: C_co2, ep: 0.0000000000, sig: 1.3725000000, shift: 0.0000000000 +i: 179, ii: 9, jj: 17, Name_i: Hw, Name_j: O_co2, ep: 0.0000000000, sig: 1.5085000000, shift: 0.0000000000 +i: 190, ii: 10, jj: 10, Name_i: Lw, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 191, ii: 10, jj: 11, Name_i: Lw, Name_j: Zr, ep: 0.0000000000, sig: 1.3915850000, shift: 0.0000000000 +i: 192, ii: 10, jj: 12, Name_i: Lw, Name_j: Cl, ep: 0.0000000000, sig: 2.1500000000, shift: 0.0000000000 +i: 193, ii: 10, jj: 13, Name_i: Lw, Name_j: O, ep: 0.0000000000, sig: 1.6500000000, shift: 0.0000000000 +i: 194, ii: 10, jj: 14, Name_i: Lw, Name_j: Si, ep: 0.0000000000, sig: 1.1500000000, shift: 0.0000000000 +i: 195, ii: 10, jj: 15, Name_i: Lw, Name_j: CH4, ep: 0.0000000000, sig: 1.8600000000, shift: 0.0000000000 +i: 196, ii: 10, jj: 16, Name_i: Lw, Name_j: C_co2, ep: 0.0000000000, sig: 1.3725000000, shift: 0.0000000000 +i: 197, ii: 10, jj: 17, Name_i: Lw, Name_j: O_co2, ep: 0.0000000000, sig: 1.5085000000, shift: 0.0000000000 +i: 209, ii: 11, jj: 11, Name_i: Zr, Name_j: Zr, ep: 28.8695422413, sig: 2.7831700000, shift: 0.0000000000 +i: 210, ii: 11, jj: 12, Name_i: Zr, Name_j: Cl, ep: 34.7615488796, sig: 3.5415850000, shift: 0.0000000000 +i: 211, ii: 11, jj: 13, Name_i: Zr, Name_j: O, ep: 35.6676782860, sig: 3.0415850000, shift: 0.0000000000 +i: 212, ii: 11, jj: 14, Name_i: Zr, Name_j: Si, ep: 22.9799059208, sig: 2.5415850000, shift: 0.0000000000 +i: 213, ii: 11, jj: 15, Name_i: Zr, Name_j: CH4, ep: 61.6810189112, sig: 3.2515850000, shift: 0.0000000000 +i: 214, ii: 11, jj: 16, Name_i: Zr, Name_j: C_co2, ep: 26.8047665255, sig: 2.7640850000, shift: 0.0000000000 +i: 215, ii: 11, jj: 17, Name_i: Zr, Name_j: O_co2, ep: 45.3475495569, sig: 2.9000850000, shift: 0.0000000000 +i: 228, ii: 12, jj: 12, Name_i: Cl, Name_j: Cl, ep: 41.8560595942, sig: 4.3000000000, shift: 0.0000000000 +i: 229, ii: 12, jj: 13, Name_i: Cl, Name_j: O, ep: 42.9471216341, sig: 3.8000000000, shift: 0.0000000000 +i: 230, ii: 12, jj: 14, Name_i: Cl, Name_j: Si, ep: 27.6698922427, sig: 3.3000000000, shift: 0.0000000000 +i: 231, ii: 12, jj: 15, Name_i: Cl, Name_j: CH4, ep: 74.2695445568, sig: 4.0100000000, shift: 0.0000000000 +i: 232, ii: 12, jj: 16, Name_i: Cl, Name_j: C_co2, ep: 32.2753715315, sig: 3.5225000000, shift: 0.0000000000 +i: 233, ii: 12, jj: 17, Name_i: Cl, Name_j: O_co2, ep: 54.6025651296, sig: 3.6585000000, shift: 0.0000000000 +i: 247, ii: 13, jj: 13, Name_i: O, Name_j: O, ep: 44.0666243917, sig: 3.3000000000, shift: 0.0000000000 +i: 248, ii: 13, jj: 14, Name_i: O, Name_j: Si, ep: 28.3911634127, sig: 2.8000000000, shift: 0.0000000000 +i: 249, ii: 13, jj: 15, Name_i: O, Name_j: CH4, ep: 76.2055290134, sig: 3.5100000000, shift: 0.0000000000 +i: 250, ii: 13, jj: 16, Name_i: O, Name_j: C_co2, ep: 33.1166937449, sig: 3.0225000000, shift: 0.0000000000 +i: 251, ii: 13, jj: 17, Name_i: O, Name_j: O_co2, ep: 56.0258903703, sig: 3.1585000000, shift: 0.0000000000 +i: 266, ii: 14, jj: 14, Name_i: Si, Name_j: Si, ep: 18.2918063513, sig: 2.3000000000, shift: 0.0000000000 +i: 267, ii: 14, jj: 15, Name_i: Si, Name_j: CH4, ep: 49.0975575515, sig: 3.0100000000, shift: 0.0000000000 +i: 268, ii: 14, jj: 16, Name_i: Si, Name_j: C_co2, ep: 21.3363623100, sig: 2.5225000000, shift: 0.0000000000 +i: 269, ii: 14, jj: 17, Name_i: Si, Name_j: O_co2, ep: 36.0962572196, sig: 2.6585000000, shift: 0.0000000000 +i: 285, ii: 15, jj: 15, Name_i: CH4, Name_j: CH4, ep: 131.7841503035, sig: 3.7200000000, shift: 0.0000000000 +i: 286, ii: 15, jj: 16, Name_i: CH4, Name_j: C_co2, ep: 57.2695367717, sig: 3.2325000000, shift: 0.0000000000 +i: 287, ii: 15, jj: 17, Name_i: CH4, Name_j: O_co2, ep: 96.8869903934, sig: 3.3685000000, shift: 0.0000000000 +i: 304, ii: 16, jj: 16, Name_i: C_co2, Name_j: C_co2, ep: 24.8876654324, sig: 2.7450000000, shift: 0.0000000000 +i: 305, ii: 16, jj: 17, Name_i: C_co2, Name_j: O_co2, ep: 42.1042518866, sig: 2.8810000000, shift: 0.0000000000 +i: 323, ii: 17, jj: 17, Name_i: O_co2, Name_j: O_co2, ep: 71.2307882691, sig: 3.0170000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: C, 0.00000, 12.00000, 0.00000, 0.00000 +Name: H, 0.00000, 1.00000, 0.00000, 0.00000 +Name: N, 0.00000, 14.00000, 0.00000, 0.00000 +Name: P, 0.00000, 30.97000, 0.00000, 0.00000 +Name: Ni, 0.00000, 58.69340, 0.00000, 0.00000 +Name: Ht, 0.00000, 1.00079, 0.00000, 0.00000 +Name: OT, 0.00000, 15.99940, 0.00000, 0.00000 +Name: Op, 0.00000, 15.99940, 0.00000, 0.00000 +Name: Ow, 0.00000, 15.99940, 0.00000, 0.00000 +Name: Hw, 0.00000, 1.00079, 0.52000, 0.00000 +Name: Lw, 0.00000, 0.00000, -1.04000, 0.00000 +Name: Zr, 0.00000, 65.00000, 0.00000, 0.00000 +Name: Cl, 0.00000, 14.00000, 0.00000, 0.00000 +Name: O, 0.00000, 15.99900, -1.02500, 0.00000 +Name: Si, 0.00000, 28.08550, 2.05000, 0.00000 +Name: CH4, 0.00000, 16.04246, 0.00000, 0.00000 +Name: C_co2, 0.00000, 12.00000, 0.65120, 0.00000 +Name: O_co2, 0.00000, 15.99940, -0.32560, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +Force Field OverWrite file not found +========================================== +====== Preparing Simulation box 0 ====== +========================================== +Force Field OverWrite file not found +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Partial Charges from pseudo_atoms.def file Reading Framework 0, FrameworkName: MFI-2x2x2-P1 Reading Framework 0, UnitCells: 1.00 1.00 1.00 -CIF FILE IS: MFI-2x2x2-P1.cif -Number of Unit Cells: 1.00000 1.00000 1.00000 -Box size: -40.0440000000 0.00000 0.00000 -0.0000000000 39.7980000000 0.00000 -0.0000000000 0.0000000000 26.7660000000 atom_site starts at line 30, and ends at 35 label location: 0, xyz location: 2 3 4, charge: 5 -Done reading Atoms in CIF file, there are 2304 Atoms +Atom Count 0, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 3, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 4, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 5, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 6, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 7, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 8, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 9, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 10, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 11, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 12, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 13, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 14, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 15, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 16, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 17, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 18, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 19, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 20, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 21, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 22, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 23, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 24, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 25, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 26, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 27, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 28, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 29, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 30, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 31, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 32, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 33, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 34, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 35, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 36, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 37, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 38, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 39, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 40, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 41, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 42, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 43, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 44, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 45, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 46, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 47, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 48, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 49, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 50, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 51, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 52, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 53, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 54, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 55, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 56, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 57, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 58, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 59, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 60, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 61, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 62, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 63, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 64, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 65, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 66, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 67, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 68, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 69, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 70, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 71, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 72, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 73, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 74, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 75, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 76, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 77, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 78, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 79, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 80, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 81, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 82, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 83, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 84, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 85, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 86, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 87, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 88, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 89, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 90, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 91, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 92, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 93, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 94, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 95, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 96, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 97, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 98, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 99, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 100, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 101, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 102, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 103, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 104, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 105, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 106, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 107, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 108, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 109, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 110, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 111, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 112, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 113, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 114, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 115, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 116, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 117, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 118, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 119, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 120, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 121, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 122, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 123, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 124, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 125, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 126, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 127, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 128, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 129, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 130, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 131, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 132, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 133, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 134, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 135, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 136, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 137, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 138, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 139, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 140, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 141, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 142, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 143, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 144, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 145, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 146, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 147, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 148, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 149, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 150, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 151, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 152, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 153, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 154, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 155, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 156, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 157, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 158, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 159, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 160, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 161, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 162, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 163, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 164, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 165, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 166, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 167, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 168, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 169, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 170, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 171, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 172, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 173, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 174, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 175, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 176, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 177, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 178, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 179, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 180, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 181, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 182, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 183, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 184, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 185, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 186, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 187, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 188, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 189, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 190, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 191, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 192, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 193, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 194, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 195, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 196, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 197, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 198, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 199, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 200, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 201, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 202, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 203, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 204, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 205, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 206, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 207, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 208, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 209, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 210, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 211, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 212, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 213, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 214, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 215, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 216, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 217, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 218, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 219, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 220, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 221, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 222, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 223, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 224, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 225, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 226, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 227, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 228, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 229, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 230, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 231, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 232, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 233, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 234, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 235, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 236, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 237, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 238, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 239, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 240, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 241, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 242, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 243, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 244, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 245, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 246, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 247, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 248, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 249, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 250, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 251, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 252, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 253, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 254, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 255, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 256, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 257, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 258, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 259, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 260, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 261, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 262, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 263, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 264, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 265, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 266, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 267, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 268, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 269, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 270, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 271, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 272, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 273, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 274, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 275, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 276, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 277, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 278, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 279, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 280, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 281, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 282, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 283, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 284, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 285, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 286, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 287, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 288, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 289, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 290, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 291, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 292, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 293, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 294, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 295, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 296, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 297, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 298, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 299, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 300, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 301, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 302, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 303, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 304, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 305, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 306, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 307, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 308, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 309, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 310, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 311, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 312, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 313, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 314, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 315, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 316, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 317, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 318, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 319, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 320, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 321, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 322, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 323, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 324, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 325, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 326, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 327, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 328, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 329, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 330, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 331, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 332, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 333, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 334, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 335, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 336, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 337, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 338, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 339, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 340, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 341, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 342, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 343, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 344, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 345, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 346, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 347, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 348, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 349, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 350, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 351, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 352, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 353, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 354, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 355, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 356, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 357, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 358, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 359, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 360, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 361, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 362, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 363, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 364, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 365, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 366, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 367, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 368, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 369, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 370, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 371, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 372, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 373, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 374, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 375, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 376, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 377, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 378, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 379, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 380, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 381, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 382, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 383, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 384, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 385, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 386, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 387, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 388, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 389, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 390, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 391, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 392, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 393, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 394, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 395, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 396, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 397, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 398, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 399, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 400, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 401, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 402, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 403, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 404, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 405, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 406, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 407, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 408, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 409, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 410, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 411, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 412, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 413, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 414, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 415, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 416, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 417, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 418, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 419, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 420, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 421, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 422, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 423, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 424, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 425, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 426, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 427, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 428, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 429, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 430, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 431, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 432, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 433, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 434, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 435, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 436, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 437, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 438, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 439, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 440, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 441, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 442, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 443, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 444, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 445, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 446, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 447, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 448, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 449, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 450, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 451, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 452, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 453, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 454, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 455, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 456, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 457, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 458, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 459, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 460, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 461, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 462, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 463, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 464, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 465, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 466, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 467, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 468, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 469, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 470, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 471, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 472, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 473, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 474, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 475, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 476, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 477, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 478, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 479, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 480, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 481, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 482, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 483, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 484, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 485, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 486, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 487, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 488, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 489, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 490, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 491, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 492, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 493, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 494, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 495, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 496, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 497, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 498, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 499, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 500, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 501, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 502, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 503, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 504, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 505, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 506, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 507, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 508, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 509, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 510, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 511, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 512, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 513, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 514, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 515, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 516, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 517, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 518, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 519, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 520, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 521, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 522, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 523, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 524, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 525, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 526, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 527, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 528, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 529, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 530, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 531, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 532, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 533, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 534, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 535, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 536, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 537, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 538, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 539, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 540, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 541, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 542, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 543, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 544, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 545, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 546, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 547, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 548, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 549, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 550, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 551, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 552, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 553, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 554, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 555, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 556, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 557, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 558, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 559, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 560, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 561, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 562, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 563, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 564, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 565, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 566, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 567, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 568, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 569, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 570, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 571, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 572, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 573, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 574, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 575, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 576, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 577, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 578, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 579, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 580, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 581, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 582, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 583, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 584, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 585, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 586, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 587, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 588, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 589, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 590, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 591, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 592, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 593, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 594, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 595, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 596, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 597, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 598, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 599, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 600, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 601, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 602, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 603, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 604, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 605, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 606, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 607, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 608, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 609, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 610, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 611, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 612, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 613, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 614, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 615, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 616, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 617, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 618, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 619, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 620, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 621, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 622, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 623, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 624, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 625, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 626, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 627, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 628, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 629, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 630, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 631, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 632, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 633, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 634, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 635, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 636, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 637, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 638, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 639, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 640, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 641, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 642, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 643, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 644, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 645, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 646, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 647, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 648, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 649, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 650, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 651, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 652, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 653, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 654, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 655, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 656, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 657, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 658, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 659, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 660, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 661, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 662, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 663, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 664, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 665, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 666, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 667, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 668, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 669, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 670, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 671, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 672, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 673, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom 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Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 824, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 825, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 826, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 827, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 828, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 829, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 830, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 831, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 832, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 833, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 834, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 835, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 836, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 837, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 838, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 839, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 840, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 841, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 842, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 843, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 844, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 845, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 846, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 847, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 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AtomMass 15.999000 +Atom Count 898, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 899, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 900, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 901, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 902, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 903, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 904, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 905, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 906, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 907, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 908, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 909, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 910, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 911, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 912, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 913, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 914, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 915, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 916, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 917, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 918, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 919, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 920, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 921, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 922, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 923, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 924, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 925, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 926, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 927, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 928, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 929, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 930, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 931, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 932, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 933, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 934, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 935, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 936, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 937, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 938, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 939, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 940, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 941, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 942, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 943, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 944, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 945, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 946, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 947, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 948, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 949, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 950, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 951, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 952, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 953, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 954, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 955, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 956, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 957, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 958, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 959, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 960, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 961, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 962, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 963, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 964, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 965, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 966, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 967, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 968, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 969, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 970, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 971, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 972, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 973, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 974, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 975, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 976, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 977, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 978, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 979, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 980, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 981, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 982, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 983, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 984, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 985, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 986, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 987, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 988, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 989, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 990, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 991, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 992, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 993, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 994, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 995, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 996, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 997, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 998, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 999, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1000, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1001, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1002, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1003, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1004, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1005, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1006, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1007, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1008, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1009, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1010, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1011, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1012, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1013, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1014, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1015, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1016, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1017, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1018, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1019, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1020, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1021, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1022, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1023, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1024, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1025, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1026, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1027, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1028, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1029, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1030, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1031, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1032, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1033, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1034, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1035, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1036, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1037, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1038, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1039, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1040, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1041, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1042, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1043, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1044, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1045, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1046, Component 0, AtomType 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0, AtomMass 28.085500 +Atom Count 1059, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1060, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1061, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1062, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1063, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1064, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1065, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1066, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1067, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1068, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1069, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1070, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 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0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1084, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1085, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1086, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1087, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1088, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1089, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1090, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1091, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1092, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1093, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1094, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1095, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1096, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1097, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1098, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1099, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1100, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1101, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1102, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1103, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1104, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1105, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1106, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1107, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1108, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1109, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1110, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1111, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1112, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1113, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1114, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1115, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1116, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1117, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1118, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1119, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1120, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1121, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1122, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1123, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1124, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1125, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1126, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1127, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1128, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1129, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1130, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1131, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1132, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1133, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1134, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1135, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1136, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1137, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1138, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1139, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1140, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1141, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1142, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1143, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1144, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1145, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1146, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1147, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1148, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1149, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1150, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1151, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1152, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1153, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1154, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1155, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1156, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 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Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1170, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1171, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1172, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1173, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1174, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1175, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1176, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1177, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1178, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1179, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1180, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1181, Component 0, AtomType 13 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AtomMass 28.085500 +Atom Count 1194, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1195, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1196, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1197, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1198, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1199, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1200, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1201, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1202, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1203, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1204, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1205, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 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MoleculeID 0, AtomMass 28.085500 +Atom Count 1231, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1232, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1233, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1234, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1235, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1236, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1237, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1238, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1239, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1240, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1241, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1242, Component 0, AtomType 13 (O), MoleculeID 0, 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AtomMass 28.085500 +Atom Count 1378, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1379, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1380, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1381, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1382, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1383, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1384, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1385, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1386, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1387, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1388, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1389, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 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MoleculeID 0, AtomMass 28.085500 +Atom Count 1415, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1416, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1417, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1418, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1419, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1420, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1421, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1422, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1423, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1424, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1425, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1426, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1427, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1428, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1429, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1430, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1431, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1432, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1433, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1434, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1435, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1436, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1437, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1438, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1439, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1440, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1441, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1442, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1443, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1444, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1445, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1446, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1447, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1448, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1449, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1450, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1451, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1452, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1453, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1454, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1455, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1456, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1457, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1458, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1459, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1460, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1461, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1462, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1463, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1464, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1465, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1466, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1467, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1468, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1469, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1470, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1471, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1472, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1473, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1474, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1475, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom 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Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1489, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1490, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1491, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1492, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1493, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1494, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1495, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1496, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1497, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1498, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1499, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1500, Component 0, AtomType 13 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AtomMass 28.085500 +Atom Count 1599, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1600, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1601, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1602, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1603, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1604, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1605, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1606, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1607, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1608, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1609, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1610, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 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(Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1636, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1637, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1638, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1639, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1640, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1641, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1642, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1643, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1644, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1645, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1646, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1647, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1648, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1649, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1650, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1651, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1652, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1653, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1654, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1655, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1656, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1657, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1658, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1659, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1660, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1661, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1662, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1663, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1664, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1665, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1666, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1667, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1668, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1669, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1670, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1671, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1672, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1673, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1674, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1675, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1676, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1677, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1678, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1679, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1680, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1681, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1682, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1683, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1684, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1685, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1686, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1687, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1688, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1689, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1690, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1691, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1692, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1693, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1694, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1695, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1696, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1697, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1698, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1699, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1700, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1701, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1702, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1703, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1704, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1705, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1706, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1707, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1708, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1709, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1710, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1711, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1712, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1713, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1714, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1715, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1716, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1717, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1718, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1719, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1720, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1721, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1722, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1723, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1724, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1725, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1726, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1727, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1728, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1729, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1730, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1731, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1732, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1733, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1734, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1735, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1736, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1737, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1738, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1739, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1740, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1741, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1742, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1743, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1744, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1745, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1746, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1747, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1748, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1749, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1750, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1751, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1752, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1753, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1754, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1755, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1756, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1757, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1758, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1759, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1760, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1761, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1762, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1763, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1764, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1765, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1766, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1767, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1768, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1769, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1770, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1771, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1772, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1773, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1774, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1775, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1776, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1777, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1778, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1779, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1780, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1781, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1782, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1783, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1784, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1785, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1786, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1787, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1788, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1789, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1790, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1791, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1792, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1793, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1794, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1795, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1796, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1797, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1798, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1799, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1800, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1801, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1802, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1803, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1804, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1805, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1806, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1807, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1808, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1809, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1810, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1811, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1812, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1813, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1814, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1815, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1816, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1817, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1818, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1819, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1820, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1821, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1822, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1823, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1824, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1825, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1826, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1827, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1828, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1829, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1830, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1831, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1832, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1833, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1834, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1835, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1836, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1837, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1838, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1839, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1840, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1841, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1842, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1843, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1844, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1845, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1846, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1847, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1848, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1849, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1850, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1851, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1852, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1853, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1854, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1855, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1856, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1857, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1858, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1859, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1860, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1861, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1862, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1863, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1864, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1865, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1866, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1867, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1868, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1869, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1870, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1871, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1872, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1873, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1874, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1875, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1876, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1877, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1878, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1879, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1880, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1881, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1882, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1883, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1884, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1885, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1886, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1887, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1888, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1889, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1890, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1891, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1892, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1893, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1894, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1895, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1896, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1897, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1898, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1899, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1900, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1901, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1902, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1903, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1904, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1905, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1906, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1907, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1908, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1909, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1910, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1911, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1912, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1913, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1914, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1915, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1916, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1917, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1918, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1919, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1920, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1921, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1922, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1923, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1924, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1925, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1926, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1927, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1928, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1929, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1930, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1931, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1932, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1933, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1934, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1935, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1936, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1937, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1938, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1939, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1940, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1941, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1942, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1943, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1944, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1945, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1946, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1947, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1948, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1949, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1950, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1951, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1952, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1953, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1954, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1955, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1956, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1957, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1958, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1959, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1960, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1961, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1962, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1963, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1964, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1965, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1966, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1967, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1968, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1969, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1970, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1971, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1972, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1973, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1974, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1975, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1976, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1977, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1978, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1979, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1980, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1981, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1982, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1983, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1984, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1985, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1986, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1987, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1988, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1989, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1990, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1991, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1992, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1993, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1994, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1995, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1996, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1997, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1998, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1999, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2000, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2001, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2002, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2003, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2004, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2005, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2006, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2007, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2008, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2009, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2010, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2011, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2012, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2013, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2014, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2015, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2016, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2017, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2018, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2019, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2020, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2021, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2022, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2023, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2024, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2025, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2026, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2027, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2028, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2029, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2030, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2031, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2032, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2033, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2034, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2035, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2036, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2037, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2038, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2039, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2040, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2041, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2042, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2043, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2044, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2045, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2046, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2047, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2048, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2049, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2050, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2051, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2052, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2053, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2054, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2055, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2056, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2057, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2058, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2059, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2060, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2061, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2062, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2063, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2064, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2065, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2066, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2067, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2068, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2069, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2070, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2071, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2072, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2073, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2074, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2075, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2076, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2077, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2078, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2079, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2080, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2081, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2082, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2083, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2084, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2085, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2086, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2087, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2088, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2089, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2090, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2091, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2092, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2093, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2094, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2095, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2096, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2097, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2098, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2099, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2100, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2101, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2102, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2103, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2104, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2105, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2106, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2107, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2108, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2109, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2110, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2111, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2112, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2113, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2114, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2115, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2116, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2117, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2118, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2119, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2120, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2121, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2122, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2123, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2124, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2125, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2126, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2127, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2128, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2129, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2130, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2131, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2132, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2133, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2134, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2135, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2136, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2137, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2138, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2139, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2140, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2141, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2142, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2143, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2144, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2145, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2146, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2147, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2148, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2149, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2150, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2151, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2152, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2153, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2154, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2155, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2156, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2157, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2158, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2159, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2160, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2161, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2162, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2163, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2164, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2165, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2166, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2167, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2168, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2169, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2170, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2171, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2172, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2173, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2174, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2175, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2176, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2177, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2178, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2179, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2180, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2181, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2182, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2183, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2184, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2185, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2186, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2187, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2188, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2189, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2190, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2191, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2192, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2193, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2194, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2195, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2196, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2197, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2198, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2199, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2200, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2201, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2202, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2203, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2204, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2205, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2206, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2207, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2208, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2209, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2210, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2211, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2212, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2213, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2214, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2215, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2216, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2217, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2218, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2219, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2220, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2221, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2222, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2223, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2224, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2225, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2226, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2227, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2228, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2229, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2230, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2231, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2232, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2233, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2234, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2235, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2236, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2237, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2238, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2239, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2240, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2241, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2242, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2243, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2244, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2245, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2246, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2247, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2248, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2249, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2250, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2251, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2252, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2253, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2254, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2255, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2256, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2257, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2258, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2259, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2260, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2261, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2262, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2263, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2264, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2265, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2266, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2267, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2268, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2269, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2270, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2271, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2272, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2273, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2274, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2275, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2276, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2277, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2278, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2279, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2280, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2281, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2282, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2283, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2284, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2285, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2286, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2287, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2288, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2289, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2290, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2291, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2292, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2293, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2294, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2295, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2296, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2297, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2298, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2299, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2300, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2301, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2302, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2303, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +component 0, totalmass: 46144.12800 +Finished Reading Atoms +NMol = 1, pos_size: 2304, NMol in FrameworkDef: 1 +Framework Comp [0], size: 2304, Molsize: 2304, Allocate_size: 2304, component mass: 46144.128000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: MFI-2x2x2-P1.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +40.04400 0.00000 0.00000 +0.00000 39.79800 0.00000 +0.00000 0.00000 26.76600 +Framework Pseudo Atom[13], Name: O, #: 1536 +Framework Pseudo Atom[14], Name: Si, #: 768 +NumberOfPseudoAtoms size: 2 +Framework Component [0], Pseudo Atom [13], Name: O, #: 1536 +Framework Component [0], Pseudo Atom [14], Name: Si, #: 768 +Overall Mass: 46144.128000 +---------------------------------------------------- +Reading CIF File The Simulation Box is Cubic -tol: 3.36610, tol1: 3.18942, ALpha is 0.26506, Prefactor: 138935.48350, kmax: 11 11 7, ReciprocalCutOff: 133.40250 -Component 0 starts at 39 +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +Using RASPA-2 way, need to specify the Precision of Ewald +tol: 3.36610, tol1: 3.18942 +ALpha is 0.26506, Prefactor: 138935.48350 +kmax: 11 11 7, ReciprocalCutOff: 133.40250 +------------------------------------------------------ +Writing Movies every 5000 MC step(s) or cycle(s) +Printing Loadings and energies every 5000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 33 +-------------- READING AdsorbateComponent 0 (CO2) -------------- Adsorbate Component is rigid +O_co2, type: 17, Acharge = -0.32560 +C_co2, type: 16, Acharge = 0.65120 +O_co2, type: 17, Acharge = -0.32560 Bonds not implemented. Break -AxAyAz: 0.00000 0.00000 -1.16000; Molxyz: 0.00000 0.00000 -1.16000 -idealrosen: 1.0000000000 -Translation Prob: 0.2500000000, Rotation Prob: 0.5000000000, Widom Prob: 0.5000000000, CBCFProb: 0.7500000000, Swap Prob -reference size: 2 -CreateMolecule size: 2 -DEVICE_BOX Pressure: 0.0006022137 -Sim 0, Pressure (Managed): 0.00060, Pressure (CPU): 0.00060, Box[0]: 0.00060 -Box[0] Volume: 42656.20098 -All Copy DONE +Atom [0]: Type [17], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 -1.16000 +Atom [1]: Type [16], Name: C_co2, Mass: 12.000000, position: 0.00000 0.00000 0.00000 +Atom [2]: Type [17], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 1.16000 +Adsorbate Type[16], Name: C_co2, #: 1 +Adsorbate Type[17], Name: O_co2, #: 2 +current adsorbate mass is: 43.998800 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (CO2) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- System allocate_sizes are: 2304, 10240 Component allocate_sizes are: 2304, 10240 +Allocated Blocksum size: 16001 Allocated 16001 doubles for Blocksums -Preparing device widom -DONE device_system[0], size = 2304, allocate_size = 2304 -DONE device_system[1], size = 0, allocate_size = 10240 -CPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -GPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -Total ewaldE Fourier: 409293.4653298093, Framework Fourier: 409293.4653298093 -Component: 0, SelfAtomE: 100586536.82690 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00060 +Box Volume: 42656.20098 +Box Beta: 0.00404 +Box Temperature: 298.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 0.00000, Host-Host Fourier: 409293.46532, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 100586536.82400 Component: 1, SelfAtomE: 0.00000 -Component: 0, Intra-Molecular ExclusionE: 115033008.45444 +Component: 0, Intra-Molecular ExclusionE: 115033008.45111 Component: 1, Intra-Molecular ExclusionE: 0.00000 -Framework Ewald: 14855765.0928648934 -HostEwald took 0.43528 sec -Component 0, Intra Exclusion Energy: -115033008.45444 -Component 0, Atom Self Exclusion Energy: 100586536.82690 -DEBUG: comp: 0, IntraE: -115033008.45444, SelfE: 100586536.82690 +HostEwald took 0.21131 sec +Component 0, Intra Exclusion Energy: -115033008.45111 +Component 0, Atom Self Exclusion Energy: 100586536.82400 +DEBUG: comp: 0, IntraE: -115033008.45111, SelfE: 100586536.82400 Component 1, Intra Exclusion Energy: -13173.67573 Component 1, Atom Self Exclusion Energy: 13215.98988 DEBUG: comp: 1, IntraE: -13173.67573, SelfE: 13215.98988 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** Allocated 110592 110592 73728 space for eikxyz Wave Vector 0 is 0.00000 0.00000 Wave Vector 1 is 0.00000 0.00000 Wave Vector 2 is 0.00000 0.00000 Wave Vector 3 is 0.00000 0.00000 Wave Vector 4 is 0.00000 0.00000 -Wave Vector 5 is -0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 Wave Vector 6 is 0.00000 0.00000 -Wave Vector 7 is -0.00000 -0.00000 +Wave Vector 7 is 0.00000 0.00000 Wave Vector 8 is 0.00000 0.00000 -Wave Vector 9 is 0.00000 -0.00000 -INITIAL STATE of sim 0: -VDW + Real (CPU): 0.00000 (0.00032 secs) -VDW + Real (1 thread GPU): 0.00000 (0.00529 secs) -VDW + Real (Parallel GPU): 0.00000 (0.00000 secs) -Ewald (CPU): -0.00000 (0.43529 secs), Ewald (Parallel GPU): 0.00001 (0.00061 secs) +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: -0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: -0.00000 +GPU Ewald: 409293.46532 +Ewald Summation (total energy) on the CPU took 0.21131 secs +Ewald Summation (total energy) on the GPU took 0.01031 secs +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== Component 1, Need to create 0 full molecule -CPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -GPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -Total ewaldE Fourier: 409293.4653298093, Framework Fourier: 409293.4653298093 -Component: 0, SelfAtomE: 100586536.82690 +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 0.00000, Host-Host Fourier: 409293.46532, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 100586536.82400 Component: 1, SelfAtomE: 0.00000 -Component: 0, Intra-Molecular ExclusionE: 115033008.45444 +Component: 0, Intra-Molecular ExclusionE: 115033008.45111 Component: 1, Intra-Molecular ExclusionE: 0.00000 -Framework Ewald: 14855765.0928648934 -HostEwald took 0.36085 sec -AFTER CREATING MOLECULES of sim 0: -VDW + Real (CPU): 0.00000 (0.00048 secs) -VDW + Real (1 thread GPU): 0.00000 (0.00064 secs) -VDW + Real (Parallel GPU): 0.00000 (0.00000 secs) -Ewald (CPU): -0.00000 (0.36085 secs), Ewald (Parallel GPU): 0.00001 (0.00071 secs) +HostEwald took 0.21041 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: -0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: -0.00000 +GPU Ewald: 409293.46532 +Ewald Summation (total energy) on the CPU took 0.21041 secs +Ewald Summation (total energy) on the GPU took 0.00062 secs +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00060, temp: 298.00000 +Number of Frameworks: 1 +INITIALIZATION Cycle: 0, 0 Adsorbate Molecules, Total Energy: 14855765.09240 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 0 Molecules || +Cycle [4], Printing DeltaE +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, HGEwaldE: 0.00000, GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +INITIALIZATION Cycle: 5000, 31 Adsorbate Molecules, Total Energy: 14775724.66209 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 31 Molecules || +INITIALIZATION Cycle: 10000, 15 Adsorbate Molecules, Total Energy: 14817371.75498 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 15 Molecules || +INITIALIZATION Cycle: 15000, 23 Adsorbate Molecules, Total Energy: 14797091.42784 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 23 Molecules || +INITIALIZATION Cycle: 20000, 18 Adsorbate Molecules, Total Energy: 14814657.53534 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 18 Molecules || +INITIALIZATION Cycle: 25000, 20 Adsorbate Molecules, Total Energy: 14806184.95225 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 20 Molecules || +INITIALIZATION Cycle: 30000, 23 Adsorbate Molecules, Total Energy: 14793920.52510 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 23 Molecules || +INITIALIZATION Cycle: 35000, 19 Adsorbate Molecules, Total Energy: 14807665.20725 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 19 Molecules || +INITIALIZATION Cycle: 40000, 27 Adsorbate Molecules, Total Energy: 14788343.60143 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 27 Molecules || +INITIALIZATION Cycle: 45000, 15 Adsorbate Molecules, Total Energy: 14817116.79254 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 15 Molecules || +INITIALIZATION Cycle: 50000, 18 Adsorbate Molecules, Total Energy: 14810788.74407 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 18 Molecules || +INITIALIZATION Cycle: 55000, 27 Adsorbate Molecules, Total Energy: 14787220.33216 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 27 Molecules || +INITIALIZATION Cycle: 60000, 18 Adsorbate Molecules, Total Energy: 14809071.02272 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 18 Molecules || +INITIALIZATION Cycle: 65000, 16 Adsorbate Molecules, Total Energy: 14815577.20860 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 16 Molecules || +INITIALIZATION Cycle: 70000, 11 Adsorbate Molecules, Total Energy: 14828261.58482 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 11 Molecules || +INITIALIZATION Cycle: 75000, 20 Adsorbate Molecules, Total Energy: 14804791.17154 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 20 Molecules || +INITIALIZATION Cycle: 80000, 15 Adsorbate Molecules, Total Energy: 14821077.51804 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 15 Molecules || +INITIALIZATION Cycle: 85000, 26 Adsorbate Molecules, Total Energy: 14790511.72215 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 26 Molecules || +INITIALIZATION Cycle: 90000, 21 Adsorbate Molecules, Total Energy: 14800842.90577 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 21 Molecules || +INITIALIZATION Cycle: 95000, 19 Adsorbate Molecules, Total Energy: 14808105.52290 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 19 Molecules || +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================SWAP MOVES===================== +Insertion Performed: 12530 +Insertion Accepted: 3950 +Deletion Performed: 12512 +Deletion Accepted: 3938 +Reinsertion Performed: 24883 +Reinsertion Accepted: 4246 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00060, temp: 298.00000 +Number of Frameworks: 1 Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00060, temp: 298.00000 -Cycle: 0, 0 Adsorbate Molecules, Total Energy: 0.00000 -Cycle: 50, 6 Adsorbate Molecules, Total Energy: -13990.61326 -Cycle: 100, 8 Adsorbate Molecules, Total Energy: -17572.29162 -Cycle: 150, 8 Adsorbate Molecules, Total Energy: -17261.91188 -Cycle: 200, 11 Adsorbate Molecules, Total Energy: -24631.63982 -Cycle: 250, 8 Adsorbate Molecules, Total Energy: -19158.47288 -Cycle: 300, 8 Adsorbate Molecules, Total Energy: -19408.73667 -Cycle: 350, 12 Adsorbate Molecules, Total Energy: -29792.73894 -Cycle: 400, 13 Adsorbate Molecules, Total Energy: -33075.54355 -Cycle: 450, 13 Adsorbate Molecules, Total Energy: -33254.33773 -Cycle: 500, 12 Adsorbate Molecules, Total Energy: -31508.22338 -Cycle: 550, 12 Adsorbate Molecules, Total Energy: -31526.36562 -Cycle: 600, 13 Adsorbate Molecules, Total Energy: -34733.28768 -Cycle: 650, 12 Adsorbate Molecules, Total Energy: -32466.06599 -Cycle: 700, 13 Adsorbate Molecules, Total Energy: -33711.65282 -Cycle: 750, 14 Adsorbate Molecules, Total Energy: -36482.74679 -Cycle: 800, 17 Adsorbate Molecules, Total Energy: -41859.52080 -Cycle: 850, 18 Adsorbate Molecules, Total Energy: -45616.62977 -Cycle: 900, 15 Adsorbate Molecules, Total Energy: -37748.41506 -Cycle: 950, 18 Adsorbate Molecules, Total Energy: -45999.24919 -Cycle: 1000, 16 Adsorbate Molecules, Total Energy: -41054.72464 -Cycle: 1050, 16 Adsorbate Molecules, Total Energy: -42735.32968 -Cycle: 1100, 19 Adsorbate Molecules, Total Energy: -50663.05925 -Cycle: 1150, 17 Adsorbate Molecules, Total Energy: -46269.01969 -Cycle: 1200, 18 Adsorbate Molecules, Total Energy: -47593.69679 -Cycle: 1250, 19 Adsorbate Molecules, Total Energy: -49867.16845 -Cycle: 1300, 20 Adsorbate Molecules, Total Energy: -51498.16162 -Cycle: 1350, 17 Adsorbate Molecules, Total Energy: -45146.00483 -Cycle: 1400, 17 Adsorbate Molecules, Total Energy: -45021.47501 -Cycle: 1450, 16 Adsorbate Molecules, Total Energy: -42789.15806 -Cycle: 1500, 16 Adsorbate Molecules, Total Energy: -42995.75965 -Cycle: 1550, 16 Adsorbate Molecules, Total Energy: -43487.88673 -Cycle: 1600, 17 Adsorbate Molecules, Total Energy: -45003.32906 -Cycle: 1650, 15 Adsorbate Molecules, Total Energy: -39878.33413 -Cycle: 1700, 16 Adsorbate Molecules, Total Energy: -42793.17194 -Cycle: 1750, 15 Adsorbate Molecules, Total Energy: -40248.25609 -Cycle: 1800, 14 Adsorbate Molecules, Total Energy: -37981.19528 -Cycle: 1850, 13 Adsorbate Molecules, Total Energy: -36256.80056 -Cycle: 1900, 14 Adsorbate Molecules, Total Energy: -38684.90319 -Cycle: 1950, 15 Adsorbate Molecules, Total Energy: -40570.27812 -Cycle: 2000, 17 Adsorbate Molecules, Total Energy: -45165.33222 -Cycle: 2050, 17 Adsorbate Molecules, Total Energy: -44822.39150 -Cycle: 2100, 16 Adsorbate Molecules, Total Energy: -41564.78980 -Cycle: 2150, 16 Adsorbate Molecules, Total Energy: -41375.65866 -Cycle: 2200, 15 Adsorbate Molecules, Total Energy: -38651.91942 -Cycle: 2250, 15 Adsorbate Molecules, Total Energy: -38236.82584 -Cycle: 2300, 16 Adsorbate Molecules, Total Energy: -40990.93529 -Cycle: 2350, 14 Adsorbate Molecules, Total Energy: -37265.50569 -Cycle: 2400, 15 Adsorbate Molecules, Total Energy: -39075.02695 -Cycle: 2450, 16 Adsorbate Molecules, Total Energy: -42456.86388 -Cycle: 2500, 17 Adsorbate Molecules, Total Energy: -44282.21389 -Cycle: 2550, 18 Adsorbate Molecules, Total Energy: -47564.73360 -Cycle: 2600, 15 Adsorbate Molecules, Total Energy: -39847.47368 -Cycle: 2650, 17 Adsorbate Molecules, Total Energy: -44492.61889 -Cycle: 2700, 18 Adsorbate Molecules, Total Energy: -47628.94989 -Cycle: 2750, 18 Adsorbate Molecules, Total Energy: -46319.28445 -Cycle: 2800, 19 Adsorbate Molecules, Total Energy: -49998.16849 -Cycle: 2850, 20 Adsorbate Molecules, Total Energy: -50789.26544 -Cycle: 2900, 20 Adsorbate Molecules, Total Energy: -50888.63114 -Cycle: 2950, 25 Adsorbate Molecules, Total Energy: -62678.30040 -Cycle: 3000, 25 Adsorbate Molecules, Total Energy: -62646.20951 -Cycle: 3050, 25 Adsorbate Molecules, Total Energy: -62566.13501 -Cycle: 3100, 24 Adsorbate Molecules, Total Energy: -61116.57835 -Cycle: 3150, 25 Adsorbate Molecules, Total Energy: -61475.48635 -Cycle: 3200, 20 Adsorbate Molecules, Total Energy: -49464.32589 -Cycle: 3250, 23 Adsorbate Molecules, Total Energy: -56540.99591 -Cycle: 3300, 22 Adsorbate Molecules, Total Energy: -53340.70545 -Cycle: 3350, 25 Adsorbate Molecules, Total Energy: -60988.13991 -Cycle: 3400, 22 Adsorbate Molecules, Total Energy: -53565.73434 -Cycle: 3450, 22 Adsorbate Molecules, Total Energy: -53965.84612 -Cycle: 3500, 21 Adsorbate Molecules, Total Energy: -53784.81084 -Cycle: 3550, 20 Adsorbate Molecules, Total Energy: -50487.30257 -Cycle: 3600, 19 Adsorbate Molecules, Total Energy: -47750.10131 -Cycle: 3650, 19 Adsorbate Molecules, Total Energy: -46764.59943 -Cycle: 3700, 18 Adsorbate Molecules, Total Energy: -44636.89020 -Cycle: 3750, 18 Adsorbate Molecules, Total Energy: -44118.92774 -Cycle: 3800, 16 Adsorbate Molecules, Total Energy: -40220.05267 -Cycle: 3850, 15 Adsorbate Molecules, Total Energy: -37724.30628 -Cycle: 3900, 14 Adsorbate Molecules, Total Energy: -36617.46978 -Cycle: 3950, 15 Adsorbate Molecules, Total Energy: -37448.03045 -Cycle: 4000, 17 Adsorbate Molecules, Total Energy: -43043.44683 -Cycle: 4050, 17 Adsorbate Molecules, Total Energy: -43794.48237 -Cycle: 4100, 16 Adsorbate Molecules, Total Energy: -39868.31095 -Cycle: 4150, 18 Adsorbate Molecules, Total Energy: -45472.67376 -Cycle: 4200, 18 Adsorbate Molecules, Total Energy: -45964.92798 -Cycle: 4250, 20 Adsorbate Molecules, Total Energy: -51142.59274 -Cycle: 4300, 19 Adsorbate Molecules, Total Energy: -48866.89521 -Cycle: 4350, 17 Adsorbate Molecules, Total Energy: -44221.21494 -Cycle: 4400, 20 Adsorbate Molecules, Total Energy: -50784.33709 -Cycle: 4450, 22 Adsorbate Molecules, Total Energy: -54109.03485 -Cycle: 4500, 21 Adsorbate Molecules, Total Energy: -52611.05472 -Cycle: 4550, 18 Adsorbate Molecules, Total Energy: -44861.09312 -Cycle: 4600, 15 Adsorbate Molecules, Total Energy: -36584.69027 -Cycle: 4650, 16 Adsorbate Molecules, Total Energy: -37901.54957 -Cycle: 4700, 19 Adsorbate Molecules, Total Energy: -44967.58945 -Cycle: 4750, 21 Adsorbate Molecules, Total Energy: -48972.62297 -Cycle: 4800, 16 Adsorbate Molecules, Total Energy: -39643.72070 -Cycle: 4850, 17 Adsorbate Molecules, Total Energy: -42056.98537 -Cycle: 4900, 18 Adsorbate Molecules, Total Energy: -45833.45267 -Cycle: 4950, 17 Adsorbate Molecules, Total Energy: -42050.73578 -Cycle: 5000, 18 Adsorbate Molecules, Total Energy: -45706.62535 -Cycle: 5050, 17 Adsorbate Molecules, Total Energy: -44620.21888 -Cycle: 5100, 17 Adsorbate Molecules, Total Energy: -44242.67358 -Cycle: 5150, 20 Adsorbate Molecules, Total Energy: -48751.62943 -Cycle: 5200, 23 Adsorbate Molecules, Total Energy: -58022.85974 -Cycle: 5250, 25 Adsorbate Molecules, Total Energy: -63710.45707 -Cycle: 5300, 21 Adsorbate Molecules, Total Energy: -54935.19546 -Cycle: 5350, 22 Adsorbate Molecules, Total Energy: -55876.69766 -Cycle: 5400, 19 Adsorbate Molecules, Total Energy: -49582.29903 -Cycle: 5450, 20 Adsorbate Molecules, Total Energy: -53124.18619 -Cycle: 5500, 20 Adsorbate Molecules, Total Energy: -54218.85514 -Cycle: 5550, 23 Adsorbate Molecules, Total Energy: -60589.28327 -Cycle: 5600, 24 Adsorbate Molecules, Total Energy: -63083.86300 -Cycle: 5650, 23 Adsorbate Molecules, Total Energy: -60997.06713 -Cycle: 5700, 22 Adsorbate Molecules, Total Energy: -59346.22787 -Cycle: 5750, 22 Adsorbate Molecules, Total Energy: -56589.04097 -Cycle: 5800, 19 Adsorbate Molecules, Total Energy: -47881.88358 -Cycle: 5850, 19 Adsorbate Molecules, Total Energy: -48713.20998 -Cycle: 5900, 16 Adsorbate Molecules, Total Energy: -42615.80903 -Cycle: 5950, 17 Adsorbate Molecules, Total Energy: -43326.64632 -Cycle: 6000, 17 Adsorbate Molecules, Total Energy: -43107.18380 -Cycle: 6050, 14 Adsorbate Molecules, Total Energy: -36915.18216 -Cycle: 6100, 14 Adsorbate Molecules, Total Energy: -39031.39734 -Cycle: 6150, 17 Adsorbate Molecules, Total Energy: -45988.38053 -Cycle: 6200, 19 Adsorbate Molecules, Total Energy: -50531.65430 -Cycle: 6250, 19 Adsorbate Molecules, Total Energy: -50688.59599 -Cycle: 6300, 19 Adsorbate Molecules, Total Energy: -49056.54642 -Cycle: 6350, 17 Adsorbate Molecules, Total Energy: -44581.75420 -Cycle: 6400, 16 Adsorbate Molecules, Total Energy: -42807.88247 -Cycle: 6450, 15 Adsorbate Molecules, Total Energy: -41410.12057 -Cycle: 6500, 15 Adsorbate Molecules, Total Energy: -41344.34063 -Cycle: 6550, 13 Adsorbate Molecules, Total Energy: -36674.33644 -Cycle: 6600, 14 Adsorbate Molecules, Total Energy: -37932.07275 -Cycle: 6650, 12 Adsorbate Molecules, Total Energy: -34233.01953 -Cycle: 6700, 14 Adsorbate Molecules, Total Energy: -37580.97535 -Cycle: 6750, 15 Adsorbate Molecules, Total Energy: -38778.73215 -Cycle: 6800, 15 Adsorbate Molecules, Total Energy: -38340.28705 -Cycle: 6850, 14 Adsorbate Molecules, Total Energy: -36997.65362 -Cycle: 6900, 15 Adsorbate Molecules, Total Energy: -39285.23984 -Cycle: 6950, 13 Adsorbate Molecules, Total Energy: -34056.83953 -Cycle: 7000, 14 Adsorbate Molecules, Total Energy: -35908.39201 -Cycle: 7050, 19 Adsorbate Molecules, Total Energy: -49393.71369 -Cycle: 7100, 19 Adsorbate Molecules, Total Energy: -50182.42820 -Cycle: 7150, 19 Adsorbate Molecules, Total Energy: -49681.30328 -Cycle: 7200, 22 Adsorbate Molecules, Total Energy: -56487.19747 -Cycle: 7250, 20 Adsorbate Molecules, Total Energy: -52653.45637 -Cycle: 7300, 19 Adsorbate Molecules, Total Energy: -50355.12257 -Cycle: 7350, 20 Adsorbate Molecules, Total Energy: -52073.93740 -Cycle: 7400, 20 Adsorbate Molecules, Total Energy: -52908.40674 -Cycle: 7450, 21 Adsorbate Molecules, Total Energy: -55023.88122 -Cycle: 7500, 23 Adsorbate Molecules, Total Energy: -59200.71088 -Cycle: 7550, 21 Adsorbate Molecules, Total Energy: -53053.17363 -Cycle: 7600, 21 Adsorbate Molecules, Total Energy: -53636.41849 -Cycle: 7650, 22 Adsorbate Molecules, Total Energy: -55596.18572 -Cycle: 7700, 20 Adsorbate Molecules, Total Energy: -49254.92681 -Cycle: 7750, 21 Adsorbate Molecules, Total Energy: -50946.84488 -Cycle: 7800, 21 Adsorbate Molecules, Total Energy: -50991.43087 -Cycle: 7850, 20 Adsorbate Molecules, Total Energy: -48218.73049 -Cycle: 7900, 20 Adsorbate Molecules, Total Energy: -47877.54240 -Cycle: 7950, 21 Adsorbate Molecules, Total Energy: -49842.70163 -Cycle: 8000, 21 Adsorbate Molecules, Total Energy: -49809.71275 -Cycle: 8050, 20 Adsorbate Molecules, Total Energy: -49037.35610 -Cycle: 8100, 19 Adsorbate Molecules, Total Energy: -45960.72734 -Cycle: 8150, 17 Adsorbate Molecules, Total Energy: -43131.82932 -Cycle: 8200, 18 Adsorbate Molecules, Total Energy: -45391.28860 -Cycle: 8250, 19 Adsorbate Molecules, Total Energy: -48248.75426 -Cycle: 8300, 18 Adsorbate Molecules, Total Energy: -45081.05289 -Cycle: 8350, 20 Adsorbate Molecules, Total Energy: -50038.87538 -Cycle: 8400, 19 Adsorbate Molecules, Total Energy: -48052.55436 -Cycle: 8450, 20 Adsorbate Molecules, Total Energy: -50822.33710 -Cycle: 8500, 19 Adsorbate Molecules, Total Energy: -47904.31443 -Cycle: 8550, 19 Adsorbate Molecules, Total Energy: -49495.85508 -Cycle: 8600, 20 Adsorbate Molecules, Total Energy: -51049.52948 -Cycle: 8650, 19 Adsorbate Molecules, Total Energy: -48155.05439 -Cycle: 8700, 23 Adsorbate Molecules, Total Energy: -57429.21935 -Cycle: 8750, 20 Adsorbate Molecules, Total Energy: -52367.83258 -Cycle: 8800, 20 Adsorbate Molecules, Total Energy: -51528.05710 -Cycle: 8850, 19 Adsorbate Molecules, Total Energy: -48092.86065 -Cycle: 8900, 16 Adsorbate Molecules, Total Energy: -41222.47394 -Cycle: 8950, 16 Adsorbate Molecules, Total Energy: -40410.05631 -Cycle: 9000, 18 Adsorbate Molecules, Total Energy: -45636.62516 -Cycle: 9050, 14 Adsorbate Molecules, Total Energy: -36757.06218 -Cycle: 9100, 15 Adsorbate Molecules, Total Energy: -38164.67039 -Cycle: 9150, 16 Adsorbate Molecules, Total Energy: -41372.64511 -Cycle: 9200, 14 Adsorbate Molecules, Total Energy: -35975.41737 -Cycle: 9250, 12 Adsorbate Molecules, Total Energy: -31063.94525 -Cycle: 9300, 12 Adsorbate Molecules, Total Energy: -31302.66627 -Cycle: 9350, 16 Adsorbate Molecules, Total Energy: -40986.91097 -Cycle: 9400, 16 Adsorbate Molecules, Total Energy: -41529.81718 -Cycle: 9450, 15 Adsorbate Molecules, Total Energy: -37927.07696 -Cycle: 9500, 18 Adsorbate Molecules, Total Energy: -43491.86002 -Cycle: 9550, 16 Adsorbate Molecules, Total Energy: -40239.88231 -Cycle: 9600, 14 Adsorbate Molecules, Total Energy: -35556.65574 -Cycle: 9650, 17 Adsorbate Molecules, Total Energy: -41734.64345 -Cycle: 9700, 20 Adsorbate Molecules, Total Energy: -49593.43891 -Cycle: 9750, 23 Adsorbate Molecules, Total Energy: -58044.26547 -Cycle: 9800, 24 Adsorbate Molecules, Total Energy: -59712.64148 -Cycle: 9850, 19 Adsorbate Molecules, Total Energy: -48707.68262 -Cycle: 9900, 20 Adsorbate Molecules, Total Energy: -50647.08570 -Cycle: 9950, 22 Adsorbate Molecules, Total Energy: -54923.55967 -Cycle: 10000, 21 Adsorbate Molecules, Total Energy: -52997.44932 -Cycle: 10050, 22 Adsorbate Molecules, Total Energy: -57489.94753 -Cycle: 10100, 22 Adsorbate Molecules, Total Energy: -57188.50862 -Cycle: 10150, 24 Adsorbate Molecules, Total Energy: -62765.65164 -Cycle: 10200, 23 Adsorbate Molecules, Total Energy: -60018.10799 -Cycle: 10250, 20 Adsorbate Molecules, Total Energy: -52514.91703 -Cycle: 10300, 22 Adsorbate Molecules, Total Energy: -57607.98685 -Cycle: 10350, 22 Adsorbate Molecules, Total Energy: -56616.24221 -Cycle: 10400, 20 Adsorbate Molecules, Total Energy: -50255.16163 -Cycle: 10450, 18 Adsorbate Molecules, Total Energy: -45468.34831 -Cycle: 10500, 18 Adsorbate Molecules, Total Energy: -44855.72536 -Cycle: 10550, 22 Adsorbate Molecules, Total Energy: -54969.25199 -Cycle: 10600, 21 Adsorbate Molecules, Total Energy: -52712.62451 -Cycle: 10650, 19 Adsorbate Molecules, Total Energy: -48038.94557 -Cycle: 10700, 19 Adsorbate Molecules, Total Energy: -47063.39356 -Cycle: 10750, 21 Adsorbate Molecules, Total Energy: -54085.42043 -Cycle: 10800, 20 Adsorbate Molecules, Total Energy: -51786.73335 -Cycle: 10850, 21 Adsorbate Molecules, Total Energy: -53330.08635 -Cycle: 10900, 23 Adsorbate Molecules, Total Energy: -59340.29598 -Cycle: 10950, 26 Adsorbate Molecules, Total Energy: -66803.12486 -Cycle: 11000, 24 Adsorbate Molecules, Total Energy: -61853.78737 -Cycle: 11050, 25 Adsorbate Molecules, Total Energy: -63473.82790 -Cycle: 11100, 23 Adsorbate Molecules, Total Energy: -58162.64847 -Cycle: 11150, 23 Adsorbate Molecules, Total Energy: -58593.66096 -Cycle: 11200, 24 Adsorbate Molecules, Total Energy: -60458.37953 -Cycle: 11250, 26 Adsorbate Molecules, Total Energy: -64377.57958 -Cycle: 11300, 27 Adsorbate Molecules, Total Energy: -66846.46238 -Cycle: 11350, 27 Adsorbate Molecules, Total Energy: -67660.20503 -Cycle: 11400, 27 Adsorbate Molecules, Total Energy: -67056.87476 -Cycle: 11450, 27 Adsorbate Molecules, Total Energy: -65967.83506 -Cycle: 11500, 28 Adsorbate Molecules, Total Energy: -68245.73009 -Cycle: 11550, 27 Adsorbate Molecules, Total Energy: -65025.74181 -Cycle: 11600, 28 Adsorbate Molecules, Total Energy: -66656.89640 -Cycle: 11650, 27 Adsorbate Molecules, Total Energy: -62932.46169 -Cycle: 11700, 25 Adsorbate Molecules, Total Energy: -59082.41339 -Cycle: 11750, 20 Adsorbate Molecules, Total Energy: -48307.28996 -Cycle: 11800, 20 Adsorbate Molecules, Total Energy: -48394.61107 -Cycle: 11850, 18 Adsorbate Molecules, Total Energy: -44021.50377 -Cycle: 11900, 18 Adsorbate Molecules, Total Energy: -44600.62203 -Cycle: 11950, 20 Adsorbate Molecules, Total Energy: -49404.56744 -Cycle: 12000, 19 Adsorbate Molecules, Total Energy: -47028.76966 -Cycle: 12050, 17 Adsorbate Molecules, Total Energy: -42381.51865 -Cycle: 12100, 20 Adsorbate Molecules, Total Energy: -50349.80181 -Cycle: 12150, 20 Adsorbate Molecules, Total Energy: -51900.97996 -Cycle: 12200, 19 Adsorbate Molecules, Total Energy: -50322.44947 -Cycle: 12250, 22 Adsorbate Molecules, Total Energy: -57955.04497 -Cycle: 12300, 21 Adsorbate Molecules, Total Energy: -53376.82742 -Cycle: 12350, 18 Adsorbate Molecules, Total Energy: -46088.54645 -Cycle: 12400, 16 Adsorbate Molecules, Total Energy: -41714.65600 -Cycle: 12450, 15 Adsorbate Molecules, Total Energy: -39008.32403 -Cycle: 12500, 14 Adsorbate Molecules, Total Energy: -35451.57542 -Cycle: 12550, 14 Adsorbate Molecules, Total Energy: -36357.26079 -Cycle: 12600, 15 Adsorbate Molecules, Total Energy: -38134.46478 -Cycle: 12650, 16 Adsorbate Molecules, Total Energy: -41895.86997 -Cycle: 12700, 16 Adsorbate Molecules, Total Energy: -41567.77942 -Cycle: 12750, 16 Adsorbate Molecules, Total Energy: -41436.69941 -Cycle: 12800, 19 Adsorbate Molecules, Total Energy: -47945.09477 -Cycle: 12850, 19 Adsorbate Molecules, Total Energy: -48033.24967 -Cycle: 12900, 21 Adsorbate Molecules, Total Energy: -52659.82108 -Cycle: 12950, 18 Adsorbate Molecules, Total Energy: -45622.02399 -Cycle: 13000, 19 Adsorbate Molecules, Total Energy: -49159.51208 -Cycle: 13050, 19 Adsorbate Molecules, Total Energy: -48811.91440 -Cycle: 13100, 21 Adsorbate Molecules, Total Energy: -53499.68935 -Cycle: 13150, 20 Adsorbate Molecules, Total Energy: -52129.97897 -Cycle: 13200, 20 Adsorbate Molecules, Total Energy: -52249.18917 -Cycle: 13250, 22 Adsorbate Molecules, Total Energy: -57741.24583 -Cycle: 13300, 23 Adsorbate Molecules, Total Energy: -59282.16588 -Cycle: 13350, 19 Adsorbate Molecules, Total Energy: -49406.76101 -Cycle: 13400, 20 Adsorbate Molecules, Total Energy: -51479.60739 -Cycle: 13450, 19 Adsorbate Molecules, Total Energy: -51138.75347 -Cycle: 13500, 22 Adsorbate Molecules, Total Energy: -57534.67861 -Cycle: 13550, 23 Adsorbate Molecules, Total Energy: -59518.92983 -Cycle: 13600, 26 Adsorbate Molecules, Total Energy: -67352.94498 -Cycle: 13650, 27 Adsorbate Molecules, Total Energy: -70472.82731 -Cycle: 13700, 27 Adsorbate Molecules, Total Energy: -69114.76810 -Cycle: 13750, 28 Adsorbate Molecules, Total Energy: -70241.45661 -Cycle: 13800, 27 Adsorbate Molecules, Total Energy: -67354.71444 -Cycle: 13850, 26 Adsorbate Molecules, Total Energy: -65744.25250 -Cycle: 13900, 25 Adsorbate Molecules, Total Energy: -62180.28770 -Cycle: 13950, 26 Adsorbate Molecules, Total Energy: -65080.53428 -Cycle: 14000, 25 Adsorbate Molecules, Total Energy: -63952.14685 -Cycle: 14050, 23 Adsorbate Molecules, Total Energy: -60510.46317 -Cycle: 14100, 23 Adsorbate Molecules, Total Energy: -60483.35949 -Cycle: 14150, 23 Adsorbate Molecules, Total Energy: -58922.28332 -Cycle: 14200, 20 Adsorbate Molecules, Total Energy: -53478.12143 -Cycle: 14250, 20 Adsorbate Molecules, Total Energy: -52664.78911 -Cycle: 14300, 20 Adsorbate Molecules, Total Energy: -53819.39096 -Cycle: 14350, 21 Adsorbate Molecules, Total Energy: -56832.97918 -Cycle: 14400, 22 Adsorbate Molecules, Total Energy: -58840.72201 -Cycle: 14450, 24 Adsorbate Molecules, Total Energy: -63370.19035 -Cycle: 14500, 22 Adsorbate Molecules, Total Energy: -58204.68564 -Cycle: 14550, 22 Adsorbate Molecules, Total Energy: -57497.12955 -Cycle: 14600, 22 Adsorbate Molecules, Total Energy: -58103.34200 -Cycle: 14650, 24 Adsorbate Molecules, Total Energy: -61151.92113 -Cycle: 14700, 25 Adsorbate Molecules, Total Energy: -63282.00901 -Cycle: 14750, 24 Adsorbate Molecules, Total Energy: -59837.97822 -Cycle: 14800, 25 Adsorbate Molecules, Total Energy: -63694.18496 -Cycle: 14850, 23 Adsorbate Molecules, Total Energy: -57470.24666 -Cycle: 14900, 24 Adsorbate Molecules, Total Energy: -61271.43006 -Cycle: 14950, 22 Adsorbate Molecules, Total Energy: -55612.36683 -Cycle: 15000, 18 Adsorbate Molecules, Total Energy: -48397.12813 -Cycle: 15050, 17 Adsorbate Molecules, Total Energy: -46303.59625 -Cycle: 15100, 19 Adsorbate Molecules, Total Energy: -51069.66459 -Cycle: 15150, 20 Adsorbate Molecules, Total Energy: -52908.07088 -Cycle: 15200, 23 Adsorbate Molecules, Total Energy: -59340.26414 -Cycle: 15250, 28 Adsorbate Molecules, Total Energy: -71091.95217 -Cycle: 15300, 28 Adsorbate Molecules, Total Energy: -71504.53448 -Cycle: 15350, 26 Adsorbate Molecules, Total Energy: -65583.56360 -Cycle: 15400, 27 Adsorbate Molecules, Total Energy: -68880.32266 -Cycle: 15450, 27 Adsorbate Molecules, Total Energy: -68751.52132 -Cycle: 15500, 27 Adsorbate Molecules, Total Energy: -67517.13534 -Cycle: 15550, 29 Adsorbate Molecules, Total Energy: -70987.44161 -Cycle: 15600, 29 Adsorbate Molecules, Total Energy: -72764.89473 -Cycle: 15650, 27 Adsorbate Molecules, Total Energy: -67778.28623 -Cycle: 15700, 25 Adsorbate Molecules, Total Energy: -63348.39608 -Cycle: 15750, 23 Adsorbate Molecules, Total Energy: -59074.81279 -Cycle: 15800, 19 Adsorbate Molecules, Total Energy: -49591.49650 -Cycle: 15850, 18 Adsorbate Molecules, Total Energy: -47729.69889 -Cycle: 15900, 17 Adsorbate Molecules, Total Energy: -46647.56813 -Cycle: 15950, 16 Adsorbate Molecules, Total Energy: -43912.48117 -Cycle: 16000, 15 Adsorbate Molecules, Total Energy: -39626.73736 -Cycle: 16050, 17 Adsorbate Molecules, Total Energy: -43914.73103 -Cycle: 16100, 18 Adsorbate Molecules, Total Energy: -48302.82715 -Cycle: 16150, 20 Adsorbate Molecules, Total Energy: -53873.06419 -Cycle: 16200, 18 Adsorbate Molecules, Total Energy: -48795.79442 -Cycle: 16250, 17 Adsorbate Molecules, Total Energy: -47052.69751 -Cycle: 16300, 18 Adsorbate Molecules, Total Energy: -48237.61267 -Cycle: 16350, 20 Adsorbate Molecules, Total Energy: -52423.89932 -Cycle: 16400, 20 Adsorbate Molecules, Total Energy: -52581.71094 -Cycle: 16450, 19 Adsorbate Molecules, Total Energy: -49506.33243 -Cycle: 16500, 18 Adsorbate Molecules, Total Energy: -46696.81056 -Cycle: 16550, 19 Adsorbate Molecules, Total Energy: -48566.31495 -Cycle: 16600, 18 Adsorbate Molecules, Total Energy: -48561.72851 -Cycle: 16650, 18 Adsorbate Molecules, Total Energy: -47312.09436 -Cycle: 16700, 17 Adsorbate Molecules, Total Energy: -45555.15765 -Cycle: 16750, 18 Adsorbate Molecules, Total Energy: -47846.19650 -Cycle: 16800, 20 Adsorbate Molecules, Total Energy: -51213.85630 -Cycle: 16850, 23 Adsorbate Molecules, Total Energy: -60217.89967 -Cycle: 16900, 24 Adsorbate Molecules, Total Energy: -62215.96733 -Cycle: 16950, 24 Adsorbate Molecules, Total Energy: -60968.76168 -Cycle: 17000, 24 Adsorbate Molecules, Total Energy: -61407.64463 -Cycle: 17050, 24 Adsorbate Molecules, Total Energy: -63648.14382 -Cycle: 17100, 24 Adsorbate Molecules, Total Energy: -62505.96588 -Cycle: 17150, 25 Adsorbate Molecules, Total Energy: -62861.03703 -Cycle: 17200, 24 Adsorbate Molecules, Total Energy: -61391.30357 -Cycle: 17250, 23 Adsorbate Molecules, Total Energy: -59915.00983 -Cycle: 17300, 25 Adsorbate Molecules, Total Energy: -65366.25529 -Cycle: 17350, 24 Adsorbate Molecules, Total Energy: -62397.40632 -Cycle: 17400, 23 Adsorbate Molecules, Total Energy: -59196.06940 -Cycle: 17450, 21 Adsorbate Molecules, Total Energy: -54032.73666 -Cycle: 17500, 20 Adsorbate Molecules, Total Energy: -50794.16362 -Cycle: 17550, 19 Adsorbate Molecules, Total Energy: -47275.77319 -Cycle: 17600, 22 Adsorbate Molecules, Total Energy: -56029.38352 -Cycle: 17650, 22 Adsorbate Molecules, Total Energy: -57583.09293 -Cycle: 17700, 21 Adsorbate Molecules, Total Energy: -54842.24076 -Cycle: 17750, 22 Adsorbate Molecules, Total Energy: -56699.42947 -Cycle: 17800, 21 Adsorbate Molecules, Total Energy: -55066.24264 -Cycle: 17850, 21 Adsorbate Molecules, Total Energy: -55138.19444 -Cycle: 17900, 21 Adsorbate Molecules, Total Energy: -56342.30994 -Cycle: 17950, 21 Adsorbate Molecules, Total Energy: -55975.51799 -Cycle: 18000, 20 Adsorbate Molecules, Total Energy: -53003.47997 -Cycle: 18050, 20 Adsorbate Molecules, Total Energy: -50954.13703 -Cycle: 18100, 19 Adsorbate Molecules, Total Energy: -49776.43989 -Cycle: 18150, 21 Adsorbate Molecules, Total Energy: -54651.28888 -Cycle: 18200, 20 Adsorbate Molecules, Total Energy: -52514.05184 -Cycle: 18250, 22 Adsorbate Molecules, Total Energy: -55315.94342 -Cycle: 18300, 21 Adsorbate Molecules, Total Energy: -53335.53122 -Cycle: 18350, 22 Adsorbate Molecules, Total Energy: -55325.57550 -Cycle: 18400, 19 Adsorbate Molecules, Total Energy: -48876.63738 -Cycle: 18450, 22 Adsorbate Molecules, Total Energy: -56123.99940 -Cycle: 18500, 26 Adsorbate Molecules, Total Energy: -65035.73781 -Cycle: 18550, 25 Adsorbate Molecules, Total Energy: -63641.96655 -Cycle: 18600, 25 Adsorbate Molecules, Total Energy: -63724.67351 -Cycle: 18650, 24 Adsorbate Molecules, Total Energy: -59668.61049 -Cycle: 18700, 23 Adsorbate Molecules, Total Energy: -58554.21699 -Cycle: 18750, 22 Adsorbate Molecules, Total Energy: -57180.00912 -Cycle: 18800, 21 Adsorbate Molecules, Total Energy: -55907.64317 -Cycle: 18850, 23 Adsorbate Molecules, Total Energy: -60126.37190 -Cycle: 18900, 22 Adsorbate Molecules, Total Energy: -56553.41784 -Cycle: 18950, 19 Adsorbate Molecules, Total Energy: -49756.25379 -Cycle: 19000, 18 Adsorbate Molecules, Total Energy: -45741.67110 -Cycle: 19050, 21 Adsorbate Molecules, Total Energy: -52035.79130 -Cycle: 19100, 23 Adsorbate Molecules, Total Energy: -57429.15943 -Cycle: 19150, 19 Adsorbate Molecules, Total Energy: -47509.95698 -Cycle: 19200, 20 Adsorbate Molecules, Total Energy: -50321.06643 -Cycle: 19250, 21 Adsorbate Molecules, Total Energy: -54284.86998 -Cycle: 19300, 22 Adsorbate Molecules, Total Energy: -55185.70007 -Cycle: 19350, 20 Adsorbate Molecules, Total Energy: -51042.51455 -Cycle: 19400, 20 Adsorbate Molecules, Total Energy: -51617.28889 -Cycle: 19450, 19 Adsorbate Molecules, Total Energy: -48868.47047 -Cycle: 19500, 18 Adsorbate Molecules, Total Energy: -46164.35689 -Cycle: 19550, 19 Adsorbate Molecules, Total Energy: -48476.68962 -Cycle: 19600, 20 Adsorbate Molecules, Total Energy: -51619.63351 -Cycle: 19650, 21 Adsorbate Molecules, Total Energy: -55101.29428 -Cycle: 19700, 24 Adsorbate Molecules, Total Energy: -62801.05219 -Cycle: 19750, 24 Adsorbate Molecules, Total Energy: -63428.10685 -Cycle: 19800, 23 Adsorbate Molecules, Total Energy: -62075.07821 -Cycle: 19850, 24 Adsorbate Molecules, Total Energy: -64488.82196 -Cycle: 19900, 24 Adsorbate Molecules, Total Energy: -63909.99331 -Cycle: 19950, 23 Adsorbate Molecules, Total Energy: -62784.10507 -Cycle: 20000, 23 Adsorbate Molecules, Total Energy: -63320.96185 -Cycle: 20050, 22 Adsorbate Molecules, Total Energy: -59716.55816 -Cycle: 20100, 22 Adsorbate Molecules, Total Energy: -59529.86913 -Cycle: 20150, 22 Adsorbate Molecules, Total Energy: -60471.97125 -Cycle: 20200, 21 Adsorbate Molecules, Total Energy: -58006.42694 -Cycle: 20250, 21 Adsorbate Molecules, Total Energy: -57227.37144 -Cycle: 20300, 21 Adsorbate Molecules, Total Energy: -57204.84116 -Cycle: 20350, 21 Adsorbate Molecules, Total Energy: -57096.83460 -Cycle: 20400, 20 Adsorbate Molecules, Total Energy: -55018.63858 -Cycle: 20450, 20 Adsorbate Molecules, Total Energy: -54361.34226 -Cycle: 20500, 22 Adsorbate Molecules, Total Energy: -57642.77648 -Cycle: 20550, 20 Adsorbate Molecules, Total Energy: -53205.73735 -Cycle: 20600, 18 Adsorbate Molecules, Total Energy: -48487.45752 -Cycle: 20650, 18 Adsorbate Molecules, Total Energy: -47775.92723 -Cycle: 20700, 19 Adsorbate Molecules, Total Energy: -48447.19735 -Cycle: 20750, 16 Adsorbate Molecules, Total Energy: -41155.54289 -Cycle: 20800, 19 Adsorbate Molecules, Total Energy: -45662.46212 -Cycle: 20850, 21 Adsorbate Molecules, Total Energy: -49625.95222 -Cycle: 20900, 19 Adsorbate Molecules, Total Energy: -46019.32382 -Cycle: 20950, 19 Adsorbate Molecules, Total Energy: -47065.55716 -Cycle: 21000, 19 Adsorbate Molecules, Total Energy: -48346.90114 -Cycle: 21050, 21 Adsorbate Molecules, Total Energy: -52467.38795 -Cycle: 21100, 20 Adsorbate Molecules, Total Energy: -50872.81029 -Cycle: 21150, 17 Adsorbate Molecules, Total Energy: -45693.59079 -Cycle: 21200, 16 Adsorbate Molecules, Total Energy: -41275.42905 -Cycle: 21250, 17 Adsorbate Molecules, Total Energy: -43046.63714 -Cycle: 21300, 16 Adsorbate Molecules, Total Energy: -42223.89734 -Cycle: 21350, 16 Adsorbate Molecules, Total Energy: -41127.39688 -Cycle: 21400, 19 Adsorbate Molecules, Total Energy: -48504.12109 -Cycle: 21450, 17 Adsorbate Molecules, Total Energy: -43688.26425 -Cycle: 21500, 19 Adsorbate Molecules, Total Energy: -49791.36854 -Cycle: 21550, 20 Adsorbate Molecules, Total Energy: -52747.38779 -Cycle: 21600, 19 Adsorbate Molecules, Total Energy: -49947.54912 -Cycle: 21650, 21 Adsorbate Molecules, Total Energy: -54353.18812 -Cycle: 21700, 20 Adsorbate Molecules, Total Energy: -52333.65864 -Cycle: 21750, 20 Adsorbate Molecules, Total Energy: -52667.91986 -Cycle: 21800, 22 Adsorbate Molecules, Total Energy: -57778.60498 -Cycle: 21850, 23 Adsorbate Molecules, Total Energy: -60888.79771 -Cycle: 21900, 22 Adsorbate Molecules, Total Energy: -59171.45018 -Cycle: 21950, 19 Adsorbate Molecules, Total Energy: -50592.23151 -Cycle: 22000, 20 Adsorbate Molecules, Total Energy: -55024.17435 -Cycle: 22050, 24 Adsorbate Molecules, Total Energy: -63867.00052 -Cycle: 22100, 23 Adsorbate Molecules, Total Energy: -61346.47378 -Cycle: 22150, 22 Adsorbate Molecules, Total Energy: -56922.97575 -Cycle: 22200, 22 Adsorbate Molecules, Total Energy: -56219.97594 -Cycle: 22250, 21 Adsorbate Molecules, Total Energy: -52984.46311 -Cycle: 22300, 19 Adsorbate Molecules, Total Energy: -48397.97588 -Cycle: 22350, 20 Adsorbate Molecules, Total Energy: -51184.80089 -Cycle: 22400, 24 Adsorbate Molecules, Total Energy: -61750.74560 -Cycle: 22450, 24 Adsorbate Molecules, Total Energy: -61975.43137 -Cycle: 22500, 21 Adsorbate Molecules, Total Energy: -54456.31601 -Cycle: 22550, 21 Adsorbate Molecules, Total Energy: -54866.76302 -Cycle: 22600, 20 Adsorbate Molecules, Total Energy: -52822.21133 -Cycle: 22650, 21 Adsorbate Molecules, Total Energy: -53273.20948 -Cycle: 22700, 21 Adsorbate Molecules, Total Energy: -54855.96442 -Cycle: 22750, 22 Adsorbate Molecules, Total Energy: -57942.64694 -Cycle: 22800, 20 Adsorbate Molecules, Total Energy: -50917.82943 -Cycle: 22850, 22 Adsorbate Molecules, Total Energy: -56459.10040 -Cycle: 22900, 22 Adsorbate Molecules, Total Energy: -56729.59330 -Cycle: 22950, 26 Adsorbate Molecules, Total Energy: -66570.98561 -Cycle: 23000, 23 Adsorbate Molecules, Total Energy: -59551.35428 -Cycle: 23050, 23 Adsorbate Molecules, Total Energy: -60522.21060 -Cycle: 23100, 19 Adsorbate Molecules, Total Energy: -51020.22476 -Cycle: 23150, 17 Adsorbate Molecules, Total Energy: -46460.67116 -Cycle: 23200, 20 Adsorbate Molecules, Total Energy: -51092.87556 -Cycle: 23250, 20 Adsorbate Molecules, Total Energy: -50546.47293 -Cycle: 23300, 23 Adsorbate Molecules, Total Energy: -57851.74738 -Cycle: 23350, 25 Adsorbate Molecules, Total Energy: -63225.29723 -Cycle: 23400, 24 Adsorbate Molecules, Total Energy: -61877.44898 -Cycle: 23450, 26 Adsorbate Molecules, Total Energy: -64874.38963 -Cycle: 23500, 22 Adsorbate Molecules, Total Energy: -56484.42722 -Cycle: 23550, 20 Adsorbate Molecules, Total Energy: -50095.83699 -Cycle: 23600, 19 Adsorbate Molecules, Total Energy: -47651.11967 -Cycle: 23650, 17 Adsorbate Molecules, Total Energy: -42870.48316 -Cycle: 23700, 16 Adsorbate Molecules, Total Energy: -41225.32690 -Cycle: 23750, 16 Adsorbate Molecules, Total Energy: -40410.34729 -Cycle: 23800, 14 Adsorbate Molecules, Total Energy: -35743.04583 -Cycle: 23850, 13 Adsorbate Molecules, Total Energy: -32568.39918 -Cycle: 23900, 9 Adsorbate Molecules, Total Energy: -22777.08032 -Cycle: 23950, 13 Adsorbate Molecules, Total Energy: -30694.85608 -Cycle: 24000, 12 Adsorbate Molecules, Total Energy: -28707.71208 -Cycle: 24050, 13 Adsorbate Molecules, Total Energy: -32596.58225 -Cycle: 24100, 17 Adsorbate Molecules, Total Energy: -41919.92976 -Cycle: 24150, 15 Adsorbate Molecules, Total Energy: -37142.07268 -Cycle: 24200, 14 Adsorbate Molecules, Total Energy: -34964.53702 -Cycle: 24250, 16 Adsorbate Molecules, Total Energy: -39044.91666 -Cycle: 24300, 16 Adsorbate Molecules, Total Energy: -39221.33918 -Cycle: 24350, 16 Adsorbate Molecules, Total Energy: -38645.98763 -Cycle: 24400, 18 Adsorbate Molecules, Total Energy: -42982.51457 -Cycle: 24450, 16 Adsorbate Molecules, Total Energy: -39593.19059 -Cycle: 24500, 14 Adsorbate Molecules, Total Energy: -34829.62983 -Cycle: 24550, 14 Adsorbate Molecules, Total Energy: -35284.07939 -Cycle: 24600, 14 Adsorbate Molecules, Total Energy: -33860.17368 -Cycle: 24650, 14 Adsorbate Molecules, Total Energy: -34171.82627 -Cycle: 24700, 13 Adsorbate Molecules, Total Energy: -32108.56075 -Cycle: 24750, 11 Adsorbate Molecules, Total Energy: -26288.97158 -Cycle: 24800, 13 Adsorbate Molecules, Total Energy: -31283.95993 -Cycle: 24850, 15 Adsorbate Molecules, Total Energy: -34987.52120 -Cycle: 24900, 15 Adsorbate Molecules, Total Energy: -34185.11223 -Cycle: 24950, 15 Adsorbate Molecules, Total Energy: -35012.97877 -Cycle: 25000, 15 Adsorbate Molecules, Total Energy: -36456.75552 -Cycle: 25050, 13 Adsorbate Molecules, Total Energy: -33685.54509 -Cycle: 25100, 12 Adsorbate Molecules, Total Energy: -31612.06157 -Cycle: 25150, 15 Adsorbate Molecules, Total Energy: -37697.72418 -Cycle: 25200, 16 Adsorbate Molecules, Total Energy: -39356.56806 -Cycle: 25250, 17 Adsorbate Molecules, Total Energy: -41767.88350 -Cycle: 25300, 17 Adsorbate Molecules, Total Energy: -42009.73114 -Cycle: 25350, 17 Adsorbate Molecules, Total Energy: -42597.94691 -Cycle: 25400, 17 Adsorbate Molecules, Total Energy: -41583.90799 -Cycle: 25450, 16 Adsorbate Molecules, Total Energy: -39362.94914 -Cycle: 25500, 18 Adsorbate Molecules, Total Energy: -45414.76337 -Cycle: 25550, 19 Adsorbate Molecules, Total Energy: -48389.11275 -Cycle: 25600, 20 Adsorbate Molecules, Total Energy: -51933.23093 -Cycle: 25650, 20 Adsorbate Molecules, Total Energy: -51201.01734 -Cycle: 25700, 23 Adsorbate Molecules, Total Energy: -58165.09108 -Cycle: 25750, 21 Adsorbate Molecules, Total Energy: -52128.35175 -Cycle: 25800, 21 Adsorbate Molecules, Total Energy: -51030.16825 -Cycle: 25850, 20 Adsorbate Molecules, Total Energy: -50382.98305 -Cycle: 25900, 21 Adsorbate Molecules, Total Energy: -52093.02490 -Cycle: 25950, 20 Adsorbate Molecules, Total Energy: -49712.47741 -Cycle: 26000, 22 Adsorbate Molecules, Total Energy: -53961.75474 -Cycle: 26050, 24 Adsorbate Molecules, Total Energy: -56741.56818 -Cycle: 26100, 22 Adsorbate Molecules, Total Energy: -52988.13671 -Cycle: 26150, 25 Adsorbate Molecules, Total Energy: -59749.06433 -Cycle: 26200, 22 Adsorbate Molecules, Total Energy: -51721.00834 -Cycle: 26250, 18 Adsorbate Molecules, Total Energy: -44992.08108 -Cycle: 26300, 20 Adsorbate Molecules, Total Energy: -48089.28819 -Cycle: 26350, 17 Adsorbate Molecules, Total Energy: -42157.47579 -Cycle: 26400, 17 Adsorbate Molecules, Total Energy: -41636.14924 -Cycle: 26450, 21 Adsorbate Molecules, Total Energy: -50926.82707 -Cycle: 26500, 23 Adsorbate Molecules, Total Energy: -54382.44479 -Cycle: 26550, 23 Adsorbate Molecules, Total Energy: -55861.70599 -Cycle: 26600, 24 Adsorbate Molecules, Total Energy: -58453.11394 -Cycle: 26650, 23 Adsorbate Molecules, Total Energy: -60001.67849 -Cycle: 26700, 22 Adsorbate Molecules, Total Energy: -56183.45120 -Cycle: 26750, 22 Adsorbate Molecules, Total Energy: -54602.16662 -Cycle: 26800, 21 Adsorbate Molecules, Total Energy: -52536.09014 -Cycle: 26850, 17 Adsorbate Molecules, Total Energy: -44191.68618 -Cycle: 26900, 18 Adsorbate Molecules, Total Energy: -46485.55167 -Cycle: 26950, 17 Adsorbate Molecules, Total Energy: -45522.03858 -Cycle: 27000, 17 Adsorbate Molecules, Total Energy: -45912.36437 -Cycle: 27050, 15 Adsorbate Molecules, Total Energy: -40199.77147 -Cycle: 27100, 19 Adsorbate Molecules, Total Energy: -48030.15614 -Cycle: 27150, 18 Adsorbate Molecules, Total Energy: -45291.77319 -Cycle: 27200, 21 Adsorbate Molecules, Total Energy: -51744.74971 -Cycle: 27250, 21 Adsorbate Molecules, Total Energy: -51213.83619 -Cycle: 27300, 20 Adsorbate Molecules, Total Energy: -49281.15393 -Cycle: 27350, 20 Adsorbate Molecules, Total Energy: -49139.36061 -Cycle: 27400, 20 Adsorbate Molecules, Total Energy: -48747.95764 -Cycle: 27450, 16 Adsorbate Molecules, Total Energy: -39821.74343 -Cycle: 27500, 18 Adsorbate Molecules, Total Energy: -42352.71984 -Cycle: 27550, 17 Adsorbate Molecules, Total Energy: -39714.71944 -Cycle: 27600, 17 Adsorbate Molecules, Total Energy: -42681.03931 -Cycle: 27650, 16 Adsorbate Molecules, Total Energy: -40920.94426 -Cycle: 27700, 15 Adsorbate Molecules, Total Energy: -38748.13367 -Cycle: 27750, 17 Adsorbate Molecules, Total Energy: -41476.70518 -Cycle: 27800, 20 Adsorbate Molecules, Total Energy: -48430.93530 -Cycle: 27850, 22 Adsorbate Molecules, Total Energy: -54010.82661 -Cycle: 27900, 20 Adsorbate Molecules, Total Energy: -49349.66924 -Cycle: 27950, 20 Adsorbate Molecules, Total Energy: -49812.07574 -Cycle: 28000, 18 Adsorbate Molecules, Total Energy: -46322.59977 -Cycle: 28050, 20 Adsorbate Molecules, Total Energy: -50234.78810 -Cycle: 28100, 21 Adsorbate Molecules, Total Energy: -52343.73449 -Cycle: 28150, 19 Adsorbate Molecules, Total Energy: -47971.54624 -Cycle: 28200, 19 Adsorbate Molecules, Total Energy: -47631.12293 -Cycle: 28250, 20 Adsorbate Molecules, Total Energy: -48411.26227 -Cycle: 28300, 20 Adsorbate Molecules, Total Energy: -47206.82269 -Cycle: 28350, 20 Adsorbate Molecules, Total Energy: -49154.61841 -Cycle: 28400, 23 Adsorbate Molecules, Total Energy: -55401.99717 -Cycle: 28450, 26 Adsorbate Molecules, Total Energy: -63324.85844 -Cycle: 28500, 24 Adsorbate Molecules, Total Energy: -60170.92323 -Cycle: 28550, 23 Adsorbate Molecules, Total Energy: -57283.52001 -Cycle: 28600, 22 Adsorbate Molecules, Total Energy: -56596.71677 -Cycle: 28650, 25 Adsorbate Molecules, Total Energy: -62505.52882 -Cycle: 28700, 26 Adsorbate Molecules, Total Energy: -64391.39864 -Cycle: 28750, 27 Adsorbate Molecules, Total Energy: -68626.06189 -Cycle: 28800, 25 Adsorbate Molecules, Total Energy: -62748.77858 -Cycle: 28850, 23 Adsorbate Molecules, Total Energy: -59532.71348 -Cycle: 28900, 22 Adsorbate Molecules, Total Energy: -56090.43251 -Cycle: 28950, 22 Adsorbate Molecules, Total Energy: -56462.67164 -Cycle: 29000, 21 Adsorbate Molecules, Total Energy: -54031.38628 -Cycle: 29050, 21 Adsorbate Molecules, Total Energy: -52205.28521 -Cycle: 29100, 20 Adsorbate Molecules, Total Energy: -51121.13820 -Cycle: 29150, 18 Adsorbate Molecules, Total Energy: -47118.83135 -Cycle: 29200, 18 Adsorbate Molecules, Total Energy: -46827.48664 -Cycle: 29250, 21 Adsorbate Molecules, Total Energy: -52378.55315 -Cycle: 29300, 19 Adsorbate Molecules, Total Energy: -48246.56350 -Cycle: 29350, 18 Adsorbate Molecules, Total Energy: -45042.26068 -Cycle: 29400, 18 Adsorbate Molecules, Total Energy: -45433.94272 -Cycle: 29450, 19 Adsorbate Molecules, Total Energy: -48973.39694 -Cycle: 29500, 16 Adsorbate Molecules, Total Energy: -40550.34101 -Cycle: 29550, 15 Adsorbate Molecules, Total Energy: -37214.37333 -Cycle: 29600, 15 Adsorbate Molecules, Total Energy: -36895.71703 -Cycle: 29650, 13 Adsorbate Molecules, Total Energy: -33018.47006 -Cycle: 29700, 14 Adsorbate Molecules, Total Energy: -35245.24201 -Cycle: 29750, 14 Adsorbate Molecules, Total Energy: -36141.17110 -Cycle: 29800, 17 Adsorbate Molecules, Total Energy: -41982.80091 -Cycle: 29850, 18 Adsorbate Molecules, Total Energy: -44479.67930 -Cycle: 29900, 18 Adsorbate Molecules, Total Energy: -45788.79167 -Cycle: 29950, 18 Adsorbate Molecules, Total Energy: -47453.12888 -Cycle: 30000, 19 Adsorbate Molecules, Total Energy: -50503.66043 -Cycle: 30050, 20 Adsorbate Molecules, Total Energy: -51218.62603 -Cycle: 30100, 19 Adsorbate Molecules, Total Energy: -49364.62583 -Cycle: 30150, 19 Adsorbate Molecules, Total Energy: -48000.43086 -Cycle: 30200, 16 Adsorbate Molecules, Total Energy: -41346.24610 -Cycle: 30250, 14 Adsorbate Molecules, Total Energy: -38173.64316 -Cycle: 30300, 17 Adsorbate Molecules, Total Energy: -44199.05796 -Cycle: 30350, 16 Adsorbate Molecules, Total Energy: -40086.87870 -Cycle: 30400, 15 Adsorbate Molecules, Total Energy: -37408.49076 -Cycle: 30450, 15 Adsorbate Molecules, Total Energy: -38059.63716 -Cycle: 30500, 16 Adsorbate Molecules, Total Energy: -40796.56128 -Cycle: 30550, 17 Adsorbate Molecules, Total Energy: -42076.76780 -Cycle: 30600, 18 Adsorbate Molecules, Total Energy: -43835.39201 -Cycle: 30650, 19 Adsorbate Molecules, Total Energy: -47191.01649 -Cycle: 30700, 19 Adsorbate Molecules, Total Energy: -47285.96551 -Cycle: 30750, 19 Adsorbate Molecules, Total Energy: -47543.23645 -Cycle: 30800, 19 Adsorbate Molecules, Total Energy: -46597.85180 -Cycle: 30850, 20 Adsorbate Molecules, Total Energy: -49700.97245 -Cycle: 30900, 23 Adsorbate Molecules, Total Energy: -55362.70342 -Cycle: 30950, 21 Adsorbate Molecules, Total Energy: -50733.90326 -Cycle: 31000, 22 Adsorbate Molecules, Total Energy: -53740.20038 -Cycle: 31050, 25 Adsorbate Molecules, Total Energy: -61944.36253 -Cycle: 31100, 24 Adsorbate Molecules, Total Energy: -59582.23672 -Cycle: 31150, 25 Adsorbate Molecules, Total Energy: -62736.08813 -Cycle: 31200, 25 Adsorbate Molecules, Total Energy: -63514.74954 -Cycle: 31250, 27 Adsorbate Molecules, Total Energy: -68873.91634 -Cycle: 31300, 26 Adsorbate Molecules, Total Energy: -66400.15766 -Cycle: 31350, 24 Adsorbate Molecules, Total Energy: -61915.49052 -Cycle: 31400, 21 Adsorbate Molecules, Total Energy: -55536.88708 -Cycle: 31450, 20 Adsorbate Molecules, Total Energy: -52494.50310 -Cycle: 31500, 20 Adsorbate Molecules, Total Energy: -52666.88663 -Cycle: 31550, 22 Adsorbate Molecules, Total Energy: -58269.71344 -Cycle: 31600, 22 Adsorbate Molecules, Total Energy: -58868.84379 -Cycle: 31650, 25 Adsorbate Molecules, Total Energy: -67295.71326 -Cycle: 31700, 25 Adsorbate Molecules, Total Energy: -66554.15764 -Cycle: 31750, 29 Adsorbate Molecules, Total Energy: -75819.35564 -Cycle: 31800, 29 Adsorbate Molecules, Total Energy: -75407.06911 -Cycle: 31850, 29 Adsorbate Molecules, Total Energy: -75074.83403 -Cycle: 31900, 29 Adsorbate Molecules, Total Energy: -75397.21926 -Cycle: 31950, 28 Adsorbate Molecules, Total Energy: -72993.91765 -Cycle: 32000, 25 Adsorbate Molecules, Total Energy: -66883.00465 -Cycle: 32050, 26 Adsorbate Molecules, Total Energy: -67131.72704 -Cycle: 32100, 28 Adsorbate Molecules, Total Energy: -71743.65790 -Cycle: 32150, 24 Adsorbate Molecules, Total Energy: -63322.61136 -Cycle: 32200, 24 Adsorbate Molecules, Total Energy: -63927.84302 -Cycle: 32250, 23 Adsorbate Molecules, Total Energy: -61183.63167 -Cycle: 32300, 27 Adsorbate Molecules, Total Energy: -70451.26804 -Cycle: 32350, 28 Adsorbate Molecules, Total Energy: -72379.17448 -Cycle: 32400, 28 Adsorbate Molecules, Total Energy: -71040.22160 -Cycle: 32450, 32 Adsorbate Molecules, Total Energy: -79023.25011 -Cycle: 32500, 30 Adsorbate Molecules, Total Energy: -73665.74126 -Cycle: 32550, 29 Adsorbate Molecules, Total Energy: -72023.05441 -Cycle: 32600, 29 Adsorbate Molecules, Total Energy: -72953.67202 -Cycle: 32650, 25 Adsorbate Molecules, Total Energy: -64435.16641 -Cycle: 32700, 27 Adsorbate Molecules, Total Energy: -67909.75916 -Cycle: 32750, 30 Adsorbate Molecules, Total Energy: -73930.10150 -Cycle: 32800, 27 Adsorbate Molecules, Total Energy: -67136.48636 -Cycle: 32850, 27 Adsorbate Molecules, Total Energy: -68206.10687 -Cycle: 32900, 25 Adsorbate Molecules, Total Energy: -62434.94176 -Cycle: 32950, 26 Adsorbate Molecules, Total Energy: -63452.88671 -Cycle: 33000, 23 Adsorbate Molecules, Total Energy: -58123.02996 -Cycle: 33050, 22 Adsorbate Molecules, Total Energy: -52442.54246 -Cycle: 33100, 22 Adsorbate Molecules, Total Energy: -51676.91791 -Cycle: 33150, 23 Adsorbate Molecules, Total Energy: -56294.71922 -Cycle: 33200, 22 Adsorbate Molecules, Total Energy: -55231.09986 -Cycle: 33250, 22 Adsorbate Molecules, Total Energy: -54642.64769 -Cycle: 33300, 22 Adsorbate Molecules, Total Energy: -54558.81416 -Cycle: 33350, 21 Adsorbate Molecules, Total Energy: -53573.84501 -Cycle: 33400, 23 Adsorbate Molecules, Total Energy: -57787.51136 -Cycle: 33450, 22 Adsorbate Molecules, Total Energy: -54249.83199 -Cycle: 33500, 23 Adsorbate Molecules, Total Energy: -56151.19055 -Cycle: 33550, 23 Adsorbate Molecules, Total Energy: -56397.74476 -Cycle: 33600, 21 Adsorbate Molecules, Total Energy: -52212.20639 -Cycle: 33650, 20 Adsorbate Molecules, Total Energy: -49239.10472 -Cycle: 33700, 21 Adsorbate Molecules, Total Energy: -51653.29615 -Cycle: 33750, 16 Adsorbate Molecules, Total Energy: -41079.67564 -Cycle: 33800, 15 Adsorbate Molecules, Total Energy: -38839.74686 -Cycle: 33850, 18 Adsorbate Molecules, Total Energy: -45882.26537 -Cycle: 33900, 19 Adsorbate Molecules, Total Energy: -48956.89400 -Cycle: 33950, 19 Adsorbate Molecules, Total Energy: -49806.50866 -Cycle: 34000, 21 Adsorbate Molecules, Total Energy: -54901.70190 -Cycle: 34050, 20 Adsorbate Molecules, Total Energy: -53166.51212 -Cycle: 34100, 20 Adsorbate Molecules, Total Energy: -53511.51389 -Cycle: 34150, 20 Adsorbate Molecules, Total Energy: -53174.17338 -Cycle: 34200, 23 Adsorbate Molecules, Total Energy: -58564.33038 -Cycle: 34250, 20 Adsorbate Molecules, Total Energy: -51103.89769 -Cycle: 34300, 20 Adsorbate Molecules, Total Energy: -50165.54342 -Cycle: 34350, 19 Adsorbate Molecules, Total Energy: -48179.41798 -Cycle: 34400, 19 Adsorbate Molecules, Total Energy: -47307.45000 -Cycle: 34450, 16 Adsorbate Molecules, Total Energy: -40635.02573 -Cycle: 34500, 18 Adsorbate Molecules, Total Energy: -45270.53398 -Cycle: 34550, 20 Adsorbate Molecules, Total Energy: -50579.14924 -Cycle: 34600, 22 Adsorbate Molecules, Total Energy: -54815.57977 -Cycle: 34650, 24 Adsorbate Molecules, Total Energy: -59893.68095 -Cycle: 34700, 22 Adsorbate Molecules, Total Energy: -53356.92966 -Cycle: 34750, 21 Adsorbate Molecules, Total Energy: -51402.27126 -Cycle: 34800, 21 Adsorbate Molecules, Total Energy: -52402.36112 -Cycle: 34850, 18 Adsorbate Molecules, Total Energy: -44643.78386 -Cycle: 34900, 17 Adsorbate Molecules, Total Energy: -42934.58430 -Cycle: 34950, 19 Adsorbate Molecules, Total Energy: -47987.90752 -Cycle: 35000, 19 Adsorbate Molecules, Total Energy: -48681.99193 -Cycle: 35050, 19 Adsorbate Molecules, Total Energy: -47902.19737 -Cycle: 35100, 18 Adsorbate Molecules, Total Energy: -45953.58512 -Cycle: 35150, 18 Adsorbate Molecules, Total Energy: -44104.52705 -Cycle: 35200, 13 Adsorbate Molecules, Total Energy: -33395.49323 -Cycle: 35250, 11 Adsorbate Molecules, Total Energy: -28208.21359 -Cycle: 35300, 10 Adsorbate Molecules, Total Energy: -26452.09748 -Cycle: 35350, 10 Adsorbate Molecules, Total Energy: -26871.22475 -Cycle: 35400, 12 Adsorbate Molecules, Total Energy: -31585.52343 -Cycle: 35450, 12 Adsorbate Molecules, Total Energy: -30942.95562 -Cycle: 35500, 12 Adsorbate Molecules, Total Energy: -31444.28460 -Cycle: 35550, 10 Adsorbate Molecules, Total Energy: -25128.26551 -Cycle: 35600, 10 Adsorbate Molecules, Total Energy: -25314.53749 -Cycle: 35650, 9 Adsorbate Molecules, Total Energy: -22796.39329 -Cycle: 35700, 11 Adsorbate Molecules, Total Energy: -24786.91860 -Cycle: 35750, 18 Adsorbate Molecules, Total Energy: -43081.97252 -Cycle: 35800, 15 Adsorbate Molecules, Total Energy: -36960.68067 -Cycle: 35850, 13 Adsorbate Molecules, Total Energy: -32248.91322 -Cycle: 35900, 11 Adsorbate Molecules, Total Energy: -27732.82373 -Cycle: 35950, 10 Adsorbate Molecules, Total Energy: -23915.73485 -Cycle: 36000, 8 Adsorbate Molecules, Total Energy: -18895.78742 -Cycle: 36050, 10 Adsorbate Molecules, Total Energy: -22765.26078 -Cycle: 36100, 9 Adsorbate Molecules, Total Energy: -20167.30697 -Cycle: 36150, 10 Adsorbate Molecules, Total Energy: -24166.36929 -Cycle: 36200, 9 Adsorbate Molecules, Total Energy: -22473.82279 -Cycle: 36250, 12 Adsorbate Molecules, Total Energy: -29579.58819 -Cycle: 36300, 13 Adsorbate Molecules, Total Energy: -32213.54481 -Cycle: 36350, 16 Adsorbate Molecules, Total Energy: -38568.71414 -Cycle: 36400, 17 Adsorbate Molecules, Total Energy: -41269.28465 -Cycle: 36450, 18 Adsorbate Molecules, Total Energy: -44705.20345 -Cycle: 36500, 18 Adsorbate Molecules, Total Energy: -43635.44762 -Cycle: 36550, 20 Adsorbate Molecules, Total Energy: -49149.23578 -Cycle: 36600, 18 Adsorbate Molecules, Total Energy: -43426.41939 -Cycle: 36650, 18 Adsorbate Molecules, Total Energy: -41337.69922 -Cycle: 36700, 15 Adsorbate Molecules, Total Energy: -35891.37535 -Cycle: 36750, 14 Adsorbate Molecules, Total Energy: -32210.95154 -Cycle: 36800, 15 Adsorbate Molecules, Total Energy: -34859.89333 -Cycle: 36850, 16 Adsorbate Molecules, Total Energy: -37679.84284 -Cycle: 36900, 17 Adsorbate Molecules, Total Energy: -38750.58701 -Cycle: 36950, 16 Adsorbate Molecules, Total Energy: -36567.09820 -Cycle: 37000, 17 Adsorbate Molecules, Total Energy: -37639.18441 -Cycle: 37050, 12 Adsorbate Molecules, Total Energy: -25861.74498 -Cycle: 37100, 10 Adsorbate Molecules, Total Energy: -23310.36542 -Cycle: 37150, 9 Adsorbate Molecules, Total Energy: -22596.46109 -Cycle: 37200, 10 Adsorbate Molecules, Total Energy: -25172.93122 -Cycle: 37250, 12 Adsorbate Molecules, Total Energy: -29299.19509 -Cycle: 37300, 13 Adsorbate Molecules, Total Energy: -32993.22426 -Cycle: 37350, 13 Adsorbate Molecules, Total Energy: -32429.78099 -Cycle: 37400, 11 Adsorbate Molecules, Total Energy: -27515.31010 -Cycle: 37450, 12 Adsorbate Molecules, Total Energy: -29484.76102 -Cycle: 37500, 15 Adsorbate Molecules, Total Energy: -36475.46934 -Cycle: 37550, 16 Adsorbate Molecules, Total Energy: -38858.24770 -Cycle: 37600, 16 Adsorbate Molecules, Total Energy: -38078.30544 -Cycle: 37650, 16 Adsorbate Molecules, Total Energy: -37695.26376 -Cycle: 37700, 13 Adsorbate Molecules, Total Energy: -31608.80406 -Cycle: 37750, 15 Adsorbate Molecules, Total Energy: -36496.00139 -Cycle: 37800, 14 Adsorbate Molecules, Total Energy: -34661.12246 -Cycle: 37850, 12 Adsorbate Molecules, Total Energy: -29279.02540 -Cycle: 37900, 16 Adsorbate Molecules, Total Energy: -38124.20372 -Cycle: 37950, 15 Adsorbate Molecules, Total Energy: -39542.27520 -Cycle: 38000, 19 Adsorbate Molecules, Total Energy: -48862.13919 -Cycle: 38050, 21 Adsorbate Molecules, Total Energy: -51851.91025 -Cycle: 38100, 18 Adsorbate Molecules, Total Energy: -44860.36582 -Cycle: 38150, 17 Adsorbate Molecules, Total Energy: -43140.40425 -Cycle: 38200, 16 Adsorbate Molecules, Total Energy: -41265.00176 -Cycle: 38250, 17 Adsorbate Molecules, Total Energy: -43494.48656 -Cycle: 38300, 15 Adsorbate Molecules, Total Energy: -38504.45179 -Cycle: 38350, 19 Adsorbate Molecules, Total Energy: -47314.71002 -Cycle: 38400, 18 Adsorbate Molecules, Total Energy: -44841.34100 -Cycle: 38450, 16 Adsorbate Molecules, Total Energy: -40874.68524 -Cycle: 38500, 16 Adsorbate Molecules, Total Energy: -41326.95967 -Cycle: 38550, 17 Adsorbate Molecules, Total Energy: -45238.35897 -Cycle: 38600, 18 Adsorbate Molecules, Total Energy: -47165.96774 -Cycle: 38650, 18 Adsorbate Molecules, Total Energy: -46898.70277 -Cycle: 38700, 16 Adsorbate Molecules, Total Energy: -42322.86850 -Cycle: 38750, 17 Adsorbate Molecules, Total Energy: -45497.08302 -Cycle: 38800, 21 Adsorbate Molecules, Total Energy: -53436.29525 -Cycle: 38850, 25 Adsorbate Molecules, Total Energy: -60302.81079 -Cycle: 38900, 25 Adsorbate Molecules, Total Energy: -61526.68687 -Cycle: 38950, 25 Adsorbate Molecules, Total Energy: -61914.13247 -Cycle: 39000, 30 Adsorbate Molecules, Total Energy: -74649.01867 -Cycle: 39050, 28 Adsorbate Molecules, Total Energy: -69772.62036 -Cycle: 39100, 27 Adsorbate Molecules, Total Energy: -67365.98835 -Cycle: 39150, 25 Adsorbate Molecules, Total Energy: -62658.41274 -Cycle: 39200, 27 Adsorbate Molecules, Total Energy: -66625.37326 -Cycle: 39250, 27 Adsorbate Molecules, Total Energy: -66434.22655 -Cycle: 39300, 27 Adsorbate Molecules, Total Energy: -66411.08455 -Cycle: 39350, 28 Adsorbate Molecules, Total Energy: -69492.39772 -Cycle: 39400, 23 Adsorbate Molecules, Total Energy: -59207.53593 -Cycle: 39450, 20 Adsorbate Molecules, Total Energy: -52100.34429 -Cycle: 39500, 19 Adsorbate Molecules, Total Energy: -50955.68873 -Cycle: 39550, 20 Adsorbate Molecules, Total Energy: -53363.51348 -Cycle: 39600, 23 Adsorbate Molecules, Total Energy: -59691.98839 -Cycle: 39650, 25 Adsorbate Molecules, Total Energy: -64116.62757 -Cycle: 39700, 25 Adsorbate Molecules, Total Energy: -64988.94767 -Cycle: 39750, 23 Adsorbate Molecules, Total Energy: -59370.89111 -Cycle: 39800, 22 Adsorbate Molecules, Total Energy: -55360.97749 -Cycle: 39850, 24 Adsorbate Molecules, Total Energy: -58825.71980 -Cycle: 39900, 24 Adsorbate Molecules, Total Energy: -59624.48297 -Cycle: 39950, 25 Adsorbate Molecules, Total Energy: -63033.62805 -Cycle: 40000, 20 Adsorbate Molecules, Total Energy: -50433.01667 -Cycle: 40050, 20 Adsorbate Molecules, Total Energy: -49564.44548 -Cycle: 40100, 22 Adsorbate Molecules, Total Energy: -53895.07398 -Cycle: 40150, 20 Adsorbate Molecules, Total Energy: -49608.48978 -Cycle: 40200, 19 Adsorbate Molecules, Total Energy: -48303.50052 -Cycle: 40250, 21 Adsorbate Molecules, Total Energy: -52230.43948 -Cycle: 40300, 23 Adsorbate Molecules, Total Energy: -60143.06442 -Cycle: 40350, 24 Adsorbate Molecules, Total Energy: -61451.03353 -Cycle: 40400, 24 Adsorbate Molecules, Total Energy: -62255.01396 -Cycle: 40450, 23 Adsorbate Molecules, Total Energy: -58798.32914 -Cycle: 40500, 22 Adsorbate Molecules, Total Energy: -59051.93941 -Cycle: 40550, 20 Adsorbate Molecules, Total Energy: -53996.77723 -Cycle: 40600, 19 Adsorbate Molecules, Total Energy: -51658.06765 -Cycle: 40650, 21 Adsorbate Molecules, Total Energy: -56878.04659 -Cycle: 40700, 21 Adsorbate Molecules, Total Energy: -57087.46090 -Cycle: 40750, 21 Adsorbate Molecules, Total Energy: -56805.58577 -Cycle: 40800, 20 Adsorbate Molecules, Total Energy: -52625.12573 -Cycle: 40850, 20 Adsorbate Molecules, Total Energy: -51907.14177 -Cycle: 40900, 18 Adsorbate Molecules, Total Energy: -48929.87992 -Cycle: 40950, 15 Adsorbate Molecules, Total Energy: -42089.77970 -Cycle: 41000, 15 Adsorbate Molecules, Total Energy: -41475.05352 -Cycle: 41050, 18 Adsorbate Molecules, Total Energy: -46778.32990 -Cycle: 41100, 18 Adsorbate Molecules, Total Energy: -46336.92921 -Cycle: 41150, 15 Adsorbate Molecules, Total Energy: -39607.50661 -Cycle: 41200, 15 Adsorbate Molecules, Total Energy: -39588.44677 -Cycle: 41250, 16 Adsorbate Molecules, Total Energy: -40474.16049 -Cycle: 41300, 13 Adsorbate Molecules, Total Energy: -33780.56196 -Cycle: 41350, 14 Adsorbate Molecules, Total Energy: -35434.40616 -Cycle: 41400, 15 Adsorbate Molecules, Total Energy: -38726.56476 -Cycle: 41450, 14 Adsorbate Molecules, Total Energy: -36594.79938 -Cycle: 41500, 13 Adsorbate Molecules, Total Energy: -34713.85693 -Cycle: 41550, 17 Adsorbate Molecules, Total Energy: -44654.50654 -Cycle: 41600, 17 Adsorbate Molecules, Total Energy: -44788.03778 -Cycle: 41650, 17 Adsorbate Molecules, Total Energy: -42686.79365 -Cycle: 41700, 17 Adsorbate Molecules, Total Energy: -42408.74202 -Cycle: 41750, 18 Adsorbate Molecules, Total Energy: -46868.44583 -Cycle: 41800, 19 Adsorbate Molecules, Total Energy: -49746.15229 -Cycle: 41850, 18 Adsorbate Molecules, Total Energy: -47352.21425 -Cycle: 41900, 25 Adsorbate Molecules, Total Energy: -63443.80623 -Cycle: 41950, 27 Adsorbate Molecules, Total Energy: -67588.30018 -Cycle: 42000, 23 Adsorbate Molecules, Total Energy: -56859.94523 -Cycle: 42050, 25 Adsorbate Molecules, Total Energy: -61827.03329 -Cycle: 42100, 21 Adsorbate Molecules, Total Energy: -53292.74288 -Cycle: 42150, 23 Adsorbate Molecules, Total Energy: -58254.53197 -Cycle: 42200, 22 Adsorbate Molecules, Total Energy: -54957.77582 -Cycle: 42250, 17 Adsorbate Molecules, Total Energy: -44781.55595 -Cycle: 42300, 15 Adsorbate Molecules, Total Energy: -40413.23601 -Cycle: 42350, 15 Adsorbate Molecules, Total Energy: -39679.57588 -Cycle: 42400, 12 Adsorbate Molecules, Total Energy: -32655.46051 -Cycle: 42450, 15 Adsorbate Molecules, Total Energy: -40571.67023 -Cycle: 42500, 17 Adsorbate Molecules, Total Energy: -45361.41463 -Cycle: 42550, 17 Adsorbate Molecules, Total Energy: -45200.58245 -Cycle: 42600, 17 Adsorbate Molecules, Total Energy: -44728.05420 -Cycle: 42650, 17 Adsorbate Molecules, Total Energy: -44203.73121 -Cycle: 42700, 17 Adsorbate Molecules, Total Energy: -43901.36628 -Cycle: 42750, 18 Adsorbate Molecules, Total Energy: -46135.66455 -Cycle: 42800, 16 Adsorbate Molecules, Total Energy: -42200.95221 -Cycle: 42850, 15 Adsorbate Molecules, Total Energy: -40837.13009 -Cycle: 42900, 18 Adsorbate Molecules, Total Energy: -48843.54619 -Cycle: 42950, 21 Adsorbate Molecules, Total Energy: -54766.16548 -Cycle: 43000, 18 Adsorbate Molecules, Total Energy: -47499.61766 -Cycle: 43050, 18 Adsorbate Molecules, Total Energy: -49177.26794 -Cycle: 43100, 19 Adsorbate Molecules, Total Energy: -50298.30504 -Cycle: 43150, 18 Adsorbate Molecules, Total Energy: -49020.39461 -Cycle: 43200, 17 Adsorbate Molecules, Total Energy: -45398.51247 -Cycle: 43250, 14 Adsorbate Molecules, Total Energy: -37248.20980 -Cycle: 43300, 17 Adsorbate Molecules, Total Energy: -41661.56360 -Cycle: 43350, 16 Adsorbate Molecules, Total Energy: -39276.89602 -Cycle: 43400, 15 Adsorbate Molecules, Total Energy: -38643.66327 -Cycle: 43450, 16 Adsorbate Molecules, Total Energy: -41870.93105 -Cycle: 43500, 19 Adsorbate Molecules, Total Energy: -47957.04481 -Cycle: 43550, 19 Adsorbate Molecules, Total Energy: -48351.81379 -Cycle: 43600, 22 Adsorbate Molecules, Total Energy: -54414.22524 -Cycle: 43650, 20 Adsorbate Molecules, Total Energy: -50866.35596 -Cycle: 43700, 20 Adsorbate Molecules, Total Energy: -51461.62361 -Cycle: 43750, 20 Adsorbate Molecules, Total Energy: -52374.79014 -Cycle: 43800, 18 Adsorbate Molecules, Total Energy: -46975.17809 -Cycle: 43850, 18 Adsorbate Molecules, Total Energy: -46433.53248 -Cycle: 43900, 17 Adsorbate Molecules, Total Energy: -44408.11244 -Cycle: 43950, 21 Adsorbate Molecules, Total Energy: -53222.37270 -Cycle: 44000, 20 Adsorbate Molecules, Total Energy: -50474.98834 -Cycle: 44050, 18 Adsorbate Molecules, Total Energy: -45536.68869 -Cycle: 44100, 20 Adsorbate Molecules, Total Energy: -53144.77175 -Cycle: 44150, 20 Adsorbate Molecules, Total Energy: -54294.61200 -Cycle: 44200, 23 Adsorbate Molecules, Total Energy: -56820.52274 -Cycle: 44250, 22 Adsorbate Molecules, Total Energy: -57024.19158 -Cycle: 44300, 20 Adsorbate Molecules, Total Energy: -50946.10618 -Cycle: 44350, 20 Adsorbate Molecules, Total Energy: -51579.20490 -Cycle: 44400, 24 Adsorbate Molecules, Total Energy: -62146.28038 -Cycle: 44450, 23 Adsorbate Molecules, Total Energy: -59202.06403 -Cycle: 44500, 21 Adsorbate Molecules, Total Energy: -54531.93328 -Cycle: 44550, 20 Adsorbate Molecules, Total Energy: -52695.73450 -Cycle: 44600, 19 Adsorbate Molecules, Total Energy: -50238.34943 -Cycle: 44650, 18 Adsorbate Molecules, Total Energy: -46152.19115 -Cycle: 44700, 16 Adsorbate Molecules, Total Energy: -42776.06990 -Cycle: 44750, 14 Adsorbate Molecules, Total Energy: -38174.51189 -Cycle: 44800, 16 Adsorbate Molecules, Total Energy: -42538.60751 -Cycle: 44850, 16 Adsorbate Molecules, Total Energy: -41742.23809 -Cycle: 44900, 18 Adsorbate Molecules, Total Energy: -46052.33397 -Cycle: 44950, 16 Adsorbate Molecules, Total Energy: -40658.26665 -Cycle: 45000, 17 Adsorbate Molecules, Total Energy: -42922.06900 -Cycle: 45050, 19 Adsorbate Molecules, Total Energy: -47413.46388 -Cycle: 45100, 19 Adsorbate Molecules, Total Energy: -47039.01987 -Cycle: 45150, 21 Adsorbate Molecules, Total Energy: -52506.70735 -Cycle: 45200, 21 Adsorbate Molecules, Total Energy: -49782.11889 -Cycle: 45250, 22 Adsorbate Molecules, Total Energy: -52344.38818 -Cycle: 45300, 23 Adsorbate Molecules, Total Energy: -55145.38265 -Cycle: 45350, 25 Adsorbate Molecules, Total Energy: -59025.03039 -Cycle: 45400, 22 Adsorbate Molecules, Total Energy: -53333.59092 -Cycle: 45450, 21 Adsorbate Molecules, Total Energy: -48560.21400 -Cycle: 45500, 20 Adsorbate Molecules, Total Energy: -46432.67044 -Cycle: 45550, 19 Adsorbate Molecules, Total Energy: -44425.22899 -Cycle: 45600, 20 Adsorbate Molecules, Total Energy: -47208.55740 -Cycle: 45650, 16 Adsorbate Molecules, Total Energy: -39206.90651 -Cycle: 45700, 17 Adsorbate Molecules, Total Energy: -42873.63669 -Cycle: 45750, 18 Adsorbate Molecules, Total Energy: -43608.56344 -Cycle: 45800, 17 Adsorbate Molecules, Total Energy: -40279.67762 -Cycle: 45850, 18 Adsorbate Molecules, Total Energy: -42067.36064 -Cycle: 45900, 17 Adsorbate Molecules, Total Energy: -40820.57902 -Cycle: 45950, 16 Adsorbate Molecules, Total Energy: -39294.13369 -Cycle: 46000, 18 Adsorbate Molecules, Total Energy: -44004.48502 -Cycle: 46050, 18 Adsorbate Molecules, Total Energy: -42446.79718 -Cycle: 46100, 20 Adsorbate Molecules, Total Energy: -46910.36358 -Cycle: 46150, 16 Adsorbate Molecules, Total Energy: -37637.11477 -Cycle: 46200, 15 Adsorbate Molecules, Total Energy: -35656.03580 -Cycle: 46250, 17 Adsorbate Molecules, Total Energy: -38857.55185 -Cycle: 46300, 16 Adsorbate Molecules, Total Energy: -36698.94987 -Cycle: 46350, 14 Adsorbate Molecules, Total Energy: -34007.02414 -Cycle: 46400, 15 Adsorbate Molecules, Total Energy: -37884.20722 -Cycle: 46450, 15 Adsorbate Molecules, Total Energy: -37467.48176 -Cycle: 46500, 19 Adsorbate Molecules, Total Energy: -48550.73345 -Cycle: 46550, 19 Adsorbate Molecules, Total Energy: -48652.62399 -Cycle: 46600, 20 Adsorbate Molecules, Total Energy: -48692.16027 -Cycle: 46650, 24 Adsorbate Molecules, Total Energy: -57031.10331 -Cycle: 46700, 24 Adsorbate Molecules, Total Energy: -56658.25550 -Cycle: 46750, 24 Adsorbate Molecules, Total Energy: -57707.36180 -Cycle: 46800, 25 Adsorbate Molecules, Total Energy: -59270.64224 -Cycle: 46850, 27 Adsorbate Molecules, Total Energy: -63171.52309 -Cycle: 46900, 25 Adsorbate Molecules, Total Energy: -59544.51552 -Cycle: 46950, 25 Adsorbate Molecules, Total Energy: -60503.73979 -Cycle: 47000, 23 Adsorbate Molecules, Total Energy: -56078.08069 -Cycle: 47050, 22 Adsorbate Molecules, Total Energy: -54794.64877 -Cycle: 47100, 22 Adsorbate Molecules, Total Energy: -53044.44120 -Cycle: 47150, 22 Adsorbate Molecules, Total Energy: -52379.93856 -Cycle: 47200, 20 Adsorbate Molecules, Total Energy: -48064.33134 -Cycle: 47250, 22 Adsorbate Molecules, Total Energy: -52701.99690 -Cycle: 47300, 20 Adsorbate Molecules, Total Energy: -49739.67434 -Cycle: 47350, 22 Adsorbate Molecules, Total Energy: -55143.09622 -Cycle: 47400, 18 Adsorbate Molecules, Total Energy: -46305.55353 -Cycle: 47450, 19 Adsorbate Molecules, Total Energy: -49130.68795 -Cycle: 47500, 22 Adsorbate Molecules, Total Energy: -55442.70891 -Cycle: 47550, 21 Adsorbate Molecules, Total Energy: -53199.26157 -Cycle: 47600, 20 Adsorbate Molecules, Total Energy: -50250.38635 -Cycle: 47650, 19 Adsorbate Molecules, Total Energy: -47064.57166 -Cycle: 47700, 20 Adsorbate Molecules, Total Energy: -50132.73799 -Cycle: 47750, 23 Adsorbate Molecules, Total Energy: -56382.81630 -Cycle: 47800, 20 Adsorbate Molecules, Total Energy: -47791.44704 -Cycle: 47850, 17 Adsorbate Molecules, Total Energy: -40207.56113 -Cycle: 47900, 16 Adsorbate Molecules, Total Energy: -38422.15265 -Cycle: 47950, 16 Adsorbate Molecules, Total Energy: -40243.53764 -Cycle: 48000, 14 Adsorbate Molecules, Total Energy: -35597.83179 -Cycle: 48050, 16 Adsorbate Molecules, Total Energy: -39272.94319 -Cycle: 48100, 14 Adsorbate Molecules, Total Energy: -35145.01106 -Cycle: 48150, 17 Adsorbate Molecules, Total Energy: -42392.88846 -Cycle: 48200, 15 Adsorbate Molecules, Total Energy: -37328.47362 -Cycle: 48250, 13 Adsorbate Molecules, Total Energy: -32444.66105 -Cycle: 48300, 15 Adsorbate Molecules, Total Energy: -39299.27501 -Cycle: 48350, 19 Adsorbate Molecules, Total Energy: -49621.52029 -Cycle: 48400, 19 Adsorbate Molecules, Total Energy: -50602.80498 -Cycle: 48450, 20 Adsorbate Molecules, Total Energy: -51542.56338 -Cycle: 48500, 20 Adsorbate Molecules, Total Energy: -48464.48464 -Cycle: 48550, 19 Adsorbate Molecules, Total Energy: -45833.85453 -Cycle: 48600, 18 Adsorbate Molecules, Total Energy: -43718.39228 -Cycle: 48650, 20 Adsorbate Molecules, Total Energy: -48160.99013 -Cycle: 48700, 19 Adsorbate Molecules, Total Energy: -46190.34607 -Cycle: 48750, 18 Adsorbate Molecules, Total Energy: -44117.06039 -Cycle: 48800, 17 Adsorbate Molecules, Total Energy: -42946.08926 -Cycle: 48850, 21 Adsorbate Molecules, Total Energy: -52241.55131 -Cycle: 48900, 22 Adsorbate Molecules, Total Energy: -54208.16952 -Cycle: 48950, 21 Adsorbate Molecules, Total Energy: -51605.67405 -Cycle: 49000, 23 Adsorbate Molecules, Total Energy: -55150.94027 -Cycle: 49050, 21 Adsorbate Molecules, Total Energy: -50014.40562 -Cycle: 49100, 18 Adsorbate Molecules, Total Energy: -43165.32119 -Cycle: 49150, 18 Adsorbate Molecules, Total Energy: -44801.79455 -Cycle: 49200, 19 Adsorbate Molecules, Total Energy: -46916.20705 -Cycle: 49250, 20 Adsorbate Molecules, Total Energy: -47577.84851 -Cycle: 49300, 19 Adsorbate Molecules, Total Energy: -46596.69463 -Cycle: 49350, 20 Adsorbate Molecules, Total Energy: -49184.22677 -Cycle: 49400, 18 Adsorbate Molecules, Total Energy: -45678.18648 -Cycle: 49450, 14 Adsorbate Molecules, Total Energy: -35419.84229 -Cycle: 49500, 13 Adsorbate Molecules, Total Energy: -31704.85010 -Cycle: 49550, 15 Adsorbate Molecules, Total Energy: -35211.41131 -Cycle: 49600, 18 Adsorbate Molecules, Total Energy: -42182.81403 -Cycle: 49650, 20 Adsorbate Molecules, Total Energy: -47991.35064 -Cycle: 49700, 19 Adsorbate Molecules, Total Energy: -44660.55160 -Cycle: 49750, 18 Adsorbate Molecules, Total Energy: -43692.79509 -Cycle: 49800, 19 Adsorbate Molecules, Total Energy: -46336.16683 -Cycle: 49850, 19 Adsorbate Molecules, Total Energy: -45795.93363 -Cycle: 49900, 17 Adsorbate Molecules, Total Energy: -41513.09836 -Cycle: 49950, 15 Adsorbate Molecules, Total Energy: -37091.15129 -Cycle: 50000, 14 Adsorbate Molecules, Total Energy: -34974.04036 -Cycle: 50050, 16 Adsorbate Molecules, Total Energy: -39342.09917 -Cycle: 50100, 18 Adsorbate Molecules, Total Energy: -44251.74163 -Cycle: 50150, 15 Adsorbate Molecules, Total Energy: -37342.67422 -Cycle: 50200, 18 Adsorbate Molecules, Total Energy: -44181.91130 -Cycle: 50250, 18 Adsorbate Molecules, Total Energy: -44888.11547 -Cycle: 50300, 17 Adsorbate Molecules, Total Energy: -41708.98200 -Cycle: 50350, 18 Adsorbate Molecules, Total Energy: -43254.06561 -Cycle: 50400, 18 Adsorbate Molecules, Total Energy: -44711.83685 -Cycle: 50450, 17 Adsorbate Molecules, Total Energy: -41906.57352 -Cycle: 50500, 18 Adsorbate Molecules, Total Energy: -45447.88844 -Cycle: 50550, 19 Adsorbate Molecules, Total Energy: -48200.07818 -Cycle: 50600, 16 Adsorbate Molecules, Total Energy: -41631.37449 -Cycle: 50650, 16 Adsorbate Molecules, Total Energy: -41664.94140 -Cycle: 50700, 15 Adsorbate Molecules, Total Energy: -37989.78437 -Cycle: 50750, 14 Adsorbate Molecules, Total Energy: -36824.57108 -Cycle: 50800, 16 Adsorbate Molecules, Total Energy: -42631.34321 -Cycle: 50850, 17 Adsorbate Molecules, Total Energy: -46139.11244 -Cycle: 50900, 15 Adsorbate Molecules, Total Energy: -38779.94685 -Cycle: 50950, 15 Adsorbate Molecules, Total Energy: -39130.57821 -Cycle: 51000, 16 Adsorbate Molecules, Total Energy: -41903.22305 -Cycle: 51050, 20 Adsorbate Molecules, Total Energy: -51565.68785 -Cycle: 51100, 20 Adsorbate Molecules, Total Energy: -51490.38940 -Cycle: 51150, 21 Adsorbate Molecules, Total Energy: -54822.39091 -Cycle: 51200, 16 Adsorbate Molecules, Total Energy: -42664.91061 -Cycle: 51250, 18 Adsorbate Molecules, Total Energy: -46324.34188 -Cycle: 51300, 19 Adsorbate Molecules, Total Energy: -48738.15539 -Cycle: 51350, 20 Adsorbate Molecules, Total Energy: -50922.92597 -Cycle: 51400, 18 Adsorbate Molecules, Total Energy: -45804.93058 -Cycle: 51450, 17 Adsorbate Molecules, Total Energy: -43412.41869 -Cycle: 51500, 16 Adsorbate Molecules, Total Energy: -41323.73429 -Cycle: 51550, 17 Adsorbate Molecules, Total Energy: -43338.22806 -Cycle: 51600, 18 Adsorbate Molecules, Total Energy: -46949.78937 -Cycle: 51650, 19 Adsorbate Molecules, Total Energy: -48379.56583 -Cycle: 51700, 19 Adsorbate Molecules, Total Energy: -47669.91657 -Cycle: 51750, 17 Adsorbate Molecules, Total Energy: -42945.44544 -Cycle: 51800, 15 Adsorbate Molecules, Total Energy: -38913.36765 -Cycle: 51850, 13 Adsorbate Molecules, Total Energy: -34098.95158 -Cycle: 51900, 14 Adsorbate Molecules, Total Energy: -35844.40352 -Cycle: 51950, 11 Adsorbate Molecules, Total Energy: -29182.33717 -Cycle: 52000, 12 Adsorbate Molecules, Total Energy: -30995.29582 -Cycle: 52050, 15 Adsorbate Molecules, Total Energy: -36989.04790 -Cycle: 52100, 12 Adsorbate Molecules, Total Energy: -30988.18090 -Cycle: 52150, 13 Adsorbate Molecules, Total Energy: -34220.62610 -Cycle: 52200, 15 Adsorbate Molecules, Total Energy: -38849.34646 -Cycle: 52250, 14 Adsorbate Molecules, Total Energy: -35344.82237 -Cycle: 52300, 15 Adsorbate Molecules, Total Energy: -38996.47174 -Cycle: 52350, 15 Adsorbate Molecules, Total Energy: -39230.96520 -Cycle: 52400, 19 Adsorbate Molecules, Total Energy: -47281.57118 -Cycle: 52450, 20 Adsorbate Molecules, Total Energy: -49727.04254 -Cycle: 52500, 22 Adsorbate Molecules, Total Energy: -54653.13641 -Cycle: 52550, 25 Adsorbate Molecules, Total Energy: -62390.52195 -Cycle: 52600, 25 Adsorbate Molecules, Total Energy: -61936.88262 -Cycle: 52650, 21 Adsorbate Molecules, Total Energy: -54643.57316 -Cycle: 52700, 22 Adsorbate Molecules, Total Energy: -56786.64051 -Cycle: 52750, 23 Adsorbate Molecules, Total Energy: -58996.50258 -Cycle: 52800, 22 Adsorbate Molecules, Total Energy: -57161.73032 -Cycle: 52850, 22 Adsorbate Molecules, Total Energy: -56617.02341 -Cycle: 52900, 22 Adsorbate Molecules, Total Energy: -55644.14992 -Cycle: 52950, 21 Adsorbate Molecules, Total Energy: -53223.57632 -Cycle: 53000, 22 Adsorbate Molecules, Total Energy: -56072.61313 -Cycle: 53050, 25 Adsorbate Molecules, Total Energy: -61807.96921 -Cycle: 53100, 24 Adsorbate Molecules, Total Energy: -60189.22275 -Cycle: 53150, 23 Adsorbate Molecules, Total Energy: -58732.12385 -Cycle: 53200, 25 Adsorbate Molecules, Total Energy: -61086.61967 -Cycle: 53250, 24 Adsorbate Molecules, Total Energy: -59039.79677 -Cycle: 53300, 21 Adsorbate Molecules, Total Energy: -52467.52612 -Cycle: 53350, 20 Adsorbate Molecules, Total Energy: -50299.20633 -Cycle: 53400, 19 Adsorbate Molecules, Total Energy: -48558.67006 -Cycle: 53450, 18 Adsorbate Molecules, Total Energy: -46526.80021 -Cycle: 53500, 21 Adsorbate Molecules, Total Energy: -52514.49178 -Cycle: 53550, 19 Adsorbate Molecules, Total Energy: -48214.61880 -Cycle: 53600, 19 Adsorbate Molecules, Total Energy: -48241.89011 -Cycle: 53650, 17 Adsorbate Molecules, Total Energy: -43890.97261 -Cycle: 53700, 17 Adsorbate Molecules, Total Energy: -44489.98058 -Cycle: 53750, 18 Adsorbate Molecules, Total Energy: -46719.72136 -Cycle: 53800, 19 Adsorbate Molecules, Total Energy: -47515.84876 -Cycle: 53850, 22 Adsorbate Molecules, Total Energy: -54658.88392 -Cycle: 53900, 21 Adsorbate Molecules, Total Energy: -52904.49346 -Cycle: 53950, 20 Adsorbate Molecules, Total Energy: -50756.57773 -Cycle: 54000, 18 Adsorbate Molecules, Total Energy: -47485.46660 -Cycle: 54050, 20 Adsorbate Molecules, Total Energy: -51675.32370 -Cycle: 54100, 21 Adsorbate Molecules, Total Energy: -54347.11499 -Cycle: 54150, 20 Adsorbate Molecules, Total Energy: -50791.97471 -Cycle: 54200, 17 Adsorbate Molecules, Total Energy: -43894.53433 -Cycle: 54250, 16 Adsorbate Molecules, Total Energy: -41224.73349 -Cycle: 54300, 17 Adsorbate Molecules, Total Energy: -43527.35670 -Cycle: 54350, 16 Adsorbate Molecules, Total Energy: -40958.99360 -Cycle: 54400, 17 Adsorbate Molecules, Total Energy: -40595.38324 -Cycle: 54450, 14 Adsorbate Molecules, Total Energy: -36835.71614 -Cycle: 54500, 16 Adsorbate Molecules, Total Energy: -41830.37286 -Cycle: 54550, 14 Adsorbate Molecules, Total Energy: -35848.25600 -Cycle: 54600, 15 Adsorbate Molecules, Total Energy: -38016.60462 -Cycle: 54650, 17 Adsorbate Molecules, Total Energy: -40984.41629 -Cycle: 54700, 20 Adsorbate Molecules, Total Energy: -47918.16919 -Cycle: 54750, 23 Adsorbate Molecules, Total Energy: -53313.03153 -Cycle: 54800, 20 Adsorbate Molecules, Total Energy: -48004.36176 -Cycle: 54850, 18 Adsorbate Molecules, Total Energy: -43493.06179 -Cycle: 54900, 18 Adsorbate Molecules, Total Energy: -45753.96617 -Cycle: 54950, 17 Adsorbate Molecules, Total Energy: -43526.28582 -Cycle: 55000, 16 Adsorbate Molecules, Total Energy: -38146.99170 -Cycle: 55050, 16 Adsorbate Molecules, Total Energy: -36989.46198 -Cycle: 55100, 18 Adsorbate Molecules, Total Energy: -42685.26817 -Cycle: 55150, 19 Adsorbate Molecules, Total Energy: -44436.37794 -Cycle: 55200, 17 Adsorbate Molecules, Total Energy: -40446.17831 -Cycle: 55250, 21 Adsorbate Molecules, Total Energy: -49528.73526 -Cycle: 55300, 20 Adsorbate Molecules, Total Energy: -47900.19771 -Cycle: 55350, 19 Adsorbate Molecules, Total Energy: -46130.43539 -Cycle: 55400, 18 Adsorbate Molecules, Total Energy: -45803.95728 -Cycle: 55450, 21 Adsorbate Molecules, Total Energy: -54053.85232 -Cycle: 55500, 20 Adsorbate Molecules, Total Energy: -51800.39224 -Cycle: 55550, 21 Adsorbate Molecules, Total Energy: -53792.05713 -Cycle: 55600, 20 Adsorbate Molecules, Total Energy: -50517.54864 -Cycle: 55650, 19 Adsorbate Molecules, Total Energy: -48758.64399 -Cycle: 55700, 18 Adsorbate Molecules, Total Energy: -45703.68630 -Cycle: 55750, 18 Adsorbate Molecules, Total Energy: -43416.94551 -Cycle: 55800, 18 Adsorbate Molecules, Total Energy: -44918.65796 -Cycle: 55850, 17 Adsorbate Molecules, Total Energy: -42986.18583 -Cycle: 55900, 17 Adsorbate Molecules, Total Energy: -41299.50393 -Cycle: 55950, 17 Adsorbate Molecules, Total Energy: -39784.23783 -Cycle: 56000, 17 Adsorbate Molecules, Total Energy: -40513.82975 -Cycle: 56050, 20 Adsorbate Molecules, Total Energy: -49321.44965 -Cycle: 56100, 22 Adsorbate Molecules, Total Energy: -54392.24332 -Cycle: 56150, 24 Adsorbate Molecules, Total Energy: -60396.22814 -Cycle: 56200, 25 Adsorbate Molecules, Total Energy: -61943.82728 -Cycle: 56250, 26 Adsorbate Molecules, Total Energy: -64482.58049 -Cycle: 56300, 27 Adsorbate Molecules, Total Energy: -66176.87685 -Cycle: 56350, 23 Adsorbate Molecules, Total Energy: -57069.80797 -Cycle: 56400, 20 Adsorbate Molecules, Total Energy: -50924.34567 -Cycle: 56450, 21 Adsorbate Molecules, Total Energy: -50737.27479 -Cycle: 56500, 18 Adsorbate Molecules, Total Energy: -42875.06465 -Cycle: 56550, 19 Adsorbate Molecules, Total Energy: -45984.03384 -Cycle: 56600, 20 Adsorbate Molecules, Total Energy: -49780.69243 -Cycle: 56650, 19 Adsorbate Molecules, Total Energy: -48425.89244 -Cycle: 56700, 21 Adsorbate Molecules, Total Energy: -54307.01478 -Cycle: 56750, 22 Adsorbate Molecules, Total Energy: -56696.70031 -Cycle: 56800, 20 Adsorbate Molecules, Total Energy: -51950.40675 -Cycle: 56850, 19 Adsorbate Molecules, Total Energy: -48517.62623 -Cycle: 56900, 20 Adsorbate Molecules, Total Energy: -50591.31487 -Cycle: 56950, 22 Adsorbate Molecules, Total Energy: -57077.58137 -Cycle: 57000, 22 Adsorbate Molecules, Total Energy: -56159.74745 -Cycle: 57050, 23 Adsorbate Molecules, Total Energy: -58357.79522 -Cycle: 57100, 25 Adsorbate Molecules, Total Energy: -63089.94341 -Cycle: 57150, 25 Adsorbate Molecules, Total Energy: -63314.51943 -Cycle: 57200, 23 Adsorbate Molecules, Total Energy: -59274.49073 -Cycle: 57250, 20 Adsorbate Molecules, Total Energy: -49546.24052 -Cycle: 57300, 20 Adsorbate Molecules, Total Energy: -50755.20095 -Cycle: 57350, 20 Adsorbate Molecules, Total Energy: -51406.23007 -Cycle: 57400, 19 Adsorbate Molecules, Total Energy: -49337.41585 -Cycle: 57450, 19 Adsorbate Molecules, Total Energy: -47437.30581 -Cycle: 57500, 15 Adsorbate Molecules, Total Energy: -38071.79661 -Cycle: 57550, 15 Adsorbate Molecules, Total Energy: -37494.12608 -Cycle: 57600, 18 Adsorbate Molecules, Total Energy: -44171.04042 -Cycle: 57650, 18 Adsorbate Molecules, Total Energy: -43791.53642 -Cycle: 57700, 15 Adsorbate Molecules, Total Energy: -37772.65873 -Cycle: 57750, 17 Adsorbate Molecules, Total Energy: -42059.41724 -Cycle: 57800, 14 Adsorbate Molecules, Total Energy: -36191.30065 -Cycle: 57850, 14 Adsorbate Molecules, Total Energy: -35244.08485 -Cycle: 57900, 15 Adsorbate Molecules, Total Energy: -37512.65859 -Cycle: 57950, 16 Adsorbate Molecules, Total Energy: -40410.25759 -Cycle: 58000, 16 Adsorbate Molecules, Total Energy: -38453.65628 -Cycle: 58050, 17 Adsorbate Molecules, Total Energy: -40504.50032 -Cycle: 58100, 14 Adsorbate Molecules, Total Energy: -35261.40001 -Cycle: 58150, 14 Adsorbate Molecules, Total Energy: -35090.45199 -Cycle: 58200, 17 Adsorbate Molecules, Total Energy: -42664.05517 -Cycle: 58250, 18 Adsorbate Molecules, Total Energy: -45035.93538 -Cycle: 58300, 17 Adsorbate Molecules, Total Energy: -43869.63288 -Cycle: 58350, 21 Adsorbate Molecules, Total Energy: -54085.98030 -Cycle: 58400, 22 Adsorbate Molecules, Total Energy: -56546.77711 -Cycle: 58450, 25 Adsorbate Molecules, Total Energy: -64099.35476 -Cycle: 58500, 26 Adsorbate Molecules, Total Energy: -68019.25713 -Cycle: 58550, 25 Adsorbate Molecules, Total Energy: -65134.13787 -Cycle: 58600, 22 Adsorbate Molecules, Total Energy: -58477.39075 -Cycle: 58650, 20 Adsorbate Molecules, Total Energy: -53133.55419 -Cycle: 58700, 20 Adsorbate Molecules, Total Energy: -52515.43064 -Cycle: 58750, 18 Adsorbate Molecules, Total Energy: -46511.53183 -Cycle: 58800, 19 Adsorbate Molecules, Total Energy: -47684.16301 -Cycle: 58850, 18 Adsorbate Molecules, Total Energy: -46558.13877 -Cycle: 58900, 19 Adsorbate Molecules, Total Energy: -47893.23807 -Cycle: 58950, 23 Adsorbate Molecules, Total Energy: -56582.49814 -Cycle: 59000, 22 Adsorbate Molecules, Total Energy: -54057.43950 -Cycle: 59050, 21 Adsorbate Molecules, Total Energy: -51737.33024 -Cycle: 59100, 20 Adsorbate Molecules, Total Energy: -49855.57823 -Cycle: 59150, 19 Adsorbate Molecules, Total Energy: -51032.67164 -Cycle: 59200, 17 Adsorbate Molecules, Total Energy: -45448.06053 -Cycle: 59250, 17 Adsorbate Molecules, Total Energy: -45152.65624 -Cycle: 59300, 18 Adsorbate Molecules, Total Energy: -47583.23221 -Cycle: 59350, 20 Adsorbate Molecules, Total Energy: -51220.37385 -Cycle: 59400, 17 Adsorbate Molecules, Total Energy: -43809.01200 -Cycle: 59450, 19 Adsorbate Molecules, Total Energy: -46099.91311 -Cycle: 59500, 20 Adsorbate Molecules, Total Energy: -49975.33784 -Cycle: 59550, 18 Adsorbate Molecules, Total Energy: -44597.48293 -Cycle: 59600, 18 Adsorbate Molecules, Total Energy: -44236.31558 -Cycle: 59650, 17 Adsorbate Molecules, Total Energy: -42718.02355 -Cycle: 59700, 17 Adsorbate Molecules, Total Energy: -43833.80845 -Cycle: 59750, 15 Adsorbate Molecules, Total Energy: -40535.09524 -Cycle: 59800, 18 Adsorbate Molecules, Total Energy: -47860.95442 -Cycle: 59850, 18 Adsorbate Molecules, Total Energy: -47454.98890 -Cycle: 59900, 18 Adsorbate Molecules, Total Energy: -45852.96775 -Cycle: 59950, 18 Adsorbate Molecules, Total Energy: -45030.10946 -Cycle: 60000, 16 Adsorbate Molecules, Total Energy: -39163.30661 -Cycle: 60050, 15 Adsorbate Molecules, Total Energy: -37134.55824 -Cycle: 60100, 15 Adsorbate Molecules, Total Energy: -37644.65329 -Cycle: 60150, 17 Adsorbate Molecules, Total Energy: -42876.83235 -Cycle: 60200, 19 Adsorbate Molecules, Total Energy: -46278.14283 -Cycle: 60250, 21 Adsorbate Molecules, Total Energy: -51895.95654 -Cycle: 60300, 21 Adsorbate Molecules, Total Energy: -51181.36038 -Cycle: 60350, 21 Adsorbate Molecules, Total Energy: -51153.82144 -Cycle: 60400, 15 Adsorbate Molecules, Total Energy: -36477.76722 -Cycle: 60450, 16 Adsorbate Molecules, Total Energy: -38649.86780 -Cycle: 60500, 18 Adsorbate Molecules, Total Energy: -44235.23238 -Cycle: 60550, 20 Adsorbate Molecules, Total Energy: -47378.57534 -Cycle: 60600, 19 Adsorbate Molecules, Total Energy: -47341.79100 -Cycle: 60650, 17 Adsorbate Molecules, Total Energy: -42750.03740 -Cycle: 60700, 19 Adsorbate Molecules, Total Energy: -47057.32255 -Cycle: 60750, 15 Adsorbate Molecules, Total Energy: -36697.80858 -Cycle: 60800, 15 Adsorbate Molecules, Total Energy: -37629.92583 -Cycle: 60850, 15 Adsorbate Molecules, Total Energy: -37098.71081 -Cycle: 60900, 18 Adsorbate Molecules, Total Energy: -45789.21473 -Cycle: 60950, 17 Adsorbate Molecules, Total Energy: -42421.82009 -Cycle: 61000, 17 Adsorbate Molecules, Total Energy: -43458.95368 -Cycle: 61050, 20 Adsorbate Molecules, Total Energy: -51136.73315 -Cycle: 61100, 21 Adsorbate Molecules, Total Energy: -53590.28917 -Cycle: 61150, 21 Adsorbate Molecules, Total Energy: -54272.77201 -Cycle: 61200, 24 Adsorbate Molecules, Total Energy: -59252.12958 -Cycle: 61250, 22 Adsorbate Molecules, Total Energy: -54532.84024 -Cycle: 61300, 20 Adsorbate Molecules, Total Energy: -49880.21059 -Cycle: 61350, 18 Adsorbate Molecules, Total Energy: -46791.63599 -Cycle: 61400, 16 Adsorbate Molecules, Total Energy: -40512.77150 -Cycle: 61450, 17 Adsorbate Molecules, Total Energy: -41949.45823 -Cycle: 61500, 18 Adsorbate Molecules, Total Energy: -42552.54062 -Cycle: 61550, 19 Adsorbate Molecules, Total Energy: -45487.94311 -Cycle: 61600, 19 Adsorbate Molecules, Total Energy: -45197.61388 -Cycle: 61650, 22 Adsorbate Molecules, Total Energy: -52515.52216 -Cycle: 61700, 23 Adsorbate Molecules, Total Energy: -54138.44425 -Cycle: 61750, 20 Adsorbate Molecules, Total Energy: -47796.36485 -Cycle: 61800, 19 Adsorbate Molecules, Total Energy: -46209.77890 -Cycle: 61850, 23 Adsorbate Molecules, Total Energy: -55013.47145 -Cycle: 61900, 22 Adsorbate Molecules, Total Energy: -53150.84884 -Cycle: 61950, 21 Adsorbate Molecules, Total Energy: -49830.67519 -Cycle: 62000, 24 Adsorbate Molecules, Total Energy: -54843.39108 -Cycle: 62050, 24 Adsorbate Molecules, Total Energy: -54237.15906 -Cycle: 62100, 23 Adsorbate Molecules, Total Energy: -53534.76081 -Cycle: 62150, 20 Adsorbate Molecules, Total Energy: -48452.05016 -Cycle: 62200, 18 Adsorbate Molecules, Total Energy: -42891.06561 -Cycle: 62250, 18 Adsorbate Molecules, Total Energy: -42687.10540 -Cycle: 62300, 16 Adsorbate Molecules, Total Energy: -38956.49345 -Cycle: 62350, 19 Adsorbate Molecules, Total Energy: -47066.67401 -Cycle: 62400, 21 Adsorbate Molecules, Total Energy: -51886.14021 -Cycle: 62450, 20 Adsorbate Molecules, Total Energy: -48549.71256 -Cycle: 62500, 21 Adsorbate Molecules, Total Energy: -54173.92318 -Cycle: 62550, 21 Adsorbate Molecules, Total Energy: -51677.86750 -Cycle: 62600, 22 Adsorbate Molecules, Total Energy: -54416.55699 -Cycle: 62650, 23 Adsorbate Molecules, Total Energy: -59308.75993 -Cycle: 62700, 23 Adsorbate Molecules, Total Energy: -60064.50919 -Cycle: 62750, 21 Adsorbate Molecules, Total Energy: -55005.78354 -Cycle: 62800, 21 Adsorbate Molecules, Total Energy: -54219.16292 -Cycle: 62850, 22 Adsorbate Molecules, Total Energy: -55719.58707 -Cycle: 62900, 19 Adsorbate Molecules, Total Energy: -46189.95233 -Cycle: 62950, 18 Adsorbate Molecules, Total Energy: -43698.74015 -Cycle: 63000, 19 Adsorbate Molecules, Total Energy: -47043.66191 -Cycle: 63050, 18 Adsorbate Molecules, Total Energy: -45286.13057 -Cycle: 63100, 18 Adsorbate Molecules, Total Energy: -42405.65187 -Cycle: 63150, 21 Adsorbate Molecules, Total Energy: -49421.48150 -Cycle: 63200, 20 Adsorbate Molecules, Total Energy: -48562.73983 -Cycle: 63250, 20 Adsorbate Molecules, Total Energy: -49352.15645 -Cycle: 63300, 24 Adsorbate Molecules, Total Energy: -58988.02622 -Cycle: 63350, 26 Adsorbate Molecules, Total Energy: -62203.81294 -Cycle: 63400, 26 Adsorbate Molecules, Total Energy: -63210.30608 -Cycle: 63450, 22 Adsorbate Molecules, Total Energy: -54001.49581 -Cycle: 63500, 19 Adsorbate Molecules, Total Energy: -46655.36759 -Cycle: 63550, 19 Adsorbate Molecules, Total Energy: -47477.48271 -Cycle: 63600, 15 Adsorbate Molecules, Total Energy: -38075.58072 -Cycle: 63650, 15 Adsorbate Molecules, Total Energy: -37802.86226 -Cycle: 63700, 16 Adsorbate Molecules, Total Energy: -39803.09122 -Cycle: 63750, 16 Adsorbate Molecules, Total Energy: -39734.62588 -Cycle: 63800, 16 Adsorbate Molecules, Total Energy: -38998.02673 -Cycle: 63850, 16 Adsorbate Molecules, Total Energy: -40237.97609 -Cycle: 63900, 16 Adsorbate Molecules, Total Energy: -43098.18835 -Cycle: 63950, 16 Adsorbate Molecules, Total Energy: -42310.25653 -Cycle: 64000, 17 Adsorbate Molecules, Total Energy: -44404.92816 -Cycle: 64050, 18 Adsorbate Molecules, Total Energy: -47568.55608 -Cycle: 64100, 19 Adsorbate Molecules, Total Energy: -50135.71555 -Cycle: 64150, 17 Adsorbate Molecules, Total Energy: -45525.39240 -Cycle: 64200, 16 Adsorbate Molecules, Total Energy: -42113.72450 -Cycle: 64250, 19 Adsorbate Molecules, Total Energy: -48657.43549 -Cycle: 64300, 21 Adsorbate Molecules, Total Energy: -53391.32023 -Cycle: 64350, 22 Adsorbate Molecules, Total Energy: -55703.46095 -Cycle: 64400, 22 Adsorbate Molecules, Total Energy: -56492.51173 -Cycle: 64450, 21 Adsorbate Molecules, Total Energy: -53487.89124 -Cycle: 64500, 21 Adsorbate Molecules, Total Energy: -54924.65473 -Cycle: 64550, 19 Adsorbate Molecules, Total Energy: -49600.59906 -Cycle: 64600, 18 Adsorbate Molecules, Total Energy: -46687.13308 -Cycle: 64650, 19 Adsorbate Molecules, Total Energy: -47336.73183 -Cycle: 64700, 18 Adsorbate Molecules, Total Energy: -43982.71869 -Cycle: 64750, 21 Adsorbate Molecules, Total Energy: -52688.22821 -Cycle: 64800, 19 Adsorbate Molecules, Total Energy: -47441.81587 -Cycle: 64850, 17 Adsorbate Molecules, Total Energy: -42159.59566 -Cycle: 64900, 18 Adsorbate Molecules, Total Energy: -42972.19013 -Cycle: 64950, 18 Adsorbate Molecules, Total Energy: -44672.87174 -Cycle: 65000, 18 Adsorbate Molecules, Total Energy: -46397.50028 -Cycle: 65050, 16 Adsorbate Molecules, Total Energy: -40715.52358 -Cycle: 65100, 18 Adsorbate Molecules, Total Energy: -44828.89046 -Cycle: 65150, 21 Adsorbate Molecules, Total Energy: -50089.55317 -Cycle: 65200, 22 Adsorbate Molecules, Total Energy: -52962.27623 -Cycle: 65250, 19 Adsorbate Molecules, Total Energy: -47810.93844 -Cycle: 65300, 20 Adsorbate Molecules, Total Energy: -50054.57636 -Cycle: 65350, 17 Adsorbate Molecules, Total Energy: -43969.16634 -Cycle: 65400, 20 Adsorbate Molecules, Total Energy: -50578.74684 -Cycle: 65450, 21 Adsorbate Molecules, Total Energy: -52366.01180 -Cycle: 65500, 20 Adsorbate Molecules, Total Energy: -49283.84003 -Cycle: 65550, 19 Adsorbate Molecules, Total Energy: -47871.41171 -Cycle: 65600, 16 Adsorbate Molecules, Total Energy: -39758.31449 -Cycle: 65650, 17 Adsorbate Molecules, Total Energy: -41954.40276 -Cycle: 65700, 19 Adsorbate Molecules, Total Energy: -46782.32736 -Cycle: 65750, 20 Adsorbate Molecules, Total Energy: -49706.20449 -Cycle: 65800, 18 Adsorbate Molecules, Total Energy: -45049.97974 -Cycle: 65850, 19 Adsorbate Molecules, Total Energy: -48298.55117 -Cycle: 65900, 21 Adsorbate Molecules, Total Energy: -53586.95474 -Cycle: 65950, 22 Adsorbate Molecules, Total Energy: -55652.08837 -Cycle: 66000, 22 Adsorbate Molecules, Total Energy: -57457.81993 -Cycle: 66050, 23 Adsorbate Molecules, Total Energy: -60789.33753 -Cycle: 66100, 23 Adsorbate Molecules, Total Energy: -59973.77532 -Cycle: 66150, 20 Adsorbate Molecules, Total Energy: -54137.80479 -Cycle: 66200, 22 Adsorbate Molecules, Total Energy: -57548.83616 -Cycle: 66250, 22 Adsorbate Molecules, Total Energy: -58114.86364 -Cycle: 66300, 25 Adsorbate Molecules, Total Energy: -65631.32878 -Cycle: 66350, 25 Adsorbate Molecules, Total Energy: -65045.10370 -Cycle: 66400, 29 Adsorbate Molecules, Total Energy: -75706.43240 -Cycle: 66450, 27 Adsorbate Molecules, Total Energy: -71844.78427 -Cycle: 66500, 25 Adsorbate Molecules, Total Energy: -65944.28841 -Cycle: 66550, 27 Adsorbate Molecules, Total Energy: -67847.91126 -Cycle: 66600, 24 Adsorbate Molecules, Total Energy: -59588.30858 -Cycle: 66650, 21 Adsorbate Molecules, Total Energy: -51585.73265 -Cycle: 66700, 23 Adsorbate Molecules, Total Energy: -55232.79264 -Cycle: 66750, 23 Adsorbate Molecules, Total Energy: -55268.01375 -Cycle: 66800, 20 Adsorbate Molecules, Total Energy: -47952.88954 -Cycle: 66850, 22 Adsorbate Molecules, Total Energy: -51967.94636 -Cycle: 66900, 26 Adsorbate Molecules, Total Energy: -61153.01315 -Cycle: 66950, 25 Adsorbate Molecules, Total Energy: -59241.05946 -Cycle: 67000, 25 Adsorbate Molecules, Total Energy: -60014.08200 -Cycle: 67050, 25 Adsorbate Molecules, Total Energy: -58672.83860 -Cycle: 67100, 25 Adsorbate Molecules, Total Energy: -58930.22296 -Cycle: 67150, 27 Adsorbate Molecules, Total Energy: -67046.39838 -Cycle: 67200, 27 Adsorbate Molecules, Total Energy: -67534.89655 -Cycle: 67250, 26 Adsorbate Molecules, Total Energy: -65757.74341 -Cycle: 67300, 22 Adsorbate Molecules, Total Energy: -55774.53459 -Cycle: 67350, 20 Adsorbate Molecules, Total Energy: -50944.50573 -Cycle: 67400, 19 Adsorbate Molecules, Total Energy: -48543.63591 -Cycle: 67450, 19 Adsorbate Molecules, Total Energy: -47902.52344 -Cycle: 67500, 16 Adsorbate Molecules, Total Energy: -41110.34940 -Cycle: 67550, 16 Adsorbate Molecules, Total Energy: -40854.46786 -Cycle: 67600, 14 Adsorbate Molecules, Total Energy: -37018.90537 -Cycle: 67650, 13 Adsorbate Molecules, Total Energy: -34215.57480 -Cycle: 67700, 15 Adsorbate Molecules, Total Energy: -37862.46976 -Cycle: 67750, 20 Adsorbate Molecules, Total Energy: -49172.82388 -Cycle: 67800, 18 Adsorbate Molecules, Total Energy: -42585.26347 -Cycle: 67850, 18 Adsorbate Molecules, Total Energy: -43625.10025 -Cycle: 67900, 19 Adsorbate Molecules, Total Energy: -46906.96816 -Cycle: 67950, 21 Adsorbate Molecules, Total Energy: -52202.90362 -Cycle: 68000, 22 Adsorbate Molecules, Total Energy: -54332.34079 -Cycle: 68050, 20 Adsorbate Molecules, Total Energy: -47176.53697 -Cycle: 68100, 20 Adsorbate Molecules, Total Energy: -48478.36371 -Cycle: 68150, 18 Adsorbate Molecules, Total Energy: -45550.08769 -Cycle: 68200, 18 Adsorbate Molecules, Total Energy: -44341.78415 -Cycle: 68250, 19 Adsorbate Molecules, Total Energy: -45562.65505 -Cycle: 68300, 18 Adsorbate Molecules, Total Energy: -43898.71933 -Cycle: 68350, 18 Adsorbate Molecules, Total Energy: -41319.05763 -Cycle: 68400, 17 Adsorbate Molecules, Total Energy: -40136.73517 -Cycle: 68450, 16 Adsorbate Molecules, Total Energy: -36736.17262 -Cycle: 68500, 16 Adsorbate Molecules, Total Energy: -37044.77242 -Cycle: 68550, 17 Adsorbate Molecules, Total Energy: -40061.78758 -Cycle: 68600, 17 Adsorbate Molecules, Total Energy: -41462.49142 -Cycle: 68650, 15 Adsorbate Molecules, Total Energy: -37240.22000 -Cycle: 68700, 16 Adsorbate Molecules, Total Energy: -38874.76553 -Cycle: 68750, 16 Adsorbate Molecules, Total Energy: -36908.30301 -Cycle: 68800, 11 Adsorbate Molecules, Total Energy: -25545.86878 -Cycle: 68850, 15 Adsorbate Molecules, Total Energy: -35592.38258 -Cycle: 68900, 19 Adsorbate Molecules, Total Energy: -44567.97663 -Cycle: 68950, 15 Adsorbate Molecules, Total Energy: -33173.77126 -Cycle: 69000, 15 Adsorbate Molecules, Total Energy: -36178.42812 -Cycle: 69050, 15 Adsorbate Molecules, Total Energy: -36432.55908 -Cycle: 69100, 15 Adsorbate Molecules, Total Energy: -34556.84673 -Cycle: 69150, 17 Adsorbate Molecules, Total Energy: -37731.83103 -Cycle: 69200, 18 Adsorbate Molecules, Total Energy: -41235.78973 -Cycle: 69250, 19 Adsorbate Molecules, Total Energy: -43357.96117 -Cycle: 69300, 19 Adsorbate Molecules, Total Energy: -44178.76152 -Cycle: 69350, 20 Adsorbate Molecules, Total Energy: -47874.19637 -Cycle: 69400, 19 Adsorbate Molecules, Total Energy: -45133.39206 -Cycle: 69450, 17 Adsorbate Molecules, Total Energy: -40726.89221 -Cycle: 69500, 15 Adsorbate Molecules, Total Energy: -36469.59864 -Cycle: 69550, 15 Adsorbate Molecules, Total Energy: -36031.63703 -Cycle: 69600, 15 Adsorbate Molecules, Total Energy: -35946.56426 -Cycle: 69650, 15 Adsorbate Molecules, Total Energy: -36772.21259 -Cycle: 69700, 14 Adsorbate Molecules, Total Energy: -35644.51065 -Cycle: 69750, 13 Adsorbate Molecules, Total Energy: -30447.87144 -Cycle: 69800, 13 Adsorbate Molecules, Total Energy: -31590.94999 -Cycle: 69850, 14 Adsorbate Molecules, Total Energy: -34903.15019 -Cycle: 69900, 16 Adsorbate Molecules, Total Energy: -40550.09985 -Cycle: 69950, 14 Adsorbate Molecules, Total Energy: -36502.26261 -Cycle: 70000, 16 Adsorbate Molecules, Total Energy: -40656.29816 -Cycle: 70050, 14 Adsorbate Molecules, Total Energy: -34897.66561 -Cycle: 70100, 12 Adsorbate Molecules, Total Energy: -30515.66082 -Cycle: 70150, 13 Adsorbate Molecules, Total Energy: -33760.84835 -Cycle: 70200, 12 Adsorbate Molecules, Total Energy: -30999.99654 -Cycle: 70250, 14 Adsorbate Molecules, Total Energy: -34916.93864 -Cycle: 70300, 15 Adsorbate Molecules, Total Energy: -37966.22636 -Cycle: 70350, 17 Adsorbate Molecules, Total Energy: -43056.00890 -Cycle: 70400, 16 Adsorbate Molecules, Total Energy: -41094.00668 -Cycle: 70450, 16 Adsorbate Molecules, Total Energy: -40460.42848 -Cycle: 70500, 16 Adsorbate Molecules, Total Energy: -42887.22118 -Cycle: 70550, 17 Adsorbate Molecules, Total Energy: -42804.39907 -Cycle: 70600, 16 Adsorbate Molecules, Total Energy: -38945.52525 -Cycle: 70650, 15 Adsorbate Molecules, Total Energy: -36962.86334 -Cycle: 70700, 17 Adsorbate Molecules, Total Energy: -44405.67974 -Cycle: 70750, 18 Adsorbate Molecules, Total Energy: -45737.83359 -Cycle: 70800, 19 Adsorbate Molecules, Total Energy: -47569.97493 -Cycle: 70850, 18 Adsorbate Molecules, Total Energy: -45639.36264 -Cycle: 70900, 20 Adsorbate Molecules, Total Energy: -49568.76818 -Cycle: 70950, 21 Adsorbate Molecules, Total Energy: -50924.76153 -Cycle: 71000, 20 Adsorbate Molecules, Total Energy: -49849.30611 -Cycle: 71050, 21 Adsorbate Molecules, Total Energy: -52707.33587 -Cycle: 71100, 23 Adsorbate Molecules, Total Energy: -57153.75407 -Cycle: 71150, 22 Adsorbate Molecules, Total Energy: -54987.96901 -Cycle: 71200, 25 Adsorbate Molecules, Total Energy: -62313.65836 -Cycle: 71250, 25 Adsorbate Molecules, Total Energy: -62171.24130 -Cycle: 71300, 23 Adsorbate Molecules, Total Energy: -58064.92830 -Cycle: 71350, 22 Adsorbate Molecules, Total Energy: -55125.69732 -Cycle: 71400, 20 Adsorbate Molecules, Total Energy: -51052.59732 -Cycle: 71450, 22 Adsorbate Molecules, Total Energy: -55733.65447 -Cycle: 71500, 24 Adsorbate Molecules, Total Energy: -63216.55783 -Cycle: 71550, 28 Adsorbate Molecules, Total Energy: -72181.53998 -Cycle: 71600, 24 Adsorbate Molecules, Total Energy: -61023.62851 -Cycle: 71650, 25 Adsorbate Molecules, Total Energy: -60548.81791 -Cycle: 71700, 24 Adsorbate Molecules, Total Energy: -58340.51312 -Cycle: 71750, 20 Adsorbate Molecules, Total Energy: -49196.72872 -Cycle: 71800, 21 Adsorbate Molecules, Total Energy: -52838.51623 -Cycle: 71850, 20 Adsorbate Molecules, Total Energy: -50988.00359 -Cycle: 71900, 21 Adsorbate Molecules, Total Energy: -52771.10503 -Cycle: 71950, 21 Adsorbate Molecules, Total Energy: -54895.16248 -Cycle: 72000, 20 Adsorbate Molecules, Total Energy: -52667.56759 -Cycle: 72050, 19 Adsorbate Molecules, Total Energy: -50997.65209 -Cycle: 72100, 24 Adsorbate Molecules, Total Energy: -63795.95429 -Cycle: 72150, 23 Adsorbate Molecules, Total Energy: -61933.85282 -Cycle: 72200, 19 Adsorbate Molecules, Total Energy: -51293.15079 -Cycle: 72250, 17 Adsorbate Molecules, Total Energy: -47537.42753 -Cycle: 72300, 17 Adsorbate Molecules, Total Energy: -48026.71199 -Cycle: 72350, 17 Adsorbate Molecules, Total Energy: -48050.46920 -Cycle: 72400, 19 Adsorbate Molecules, Total Energy: -53476.98809 -Cycle: 72450, 18 Adsorbate Molecules, Total Energy: -50485.26167 -Cycle: 72500, 22 Adsorbate Molecules, Total Energy: -59117.19183 -Cycle: 72550, 20 Adsorbate Molecules, Total Energy: -52877.21013 -Cycle: 72600, 21 Adsorbate Molecules, Total Energy: -55992.37770 -Cycle: 72650, 23 Adsorbate Molecules, Total Energy: -61066.61738 -Cycle: 72700, 20 Adsorbate Molecules, Total Energy: -53603.45504 -Cycle: 72750, 23 Adsorbate Molecules, Total Energy: -60822.47429 -Cycle: 72800, 21 Adsorbate Molecules, Total Energy: -55580.15978 -Cycle: 72850, 22 Adsorbate Molecules, Total Energy: -56127.94277 -Cycle: 72900, 22 Adsorbate Molecules, Total Energy: -55484.83196 -Cycle: 72950, 20 Adsorbate Molecules, Total Energy: -50432.90208 -Cycle: 73000, 21 Adsorbate Molecules, Total Energy: -52660.32681 -Cycle: 73050, 20 Adsorbate Molecules, Total Energy: -51628.91624 -Cycle: 73100, 23 Adsorbate Molecules, Total Energy: -58349.34024 -Cycle: 73150, 20 Adsorbate Molecules, Total Energy: -51731.99278 -Cycle: 73200, 22 Adsorbate Molecules, Total Energy: -54259.47895 -Cycle: 73250, 21 Adsorbate Molecules, Total Energy: -52998.51693 -Cycle: 73300, 22 Adsorbate Molecules, Total Energy: -54873.13148 -Cycle: 73350, 20 Adsorbate Molecules, Total Energy: -50666.20356 -Cycle: 73400, 22 Adsorbate Molecules, Total Energy: -55539.90811 -Cycle: 73450, 22 Adsorbate Molecules, Total Energy: -58297.88620 -Cycle: 73500, 22 Adsorbate Molecules, Total Energy: -58031.18874 -Cycle: 73550, 23 Adsorbate Molecules, Total Energy: -59611.91726 -Cycle: 73600, 22 Adsorbate Molecules, Total Energy: -56441.16960 -Cycle: 73650, 21 Adsorbate Molecules, Total Energy: -55984.34964 -Cycle: 73700, 20 Adsorbate Molecules, Total Energy: -53901.36292 -Cycle: 73750, 21 Adsorbate Molecules, Total Energy: -55516.22180 -Cycle: 73800, 24 Adsorbate Molecules, Total Energy: -62973.04379 -Cycle: 73850, 26 Adsorbate Molecules, Total Energy: -66719.91572 -Cycle: 73900, 26 Adsorbate Molecules, Total Energy: -66852.98606 -Cycle: 73950, 27 Adsorbate Molecules, Total Energy: -69913.24468 -Cycle: 74000, 31 Adsorbate Molecules, Total Energy: -79915.88364 -Cycle: 74050, 29 Adsorbate Molecules, Total Energy: -73914.63149 -Cycle: 74100, 30 Adsorbate Molecules, Total Energy: -76737.45212 -Cycle: 74150, 31 Adsorbate Molecules, Total Energy: -79376.30066 -Cycle: 74200, 30 Adsorbate Molecules, Total Energy: -77489.94230 -Cycle: 74250, 28 Adsorbate Molecules, Total Energy: -72212.48856 -Cycle: 74300, 25 Adsorbate Molecules, Total Energy: -65694.50425 -Cycle: 74350, 28 Adsorbate Molecules, Total Energy: -70897.71636 -Cycle: 74400, 25 Adsorbate Molecules, Total Energy: -64481.52472 -Cycle: 74450, 23 Adsorbate Molecules, Total Energy: -59570.94559 -Cycle: 74500, 22 Adsorbate Molecules, Total Energy: -55997.01110 -Cycle: 74550, 21 Adsorbate Molecules, Total Energy: -53823.34840 -Cycle: 74600, 21 Adsorbate Molecules, Total Energy: -52334.86838 -Cycle: 74650, 22 Adsorbate Molecules, Total Energy: -56522.92898 -Cycle: 74700, 21 Adsorbate Molecules, Total Energy: -54038.17951 -Cycle: 74750, 19 Adsorbate Molecules, Total Energy: -48021.18974 -Cycle: 74800, 19 Adsorbate Molecules, Total Energy: -45928.36836 -Cycle: 74850, 19 Adsorbate Molecules, Total Energy: -44260.99642 -Cycle: 74900, 17 Adsorbate Molecules, Total Energy: -43492.06780 -Cycle: 74950, 19 Adsorbate Molecules, Total Energy: -47889.56818 -Cycle: 75000, 18 Adsorbate Molecules, Total Energy: -44771.17453 -Cycle: 75050, 17 Adsorbate Molecules, Total Energy: -42564.47530 -Cycle: 75100, 18 Adsorbate Molecules, Total Energy: -45828.61142 -Cycle: 75150, 17 Adsorbate Molecules, Total Energy: -43653.67981 -Cycle: 75200, 18 Adsorbate Molecules, Total Energy: -44982.64757 -Cycle: 75250, 20 Adsorbate Molecules, Total Energy: -49859.33425 -Cycle: 75300, 21 Adsorbate Molecules, Total Energy: -52422.08064 -Cycle: 75350, 20 Adsorbate Molecules, Total Energy: -49810.87031 -Cycle: 75400, 18 Adsorbate Molecules, Total Energy: -45728.97887 -Cycle: 75450, 19 Adsorbate Molecules, Total Energy: -47667.85606 -Cycle: 75500, 19 Adsorbate Molecules, Total Energy: -48680.59173 -Cycle: 75550, 22 Adsorbate Molecules, Total Energy: -56476.82456 -Cycle: 75600, 21 Adsorbate Molecules, Total Energy: -54061.21917 -Cycle: 75650, 21 Adsorbate Molecules, Total Energy: -53312.71935 -Cycle: 75700, 25 Adsorbate Molecules, Total Energy: -62049.20926 -Cycle: 75750, 25 Adsorbate Molecules, Total Energy: -64040.33201 -Cycle: 75800, 22 Adsorbate Molecules, Total Energy: -57169.18065 -Cycle: 75850, 20 Adsorbate Molecules, Total Energy: -52409.83239 -Cycle: 75900, 20 Adsorbate Molecules, Total Energy: -52666.20431 -Cycle: 75950, 20 Adsorbate Molecules, Total Energy: -52016.90401 -Cycle: 76000, 19 Adsorbate Molecules, Total Energy: -50041.22103 -Cycle: 76050, 23 Adsorbate Molecules, Total Energy: -57766.41425 -Cycle: 76100, 23 Adsorbate Molecules, Total Energy: -56627.90639 -Cycle: 76150, 19 Adsorbate Molecules, Total Energy: -46834.12554 -Cycle: 76200, 19 Adsorbate Molecules, Total Energy: -47596.15760 -Cycle: 76250, 19 Adsorbate Molecules, Total Energy: -47396.41592 -Cycle: 76300, 18 Adsorbate Molecules, Total Energy: -43695.72525 -Cycle: 76350, 19 Adsorbate Molecules, Total Energy: -47961.99537 -Cycle: 76400, 17 Adsorbate Molecules, Total Energy: -42897.49849 -Cycle: 76450, 18 Adsorbate Molecules, Total Energy: -44561.07082 -Cycle: 76500, 22 Adsorbate Molecules, Total Energy: -53802.13863 -Cycle: 76550, 18 Adsorbate Molecules, Total Energy: -44592.98487 -Cycle: 76600, 18 Adsorbate Molecules, Total Energy: -42304.31186 -Cycle: 76650, 17 Adsorbate Molecules, Total Energy: -41063.60460 -Cycle: 76700, 16 Adsorbate Molecules, Total Energy: -39498.38245 -Cycle: 76750, 14 Adsorbate Molecules, Total Energy: -36112.91337 -Cycle: 76800, 14 Adsorbate Molecules, Total Energy: -36853.65417 -Cycle: 76850, 13 Adsorbate Molecules, Total Energy: -35713.71340 -Cycle: 76900, 13 Adsorbate Molecules, Total Energy: -35440.52053 -Cycle: 76950, 11 Adsorbate Molecules, Total Energy: -30467.75411 -Cycle: 77000, 11 Adsorbate Molecules, Total Energy: -30147.39837 -Cycle: 77050, 13 Adsorbate Molecules, Total Energy: -33546.71958 -Cycle: 77100, 13 Adsorbate Molecules, Total Energy: -33981.35538 -Cycle: 77150, 16 Adsorbate Molecules, Total Energy: -41141.86963 -Cycle: 77200, 16 Adsorbate Molecules, Total Energy: -40997.10354 -Cycle: 77250, 17 Adsorbate Molecules, Total Energy: -43180.39074 -Cycle: 77300, 18 Adsorbate Molecules, Total Energy: -44796.91809 -Cycle: 77350, 17 Adsorbate Molecules, Total Energy: -41656.56378 -Cycle: 77400, 19 Adsorbate Molecules, Total Energy: -46288.63135 -Cycle: 77450, 22 Adsorbate Molecules, Total Energy: -53598.55989 -Cycle: 77500, 22 Adsorbate Molecules, Total Energy: -53108.39958 -Cycle: 77550, 22 Adsorbate Molecules, Total Energy: -53500.75758 -Cycle: 77600, 22 Adsorbate Molecules, Total Energy: -53583.22243 -Cycle: 77650, 19 Adsorbate Molecules, Total Energy: -46712.06154 -Cycle: 77700, 21 Adsorbate Molecules, Total Energy: -49815.66592 -Cycle: 77750, 21 Adsorbate Molecules, Total Energy: -49560.26401 -Cycle: 77800, 21 Adsorbate Molecules, Total Energy: -50408.61840 -Cycle: 77850, 22 Adsorbate Molecules, Total Energy: -54732.35781 -Cycle: 77900, 21 Adsorbate Molecules, Total Energy: -52214.60773 -Cycle: 77950, 20 Adsorbate Molecules, Total Energy: -50041.37958 -Cycle: 78000, 20 Adsorbate Molecules, Total Energy: -49617.65596 -Cycle: 78050, 19 Adsorbate Molecules, Total Energy: -45892.73374 -Cycle: 78100, 18 Adsorbate Molecules, Total Energy: -44496.21184 -Cycle: 78150, 17 Adsorbate Molecules, Total Energy: -43457.97797 -Cycle: 78200, 19 Adsorbate Molecules, Total Energy: -46311.61201 -Cycle: 78250, 18 Adsorbate Molecules, Total Energy: -43467.56213 -Cycle: 78300, 19 Adsorbate Molecules, Total Energy: -47043.56355 -Cycle: 78350, 21 Adsorbate Molecules, Total Energy: -52250.88045 -Cycle: 78400, 20 Adsorbate Molecules, Total Energy: -46983.27330 -Cycle: 78450, 19 Adsorbate Molecules, Total Energy: -45042.83397 -Cycle: 78500, 21 Adsorbate Molecules, Total Energy: -52229.74142 -Cycle: 78550, 17 Adsorbate Molecules, Total Energy: -42708.66928 -Cycle: 78600, 14 Adsorbate Molecules, Total Energy: -35790.15208 -Cycle: 78650, 14 Adsorbate Molecules, Total Energy: -35551.58814 -Cycle: 78700, 17 Adsorbate Molecules, Total Energy: -43038.29896 -Cycle: 78750, 18 Adsorbate Molecules, Total Energy: -46508.43157 -Cycle: 78800, 19 Adsorbate Molecules, Total Energy: -47331.20370 -Cycle: 78850, 17 Adsorbate Molecules, Total Energy: -41616.56705 -Cycle: 78900, 14 Adsorbate Molecules, Total Energy: -34712.81427 -Cycle: 78950, 15 Adsorbate Molecules, Total Energy: -37394.95638 -Cycle: 79000, 16 Adsorbate Molecules, Total Energy: -39198.96051 -Cycle: 79050, 18 Adsorbate Molecules, Total Energy: -44301.36897 -Cycle: 79100, 16 Adsorbate Molecules, Total Energy: -39094.39253 -Cycle: 79150, 16 Adsorbate Molecules, Total Energy: -40501.02432 -Cycle: 79200, 16 Adsorbate Molecules, Total Energy: -40022.43410 -Cycle: 79250, 16 Adsorbate Molecules, Total Energy: -39889.84680 -Cycle: 79300, 15 Adsorbate Molecules, Total Energy: -37279.18976 -Cycle: 79350, 16 Adsorbate Molecules, Total Energy: -38359.85281 -Cycle: 79400, 15 Adsorbate Molecules, Total Energy: -34871.28336 -Cycle: 79450, 10 Adsorbate Molecules, Total Energy: -25060.35933 -Cycle: 79500, 10 Adsorbate Molecules, Total Energy: -24934.39798 -Cycle: 79550, 14 Adsorbate Molecules, Total Energy: -33835.84452 -Cycle: 79600, 14 Adsorbate Molecules, Total Energy: -33459.26782 -Cycle: 79650, 18 Adsorbate Molecules, Total Energy: -43443.81884 -Cycle: 79700, 16 Adsorbate Molecules, Total Energy: -39382.35268 -Cycle: 79750, 17 Adsorbate Molecules, Total Energy: -40457.25325 -Cycle: 79800, 16 Adsorbate Molecules, Total Energy: -38186.59939 -Cycle: 79850, 18 Adsorbate Molecules, Total Energy: -43028.93791 -Cycle: 79900, 17 Adsorbate Molecules, Total Energy: -43553.43243 -Cycle: 79950, 16 Adsorbate Molecules, Total Energy: -40572.41528 -Cycle: 80000, 20 Adsorbate Molecules, Total Energy: -50513.34181 -Cycle: 80050, 21 Adsorbate Molecules, Total Energy: -51864.81633 -Cycle: 80100, 24 Adsorbate Molecules, Total Energy: -59648.95965 -Cycle: 80150, 22 Adsorbate Molecules, Total Energy: -57277.35219 -Cycle: 80200, 23 Adsorbate Molecules, Total Energy: -59462.36623 -Cycle: 80250, 27 Adsorbate Molecules, Total Energy: -67159.02200 -Cycle: 80300, 29 Adsorbate Molecules, Total Energy: -71805.64943 -Cycle: 80350, 25 Adsorbate Molecules, Total Energy: -63670.84138 -Cycle: 80400, 28 Adsorbate Molecules, Total Energy: -69571.98980 -Cycle: 80450, 28 Adsorbate Molecules, Total Energy: -68634.22683 -Cycle: 80500, 25 Adsorbate Molecules, Total Energy: -62900.66896 -Cycle: 80550, 27 Adsorbate Molecules, Total Energy: -66982.64052 -Cycle: 80600, 28 Adsorbate Molecules, Total Energy: -69844.02777 -Cycle: 80650, 27 Adsorbate Molecules, Total Energy: -67290.12885 -Cycle: 80700, 26 Adsorbate Molecules, Total Energy: -66393.17633 -Cycle: 80750, 26 Adsorbate Molecules, Total Energy: -66186.87273 -Cycle: 80800, 25 Adsorbate Molecules, Total Energy: -63822.81976 -Cycle: 80850, 24 Adsorbate Molecules, Total Energy: -61084.62521 -Cycle: 80900, 25 Adsorbate Molecules, Total Energy: -62420.38573 -Cycle: 80950, 25 Adsorbate Molecules, Total Energy: -63678.45663 -Cycle: 81000, 25 Adsorbate Molecules, Total Energy: -63106.48749 -Cycle: 81050, 24 Adsorbate Molecules, Total Energy: -61595.49665 -Cycle: 81100, 23 Adsorbate Molecules, Total Energy: -56014.64423 -Cycle: 81150, 24 Adsorbate Molecules, Total Energy: -58779.40938 -Cycle: 81200, 20 Adsorbate Molecules, Total Energy: -51159.30049 -Cycle: 81250, 22 Adsorbate Molecules, Total Energy: -57190.57686 -Cycle: 81300, 21 Adsorbate Molecules, Total Energy: -55317.56757 -Cycle: 81350, 23 Adsorbate Molecules, Total Energy: -57951.32498 -Cycle: 81400, 22 Adsorbate Molecules, Total Energy: -56030.84940 -Cycle: 81450, 24 Adsorbate Molecules, Total Energy: -60666.20043 -Cycle: 81500, 22 Adsorbate Molecules, Total Energy: -56964.55182 -Cycle: 81550, 21 Adsorbate Molecules, Total Energy: -54209.99217 -Cycle: 81600, 20 Adsorbate Molecules, Total Energy: -51521.75236 -Cycle: 81650, 23 Adsorbate Molecules, Total Energy: -57056.85263 -Cycle: 81700, 26 Adsorbate Molecules, Total Energy: -62094.25188 -Cycle: 81750, 23 Adsorbate Molecules, Total Energy: -55384.97183 -Cycle: 81800, 22 Adsorbate Molecules, Total Energy: -53554.34483 -Cycle: 81850, 20 Adsorbate Molecules, Total Energy: -48273.87879 -Cycle: 81900, 19 Adsorbate Molecules, Total Energy: -45695.56158 -Cycle: 81950, 17 Adsorbate Molecules, Total Energy: -41381.08830 -Cycle: 82000, 17 Adsorbate Molecules, Total Energy: -41175.33389 -Cycle: 82050, 17 Adsorbate Molecules, Total Energy: -41751.87300 -Cycle: 82100, 18 Adsorbate Molecules, Total Energy: -44141.78201 -Cycle: 82150, 20 Adsorbate Molecules, Total Energy: -48244.89412 -Cycle: 82200, 18 Adsorbate Molecules, Total Energy: -43328.19892 -Cycle: 82250, 21 Adsorbate Molecules, Total Energy: -50652.96261 -Cycle: 82300, 21 Adsorbate Molecules, Total Energy: -48476.85669 -Cycle: 82350, 22 Adsorbate Molecules, Total Energy: -50785.03230 -Cycle: 82400, 18 Adsorbate Molecules, Total Energy: -43173.14947 -Cycle: 82450, 18 Adsorbate Molecules, Total Energy: -41127.28325 -Cycle: 82500, 21 Adsorbate Molecules, Total Energy: -46952.39734 -Cycle: 82550, 20 Adsorbate Molecules, Total Energy: -48721.26624 -Cycle: 82600, 23 Adsorbate Molecules, Total Energy: -56553.39088 -Cycle: 82650, 24 Adsorbate Molecules, Total Energy: -60136.12775 -Cycle: 82700, 20 Adsorbate Molecules, Total Energy: -52158.66919 -Cycle: 82750, 21 Adsorbate Molecules, Total Energy: -54344.65478 -Cycle: 82800, 21 Adsorbate Molecules, Total Energy: -54667.73327 -Cycle: 82850, 21 Adsorbate Molecules, Total Energy: -54374.83537 -Cycle: 82900, 21 Adsorbate Molecules, Total Energy: -54373.93056 -Cycle: 82950, 20 Adsorbate Molecules, Total Energy: -52016.71381 -Cycle: 83000, 20 Adsorbate Molecules, Total Energy: -53325.59195 -Cycle: 83050, 22 Adsorbate Molecules, Total Energy: -57901.69444 -Cycle: 83100, 24 Adsorbate Molecules, Total Energy: -61527.00392 -Cycle: 83150, 22 Adsorbate Molecules, Total Energy: -58070.65813 -Cycle: 83200, 23 Adsorbate Molecules, Total Energy: -59806.11050 -Cycle: 83250, 22 Adsorbate Molecules, Total Energy: -57592.79518 -Cycle: 83300, 25 Adsorbate Molecules, Total Energy: -64946.64393 -Cycle: 83350, 25 Adsorbate Molecules, Total Energy: -64558.49592 -Cycle: 83400, 23 Adsorbate Molecules, Total Energy: -60000.31811 -Cycle: 83450, 20 Adsorbate Molecules, Total Energy: -52807.20228 -Cycle: 83500, 19 Adsorbate Molecules, Total Energy: -50978.73409 -Cycle: 83550, 18 Adsorbate Molecules, Total Energy: -46820.70107 -Cycle: 83600, 22 Adsorbate Molecules, Total Energy: -56079.77248 -Cycle: 83650, 24 Adsorbate Molecules, Total Energy: -59974.34022 -Cycle: 83700, 25 Adsorbate Molecules, Total Energy: -61526.32505 -Cycle: 83750, 24 Adsorbate Molecules, Total Energy: -60460.78026 -Cycle: 83800, 23 Adsorbate Molecules, Total Energy: -57424.91122 -Cycle: 83850, 23 Adsorbate Molecules, Total Energy: -56136.48405 -Cycle: 83900, 21 Adsorbate Molecules, Total Energy: -54080.99235 -Cycle: 83950, 21 Adsorbate Molecules, Total Energy: -52790.57531 -Cycle: 84000, 18 Adsorbate Molecules, Total Energy: -44575.90954 -Cycle: 84050, 21 Adsorbate Molecules, Total Energy: -51964.56344 -Cycle: 84100, 22 Adsorbate Molecules, Total Energy: -53652.99515 -Cycle: 84150, 21 Adsorbate Molecules, Total Energy: -54350.86145 -Cycle: 84200, 22 Adsorbate Molecules, Total Energy: -56232.03629 -Cycle: 84250, 21 Adsorbate Molecules, Total Energy: -52976.31037 -Cycle: 84300, 21 Adsorbate Molecules, Total Energy: -53035.57199 -Cycle: 84350, 23 Adsorbate Molecules, Total Energy: -57753.24128 -Cycle: 84400, 23 Adsorbate Molecules, Total Energy: -59227.42462 -Cycle: 84450, 19 Adsorbate Molecules, Total Energy: -50402.29131 -Cycle: 84500, 20 Adsorbate Molecules, Total Energy: -50779.06469 -Cycle: 84550, 20 Adsorbate Molecules, Total Energy: -51143.75745 -Cycle: 84600, 18 Adsorbate Molecules, Total Energy: -44944.65528 -Cycle: 84650, 17 Adsorbate Molecules, Total Energy: -42748.86723 -Cycle: 84700, 17 Adsorbate Molecules, Total Energy: -44341.23857 -Cycle: 84750, 20 Adsorbate Molecules, Total Energy: -51414.90392 -Cycle: 84800, 17 Adsorbate Molecules, Total Energy: -43960.69012 -Cycle: 84850, 20 Adsorbate Molecules, Total Energy: -51792.58345 -Cycle: 84900, 20 Adsorbate Molecules, Total Energy: -52489.10078 -Cycle: 84950, 20 Adsorbate Molecules, Total Energy: -53021.16372 -Cycle: 85000, 23 Adsorbate Molecules, Total Energy: -58751.81899 -Cycle: 85050, 20 Adsorbate Molecules, Total Energy: -51814.86409 -Cycle: 85100, 19 Adsorbate Molecules, Total Energy: -48893.41830 -Cycle: 85150, 21 Adsorbate Molecules, Total Energy: -53980.11835 -Cycle: 85200, 21 Adsorbate Molecules, Total Energy: -53633.99430 -Cycle: 85250, 22 Adsorbate Molecules, Total Energy: -55882.75905 -Cycle: 85300, 18 Adsorbate Molecules, Total Energy: -49379.81561 -Cycle: 85350, 20 Adsorbate Molecules, Total Energy: -54095.40593 -Cycle: 85400, 22 Adsorbate Molecules, Total Energy: -58194.44187 -Cycle: 85450, 21 Adsorbate Molecules, Total Energy: -55687.33391 -Cycle: 85500, 19 Adsorbate Molecules, Total Energy: -50613.19900 -Cycle: 85550, 20 Adsorbate Molecules, Total Energy: -51089.52027 -Cycle: 85600, 18 Adsorbate Molecules, Total Energy: -47519.05543 -Cycle: 85650, 19 Adsorbate Molecules, Total Energy: -47807.28726 -Cycle: 85700, 19 Adsorbate Molecules, Total Energy: -46576.50864 -Cycle: 85750, 21 Adsorbate Molecules, Total Energy: -51333.07952 -Cycle: 85800, 23 Adsorbate Molecules, Total Energy: -55905.09314 -Cycle: 85850, 27 Adsorbate Molecules, Total Energy: -66052.77074 -Cycle: 85900, 27 Adsorbate Molecules, Total Energy: -66698.99198 -Cycle: 85950, 27 Adsorbate Molecules, Total Energy: -65993.59930 -Cycle: 86000, 27 Adsorbate Molecules, Total Energy: -66686.10993 -Cycle: 86050, 25 Adsorbate Molecules, Total Energy: -60878.14855 -Cycle: 86100, 23 Adsorbate Molecules, Total Energy: -57990.27365 -Cycle: 86150, 23 Adsorbate Molecules, Total Energy: -56738.62719 -Cycle: 86200, 24 Adsorbate Molecules, Total Energy: -57795.93205 -Cycle: 86250, 24 Adsorbate Molecules, Total Energy: -57187.55842 -Cycle: 86300, 22 Adsorbate Molecules, Total Energy: -54851.67227 -Cycle: 86350, 22 Adsorbate Molecules, Total Energy: -55881.30751 -Cycle: 86400, 17 Adsorbate Molecules, Total Energy: -42329.07582 -Cycle: 86450, 19 Adsorbate Molecules, Total Energy: -46556.99744 -Cycle: 86500, 18 Adsorbate Molecules, Total Energy: -44194.23408 -Cycle: 86550, 12 Adsorbate Molecules, Total Energy: -30523.59358 -Cycle: 86600, 15 Adsorbate Molecules, Total Energy: -36465.80794 -Cycle: 86650, 16 Adsorbate Molecules, Total Energy: -39915.10069 -Cycle: 86700, 17 Adsorbate Molecules, Total Energy: -41746.44423 -Cycle: 86750, 16 Adsorbate Molecules, Total Energy: -40318.68639 -Cycle: 86800, 15 Adsorbate Molecules, Total Energy: -36614.96058 -Cycle: 86850, 15 Adsorbate Molecules, Total Energy: -37159.82553 -Cycle: 86900, 14 Adsorbate Molecules, Total Energy: -35625.44519 -Cycle: 86950, 17 Adsorbate Molecules, Total Energy: -43759.40850 -Cycle: 87000, 18 Adsorbate Molecules, Total Energy: -46306.55675 -Cycle: 87050, 16 Adsorbate Molecules, Total Energy: -41643.96367 -Cycle: 87100, 16 Adsorbate Molecules, Total Energy: -40136.23166 -Cycle: 87150, 16 Adsorbate Molecules, Total Energy: -40129.63928 -Cycle: 87200, 18 Adsorbate Molecules, Total Energy: -45299.48146 -Cycle: 87250, 20 Adsorbate Molecules, Total Energy: -50058.99599 -Cycle: 87300, 17 Adsorbate Molecules, Total Energy: -43395.52902 -Cycle: 87350, 16 Adsorbate Molecules, Total Energy: -40555.96686 -Cycle: 87400, 20 Adsorbate Molecules, Total Energy: -50770.16409 -Cycle: 87450, 20 Adsorbate Molecules, Total Energy: -49979.37153 -Cycle: 87500, 19 Adsorbate Molecules, Total Energy: -48619.92984 -Cycle: 87550, 19 Adsorbate Molecules, Total Energy: -50068.25200 -Cycle: 87600, 19 Adsorbate Molecules, Total Energy: -48045.78400 -Cycle: 87650, 19 Adsorbate Molecules, Total Energy: -48405.60176 -Cycle: 87700, 21 Adsorbate Molecules, Total Energy: -52022.57535 -Cycle: 87750, 20 Adsorbate Molecules, Total Energy: -48164.79721 -Cycle: 87800, 16 Adsorbate Molecules, Total Energy: -40161.33057 -Cycle: 87850, 20 Adsorbate Molecules, Total Energy: -50883.90908 -Cycle: 87900, 21 Adsorbate Molecules, Total Energy: -52876.27234 -Cycle: 87950, 19 Adsorbate Molecules, Total Energy: -47011.13125 -Cycle: 88000, 19 Adsorbate Molecules, Total Energy: -46776.71720 -Cycle: 88050, 20 Adsorbate Molecules, Total Energy: -50927.01184 -Cycle: 88100, 20 Adsorbate Molecules, Total Energy: -50446.57908 -Cycle: 88150, 21 Adsorbate Molecules, Total Energy: -51310.09763 -Cycle: 88200, 20 Adsorbate Molecules, Total Energy: -49023.17099 -Cycle: 88250, 17 Adsorbate Molecules, Total Energy: -43095.81443 -Cycle: 88300, 15 Adsorbate Molecules, Total Energy: -37691.69452 -Cycle: 88350, 16 Adsorbate Molecules, Total Energy: -39623.18206 -Cycle: 88400, 19 Adsorbate Molecules, Total Energy: -47484.50381 -Cycle: 88450, 18 Adsorbate Molecules, Total Energy: -44514.83801 -Cycle: 88500, 19 Adsorbate Molecules, Total Energy: -47569.99600 -Cycle: 88550, 21 Adsorbate Molecules, Total Energy: -51130.68894 -Cycle: 88600, 20 Adsorbate Molecules, Total Energy: -48926.90029 -Cycle: 88650, 22 Adsorbate Molecules, Total Energy: -53387.65627 -Cycle: 88700, 25 Adsorbate Molecules, Total Energy: -58978.48805 -Cycle: 88750, 23 Adsorbate Molecules, Total Energy: -54816.95580 -Cycle: 88800, 23 Adsorbate Molecules, Total Energy: -54781.88519 -Cycle: 88850, 16 Adsorbate Molecules, Total Energy: -39662.60781 -Cycle: 88900, 15 Adsorbate Molecules, Total Energy: -35906.91424 -Cycle: 88950, 16 Adsorbate Molecules, Total Energy: -39862.47964 -Cycle: 89000, 16 Adsorbate Molecules, Total Energy: -40330.11030 -Cycle: 89050, 15 Adsorbate Molecules, Total Energy: -37635.16609 -Cycle: 89100, 14 Adsorbate Molecules, Total Energy: -35965.98433 -Cycle: 89150, 16 Adsorbate Molecules, Total Energy: -40713.68578 -Cycle: 89200, 19 Adsorbate Molecules, Total Energy: -47436.32258 -Cycle: 89250, 19 Adsorbate Molecules, Total Energy: -48510.95216 -Cycle: 89300, 20 Adsorbate Molecules, Total Energy: -50572.28925 -Cycle: 89350, 21 Adsorbate Molecules, Total Energy: -53551.40437 -Cycle: 89400, 21 Adsorbate Molecules, Total Energy: -52750.88151 -Cycle: 89450, 23 Adsorbate Molecules, Total Energy: -56715.07465 -Cycle: 89500, 23 Adsorbate Molecules, Total Energy: -57070.96032 -Cycle: 89550, 24 Adsorbate Molecules, Total Energy: -55894.79390 -Cycle: 89600, 25 Adsorbate Molecules, Total Energy: -58371.17657 -Cycle: 89650, 22 Adsorbate Molecules, Total Energy: -49599.45273 -Cycle: 89700, 22 Adsorbate Molecules, Total Energy: -51267.01965 -Cycle: 89750, 18 Adsorbate Molecules, Total Energy: -42028.31116 -Cycle: 89800, 19 Adsorbate Molecules, Total Energy: -46481.65394 -Cycle: 89850, 19 Adsorbate Molecules, Total Energy: -46878.63071 -Cycle: 89900, 15 Adsorbate Molecules, Total Energy: -37959.17484 -Cycle: 89950, 15 Adsorbate Molecules, Total Energy: -37958.37508 -Cycle: 90000, 15 Adsorbate Molecules, Total Energy: -36592.10530 -Cycle: 90050, 13 Adsorbate Molecules, Total Energy: -33987.01639 -Cycle: 90100, 14 Adsorbate Molecules, Total Energy: -36407.03320 -Cycle: 90150, 14 Adsorbate Molecules, Total Energy: -36970.22123 -Cycle: 90200, 16 Adsorbate Molecules, Total Energy: -42042.91279 -Cycle: 90250, 18 Adsorbate Molecules, Total Energy: -45861.54072 -Cycle: 90300, 17 Adsorbate Molecules, Total Energy: -42713.98038 -Cycle: 90350, 18 Adsorbate Molecules, Total Energy: -45254.44562 -Cycle: 90400, 19 Adsorbate Molecules, Total Energy: -46671.71902 -Cycle: 90450, 18 Adsorbate Molecules, Total Energy: -43881.14575 -Cycle: 90500, 18 Adsorbate Molecules, Total Energy: -44175.99758 -Cycle: 90550, 22 Adsorbate Molecules, Total Energy: -55204.91946 -Cycle: 90600, 20 Adsorbate Molecules, Total Energy: -51135.64395 -Cycle: 90650, 18 Adsorbate Molecules, Total Energy: -47262.56947 -Cycle: 90700, 21 Adsorbate Molecules, Total Energy: -53463.90098 -Cycle: 90750, 19 Adsorbate Molecules, Total Energy: -48700.29807 -Cycle: 90800, 15 Adsorbate Molecules, Total Energy: -37816.14052 -Cycle: 90850, 17 Adsorbate Molecules, Total Energy: -42999.23816 -Cycle: 90900, 18 Adsorbate Molecules, Total Energy: -44050.22303 -Cycle: 90950, 19 Adsorbate Molecules, Total Energy: -46453.75429 -Cycle: 91000, 17 Adsorbate Molecules, Total Energy: -41583.87896 -Cycle: 91050, 19 Adsorbate Molecules, Total Energy: -45026.52860 -Cycle: 91100, 20 Adsorbate Molecules, Total Energy: -46438.54395 -Cycle: 91150, 19 Adsorbate Molecules, Total Energy: -43934.73500 -Cycle: 91200, 18 Adsorbate Molecules, Total Energy: -42676.69015 -Cycle: 91250, 17 Adsorbate Molecules, Total Energy: -41579.23379 -Cycle: 91300, 19 Adsorbate Molecules, Total Energy: -47266.95244 -Cycle: 91350, 18 Adsorbate Molecules, Total Energy: -44665.52395 -Cycle: 91400, 18 Adsorbate Molecules, Total Energy: -46044.52725 -Cycle: 91450, 17 Adsorbate Molecules, Total Energy: -43471.96232 -Cycle: 91500, 18 Adsorbate Molecules, Total Energy: -45145.63805 -Cycle: 91550, 19 Adsorbate Molecules, Total Energy: -48033.70921 -Cycle: 91600, 19 Adsorbate Molecules, Total Energy: -46845.96403 -Cycle: 91650, 21 Adsorbate Molecules, Total Energy: -49770.35877 -Cycle: 91700, 25 Adsorbate Molecules, Total Energy: -58341.59716 -Cycle: 91750, 23 Adsorbate Molecules, Total Energy: -55918.05804 -Cycle: 91800, 20 Adsorbate Molecules, Total Energy: -48776.08720 -Cycle: 91850, 22 Adsorbate Molecules, Total Energy: -53809.83706 -Cycle: 91900, 22 Adsorbate Molecules, Total Energy: -52862.01867 -Cycle: 91950, 22 Adsorbate Molecules, Total Energy: -53690.65183 -Cycle: 92000, 21 Adsorbate Molecules, Total Energy: -51880.62319 -Cycle: 92050, 20 Adsorbate Molecules, Total Energy: -48481.58302 -Cycle: 92100, 18 Adsorbate Molecules, Total Energy: -43728.22622 -Cycle: 92150, 18 Adsorbate Molecules, Total Energy: -43932.91380 -Cycle: 92200, 22 Adsorbate Molecules, Total Energy: -51616.62995 -Cycle: 92250, 20 Adsorbate Molecules, Total Energy: -49115.61774 -Cycle: 92300, 21 Adsorbate Molecules, Total Energy: -51244.54121 -Cycle: 92350, 18 Adsorbate Molecules, Total Energy: -45793.68931 -Cycle: 92400, 20 Adsorbate Molecules, Total Energy: -49893.65034 -Cycle: 92450, 20 Adsorbate Molecules, Total Energy: -50715.05842 -Cycle: 92500, 20 Adsorbate Molecules, Total Energy: -50156.62677 -Cycle: 92550, 19 Adsorbate Molecules, Total Energy: -49036.82292 -Cycle: 92600, 20 Adsorbate Molecules, Total Energy: -50746.70864 -Cycle: 92650, 23 Adsorbate Molecules, Total Energy: -58791.60076 -Cycle: 92700, 27 Adsorbate Molecules, Total Energy: -69445.30612 -Cycle: 92750, 29 Adsorbate Molecules, Total Energy: -73666.79031 -Cycle: 92800, 27 Adsorbate Molecules, Total Energy: -68472.18892 -Cycle: 92850, 26 Adsorbate Molecules, Total Energy: -66951.15357 -Cycle: 92900, 26 Adsorbate Molecules, Total Energy: -67266.10474 -Cycle: 92950, 26 Adsorbate Molecules, Total Energy: -66273.51875 -Cycle: 93000, 26 Adsorbate Molecules, Total Energy: -66300.34462 -Cycle: 93050, 24 Adsorbate Molecules, Total Energy: -59299.08447 -Cycle: 93100, 25 Adsorbate Molecules, Total Energy: -63239.93170 -Cycle: 93150, 24 Adsorbate Molecules, Total Energy: -62314.55814 -Cycle: 93200, 25 Adsorbate Molecules, Total Energy: -64490.21197 -Cycle: 93250, 26 Adsorbate Molecules, Total Energy: -65599.10309 -Cycle: 93300, 25 Adsorbate Molecules, Total Energy: -64874.03892 -Cycle: 93350, 23 Adsorbate Molecules, Total Energy: -60258.69099 -Cycle: 93400, 24 Adsorbate Molecules, Total Energy: -62924.23072 -Cycle: 93450, 25 Adsorbate Molecules, Total Energy: -65133.83733 -Cycle: 93500, 25 Adsorbate Molecules, Total Energy: -65218.19104 -Cycle: 93550, 22 Adsorbate Molecules, Total Energy: -57634.46023 -Cycle: 93600, 22 Adsorbate Molecules, Total Energy: -57313.95893 -Cycle: 93650, 21 Adsorbate Molecules, Total Energy: -54820.68172 -Cycle: 93700, 21 Adsorbate Molecules, Total Energy: -54658.16964 -Cycle: 93750, 19 Adsorbate Molecules, Total Energy: -48351.97877 -Cycle: 93800, 19 Adsorbate Molecules, Total Energy: -49159.92415 -Cycle: 93850, 19 Adsorbate Molecules, Total Energy: -48949.60472 -Cycle: 93900, 18 Adsorbate Molecules, Total Energy: -46988.38802 -Cycle: 93950, 19 Adsorbate Molecules, Total Energy: -50257.08262 -Cycle: 94000, 18 Adsorbate Molecules, Total Energy: -48037.84089 -Cycle: 94050, 19 Adsorbate Molecules, Total Energy: -49217.57858 -Cycle: 94100, 18 Adsorbate Molecules, Total Energy: -47560.84920 -Cycle: 94150, 21 Adsorbate Molecules, Total Energy: -54413.32133 -Cycle: 94200, 19 Adsorbate Molecules, Total Energy: -50836.35797 -Cycle: 94250, 21 Adsorbate Molecules, Total Energy: -56791.18880 -Cycle: 94300, 21 Adsorbate Molecules, Total Energy: -54547.49264 -Cycle: 94350, 21 Adsorbate Molecules, Total Energy: -55285.54869 -Cycle: 94400, 20 Adsorbate Molecules, Total Energy: -53580.83662 -Cycle: 94450, 18 Adsorbate Molecules, Total Energy: -47198.50536 -Cycle: 94500, 18 Adsorbate Molecules, Total Energy: -46555.24716 -Cycle: 94550, 20 Adsorbate Molecules, Total Energy: -50386.20082 -Cycle: 94600, 16 Adsorbate Molecules, Total Energy: -42158.31624 -Cycle: 94650, 17 Adsorbate Molecules, Total Energy: -44622.40696 -Cycle: 94700, 18 Adsorbate Molecules, Total Energy: -47246.39820 -Cycle: 94750, 18 Adsorbate Molecules, Total Energy: -45828.52257 -Cycle: 94800, 18 Adsorbate Molecules, Total Energy: -47510.72002 -Cycle: 94850, 14 Adsorbate Molecules, Total Energy: -36430.61596 -Cycle: 94900, 15 Adsorbate Molecules, Total Energy: -38996.68444 -Cycle: 94950, 19 Adsorbate Molecules, Total Energy: -49607.55067 -Cycle: 95000, 20 Adsorbate Molecules, Total Energy: -50492.36056 -Cycle: 95050, 20 Adsorbate Molecules, Total Energy: -51235.60611 -Cycle: 95100, 20 Adsorbate Molecules, Total Energy: -49486.43557 -Cycle: 95150, 24 Adsorbate Molecules, Total Energy: -57269.62668 -Cycle: 95200, 22 Adsorbate Molecules, Total Energy: -53646.86528 -Cycle: 95250, 23 Adsorbate Molecules, Total Energy: -55463.81685 -Cycle: 95300, 22 Adsorbate Molecules, Total Energy: -56293.25938 -Cycle: 95350, 24 Adsorbate Molecules, Total Energy: -62144.72451 -Cycle: 95400, 26 Adsorbate Molecules, Total Energy: -67984.24546 -Cycle: 95450, 25 Adsorbate Molecules, Total Energy: -65189.59770 -Cycle: 95500, 26 Adsorbate Molecules, Total Energy: -66261.57648 -Cycle: 95550, 26 Adsorbate Molecules, Total Energy: -66539.12912 -Cycle: 95600, 25 Adsorbate Molecules, Total Energy: -62906.68288 -Cycle: 95650, 26 Adsorbate Molecules, Total Energy: -65919.16394 -Cycle: 95700, 26 Adsorbate Molecules, Total Energy: -66375.22774 -Cycle: 95750, 24 Adsorbate Molecules, Total Energy: -61126.55614 -Cycle: 95800, 21 Adsorbate Molecules, Total Energy: -54144.36153 -Cycle: 95850, 23 Adsorbate Molecules, Total Energy: -58693.33895 -Cycle: 95900, 26 Adsorbate Molecules, Total Energy: -67162.37266 -Cycle: 95950, 27 Adsorbate Molecules, Total Energy: -70413.33196 -Cycle: 96000, 26 Adsorbate Molecules, Total Energy: -69468.16735 -Cycle: 96050, 25 Adsorbate Molecules, Total Energy: -66663.33441 -Cycle: 96100, 26 Adsorbate Molecules, Total Energy: -67746.54264 -Cycle: 96150, 28 Adsorbate Molecules, Total Energy: -73296.30485 -Cycle: 96200, 28 Adsorbate Molecules, Total Energy: -73202.66908 -Cycle: 96250, 27 Adsorbate Molecules, Total Energy: -70617.79876 -Cycle: 96300, 26 Adsorbate Molecules, Total Energy: -67774.66872 -Cycle: 96350, 23 Adsorbate Molecules, Total Energy: -60335.76014 -Cycle: 96400, 20 Adsorbate Molecules, Total Energy: -53553.21559 -Cycle: 96450, 20 Adsorbate Molecules, Total Energy: -53420.80417 -Cycle: 96500, 22 Adsorbate Molecules, Total Energy: -56143.76247 -Cycle: 96550, 24 Adsorbate Molecules, Total Energy: -62616.50555 -Cycle: 96600, 21 Adsorbate Molecules, Total Energy: -55362.30753 -Cycle: 96650, 23 Adsorbate Molecules, Total Energy: -59146.03884 -Cycle: 96700, 19 Adsorbate Molecules, Total Energy: -50404.97653 -Cycle: 96750, 19 Adsorbate Molecules, Total Energy: -50688.71486 -Cycle: 96800, 18 Adsorbate Molecules, Total Energy: -44964.58309 -Cycle: 96850, 17 Adsorbate Molecules, Total Energy: -43849.18749 -Cycle: 96900, 18 Adsorbate Molecules, Total Energy: -43297.30963 -Cycle: 96950, 19 Adsorbate Molecules, Total Energy: -46059.35585 -Cycle: 97000, 21 Adsorbate Molecules, Total Energy: -50398.24141 -Cycle: 97050, 18 Adsorbate Molecules, Total Energy: -45460.72312 -Cycle: 97100, 17 Adsorbate Molecules, Total Energy: -41543.39384 -Cycle: 97150, 20 Adsorbate Molecules, Total Energy: -49684.50809 -Cycle: 97200, 19 Adsorbate Molecules, Total Energy: -45971.31321 -Cycle: 97250, 19 Adsorbate Molecules, Total Energy: -45542.05880 -Cycle: 97300, 18 Adsorbate Molecules, Total Energy: -43877.49961 -Cycle: 97350, 20 Adsorbate Molecules, Total Energy: -48961.79924 -Cycle: 97400, 22 Adsorbate Molecules, Total Energy: -53380.89392 -Cycle: 97450, 22 Adsorbate Molecules, Total Energy: -54327.06352 -Cycle: 97500, 18 Adsorbate Molecules, Total Energy: -45682.69262 -Cycle: 97550, 16 Adsorbate Molecules, Total Energy: -41396.55720 -Cycle: 97600, 15 Adsorbate Molecules, Total Energy: -39269.29863 -Cycle: 97650, 16 Adsorbate Molecules, Total Energy: -41923.59181 -Cycle: 97700, 16 Adsorbate Molecules, Total Energy: -41652.69526 -Cycle: 97750, 18 Adsorbate Molecules, Total Energy: -44534.72721 -Cycle: 97800, 17 Adsorbate Molecules, Total Energy: -42141.75135 -Cycle: 97850, 15 Adsorbate Molecules, Total Energy: -37806.57578 -Cycle: 97900, 16 Adsorbate Molecules, Total Energy: -39887.84706 -Cycle: 97950, 16 Adsorbate Molecules, Total Energy: -39748.47913 -Cycle: 98000, 20 Adsorbate Molecules, Total Energy: -48798.16207 -Cycle: 98050, 21 Adsorbate Molecules, Total Energy: -52285.89225 -Cycle: 98100, 20 Adsorbate Molecules, Total Energy: -50039.49561 -Cycle: 98150, 21 Adsorbate Molecules, Total Energy: -52286.52590 -Cycle: 98200, 21 Adsorbate Molecules, Total Energy: -51088.16849 -Cycle: 98250, 19 Adsorbate Molecules, Total Energy: -46857.11757 -Cycle: 98300, 19 Adsorbate Molecules, Total Energy: -46907.27823 -Cycle: 98350, 17 Adsorbate Molecules, Total Energy: -41499.50662 -Cycle: 98400, 16 Adsorbate Molecules, Total Energy: -39765.65853 -Cycle: 98450, 15 Adsorbate Molecules, Total Energy: -37319.90785 -Cycle: 98500, 15 Adsorbate Molecules, Total Energy: -36627.69837 -Cycle: 98550, 14 Adsorbate Molecules, Total Energy: -34469.60353 -Cycle: 98600, 13 Adsorbate Molecules, Total Energy: -33028.15553 -Cycle: 98650, 16 Adsorbate Molecules, Total Energy: -35811.64041 -Cycle: 98700, 16 Adsorbate Molecules, Total Energy: -37606.12977 -Cycle: 98750, 14 Adsorbate Molecules, Total Energy: -35196.08493 -Cycle: 98800, 15 Adsorbate Molecules, Total Energy: -35622.61380 -Cycle: 98850, 14 Adsorbate Molecules, Total Energy: -35808.80406 -Cycle: 98900, 17 Adsorbate Molecules, Total Energy: -39335.37299 -Cycle: 98950, 21 Adsorbate Molecules, Total Energy: -48277.85195 -Cycle: 99000, 22 Adsorbate Molecules, Total Energy: -51186.15964 -Cycle: 99050, 20 Adsorbate Molecules, Total Energy: -47918.81096 -Cycle: 99100, 16 Adsorbate Molecules, Total Energy: -39651.73688 -Cycle: 99150, 17 Adsorbate Molecules, Total Energy: -43022.85446 -Cycle: 99200, 16 Adsorbate Molecules, Total Energy: -40603.22802 -Cycle: 99250, 17 Adsorbate Molecules, Total Energy: -44334.70747 -Cycle: 99300, 17 Adsorbate Molecules, Total Energy: -44532.00811 -Cycle: 99350, 18 Adsorbate Molecules, Total Energy: -46451.93729 -Cycle: 99400, 19 Adsorbate Molecules, Total Energy: -48378.32586 -Cycle: 99450, 19 Adsorbate Molecules, Total Energy: -48847.54640 -Cycle: 99500, 21 Adsorbate Molecules, Total Energy: -53838.49369 -Cycle: 99550, 23 Adsorbate Molecules, Total Energy: -58102.96545 -Cycle: 99600, 20 Adsorbate Molecules, Total Energy: -51650.72243 -Cycle: 99650, 19 Adsorbate Molecules, Total Energy: -49728.65498 -Cycle: 99700, 18 Adsorbate Molecules, Total Energy: -47808.30941 -Cycle: 99750, 15 Adsorbate Molecules, Total Energy: -40556.81031 -Cycle: 99800, 14 Adsorbate Molecules, Total Energy: -36820.64762 -Cycle: 99850, 13 Adsorbate Molecules, Total Energy: -35837.45440 -Cycle: 99900, 15 Adsorbate Molecules, Total Energy: -40484.03878 -Cycle: 99950, 17 Adsorbate Molecules, Total Energy: -45680.29136 -=====================TRANSLATION MOVES===================== -Translation Performed: 24866 -Translation Accepted: 10906 -Max Translation: 0.8934088786, 0.8879204513, 0.5971676667 -=========================================================== -=====================ROTATION MOVES======================== -Rotation Performed: 25060 -Rotation Accepted: 12408 -Max Rotation: 0.3512539823, 0.3512539823, 0.3512539823 -=========================================================== -=====================SWAP MOVES===================== -Insertion Performed: 12480 -Insertion Accepted: 3925 -Deletion Performed: 12546 -Deletion Accepted: 3909 -Reinsertion Performed: 25048 -Reinsertion Accepted: 4217 -============================================================== -running total: -42529.0863207899, DeltaVDW+Real: -35947.87117, DeltaEwald: -6581.21515 -=====================BLOCK AVERAGES (ENERGIES)================ -BLOCK [0], Blocksize: 20000, Average: -50336.84887, ErrorBar: 19746.26088 -BLOCK [1], Blocksize: 20000, Average: -48823.57182, ErrorBar: 23403.49251 -BLOCK [2], Blocksize: 20000, Average: -47384.70029, ErrorBar: 14917.76570 -BLOCK [3], Blocksize: 20000, Average: -48479.83523, ErrorBar: 18494.27648 -BLOCK [4], Blocksize: 20000, Average: -51268.31414, ErrorBar: 17607.27216 -Overall: Average: -49258.65407, ErrorBar: 2758.08568 -============================================================== -=====================BLOCK AVERAGES (# MOLECULES)============= -COMPONENT [0] (MOF) -BLOCK [0], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [1], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [2], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [3], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [4], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -Overall: Average: 1.00000, ErrorBar: 0.00000 ----------------------------------------------------------- -COMPONENT [1] (CO2) -BLOCK [0], Blocksize: 20000, Average: 19.62605, ErrorBar: 7.88744 -BLOCK [1], Blocksize: 20000, Average: 19.34490, ErrorBar: 8.94989 -BLOCK [2], Blocksize: 20000, Average: 18.78840, ErrorBar: 6.06100 -BLOCK [3], Blocksize: 20000, Average: 19.34820, ErrorBar: 7.09649 -BLOCK [4], Blocksize: 20000, Average: 20.33550, ErrorBar: 6.85651 -Overall: Average: 19.48861, ErrorBar: 1.00669 ----------------------------------------------------------- -============================================================== -=====================Rosenbluth Summary===================== -There are 5 blocks -=====BLOCK 0===== -Widom Performed: 5016.0 -(Total) Averaged Rosenbluth Weight: 2851.6485200290 -(Total) Averaged Excess Mu: -2369.6698535007 -(Total) Converted to Fugacity: 540.9251368423 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 225.8738385986 -(Insertion) Averaged Excess Mu: -1614.3936801500 -(Insertion) Converted to Fugacity: 6829.1590362713 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 5509.0209713923 -(Deletion) Averaged Excess Mu: -2565.8075195667 -(Deletion) Converted to Fugacity: 280.0004526998 [Pascal], Temp: 298.00000 [K] -=====BLOCK 1===== -Widom Performed: 4964.0 -(Total) Averaged Rosenbluth Weight: 3325.6953403630 -(Total) Averaged Excess Mu: -2415.4752019892 -(Total) Converted to Fugacity: 463.8213089460 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 196.6914375999 -(Insertion) Averaged Excess Mu: -1573.1876188502 -(Insertion) Converted to Fugacity: 7842.3767945636 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 6316.6186926495 -(Deletion) Averaged Excess Mu: -2606.5538966204 -(Deletion) Converted to Fugacity: 244.2015959769 [Pascal], Temp: 298.00000 [K] -=====BLOCK 2===== -Widom Performed: 5005.0 -(Total) Averaged Rosenbluth Weight: 2576.1327586193 -(Total) Averaged Excess Mu: -2339.4049313332 -(Total) Converted to Fugacity: 598.7767364712 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 192.7226778671 -(Insertion) Averaged Excess Mu: -1567.1160602989 -(Insertion) Converted to Fugacity: 8003.8757399706 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 5020.3096686258 -(Deletion) Averaged Excess Mu: -2538.1377330474 -(Deletion) Converted to Fugacity: 307.2576131235 [Pascal], Temp: 298.00000 [K] -=====BLOCK 3===== -Widom Performed: 5071.0 -(Total) Averaged Rosenbluth Weight: 3189.1317923974 -(Total) Averaged Excess Mu: -2402.9859177528 -(Total) Converted to Fugacity: 483.6828536218 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 161.7823100037 -(Insertion) Averaged Excess Mu: -1514.9904032297 -(Insertion) Converted to Fugacity: 9534.5922918723 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 6217.6754954942 -(Deletion) Averaged Excess Mu: -2601.8513066948 -(Deletion) Converted to Fugacity: 248.0876280920 [Pascal], Temp: 298.00000 [K] -=====BLOCK 4===== -Widom Performed: 4970.0 -(Total) Averaged Rosenbluth Weight: 2402.8943252317 -(Total) Averaged Excess Mu: -2318.6693060905 -(Total) Converted to Fugacity: 641.9459856080 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 208.5009599890 -(Insertion) Averaged Excess Mu: -1590.5550703539 -(Insertion) Converted to Fugacity: 7398.1835191747 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 4555.3064702545 -(Deletion) Averaged Excess Mu: -2509.1861059470 -(Deletion) Converted to Fugacity: 338.6223025817 [Pascal], Temp: 298.00000 [K] -=========================AVERAGE======================== -Averaged Rosenbluth Weight: 2869.10055 +/- 701.07446 -Averaged Excess Chemical Potential: -2369.24104 +/- 73.34408 -Averaged Fugacity: 545.83040 +/- 134.62062 -Work took 52.576375 seconds +Number of Frameworks: 1 +Printing: Component: 0 [ MFI-2x2x2-P1.cif ], NumMol: 1, Molsize: 2304 +Printing: Component: 1 [ CO2 ], NumMol: 12, Molsize: 3 +Component 0, Molsize: 2304 +Component 1, Molsize: 3 +Work took 11.477299 seconds ====================================== CHECKING FINAL ENERGY FOR SYSTEM [0] ====================================== -CPU (one Thread) Total Energy: -35947.87117, VDW Energy: -33468.24548, Coulomb Energy: -2479.62569 -GPU (one Thread) Total Energy: -35947.87117, VDW Energy: -33468.24548, Coulomb Energy: -2479.62569 -Total ewaldE Fourier: 403389.2765662379, Framework Fourier: 409293.4653298093 -Component: 0, SelfAtomE: 100586536.82690 -Component: 1, SelfAtomE: 211455.83805 -Component: 0, Intra-Molecular ExclusionE: 115033008.45444 -Component: 1, Intra-Molecular ExclusionE: 210778.81166 -Framework Ewald: 14855765.0928648934 -HostEwald took 0.36300 sec -FINAL STATE of sim 0: -VDW + Real (CPU): -35947.87117 (0.00438 secs) -VDW + Real (1 thread GPU): -35947.87117 (0.26725 secs) -VDW + Real (Parallel GPU): -35947.87117 (0.00014 secs) -Ewald (CPU): -6581.21515 (0.36300 secs), Ewald (Parallel GPU): -6581.21514 (0.00074 secs) +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: -24209.87362; Real: -1100.70173 +Guest-Guest VDW: -37.56669; Real: -9.01126 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 504.24328, Host-Host Fourier: 409293.46532, Framework-Guest Fourier: -5068.78177 +Component: 0, SelfAtomE: 100586536.82400 +Component: 1, SelfAtomE: 158591.87853 +Component: 0, Intra-Molecular ExclusionE: 115033008.45111 +Component: 1, Intra-Molecular ExclusionE: 158084.10874 +HostEwald took 0.21349 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.14946 -1.52747, GPU: 0.14946 -1.52747 +Wave Vector 5, CPU: 0.27095 -2.04059, GPU: 0.27095 -2.04059 +Wave Vector 6, CPU: 0.61415 1.40692, GPU: 0.61415 1.40692 +Wave Vector 7, CPU: -1.08578 1.87485, GPU: -1.08578 1.87485 +Wave Vector 8, CPU: 0.12900 -0.83646, GPU: 0.12900 -0.83646 +Wave Vector 9, CPU: -0.73678 -2.27251, GPU: -0.73678 -2.27251 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: -0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: -0.00000 +Component 1, Nblock: 1, Nthread: 128 +GPU Ewald: 404221.15704 +Ewald Summation (total energy) on the CPU took 0.21350 secs +Ewald Summation (total energy) on the GPU took 0.00062 secs +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== ====================================== ======================== ENERGY SUMMARY (Simulation 0) ========================= -Initial VDW + Real (Before Creating Molecule): 0.00000 -Initial VDW + Real (After Creating Molecule): 0.00000 -Initial Ewald (Before Creating Molecule): -0.00000 -Initial Ewald (After Creating Molecule): -0.00000 -Running Energy (VDW + Real): -35947.87117 -Running Ewald: -6581.21515 -Running Energy (VDW + Real + Ewald): -42529.08632 -Final VDW + Real Energy (GPU): -35947.87117 -Final Ewald Energy (GPU): -6581.21515 -CPU VDW + Real Difference: -35947.87117 -CPU Ewald Difference: -6581.21515 -Final Total Energy (Running Energy from Simulation, GPU): -42529.08632 (-51150.76492 [K]) -Final Total Energy (Recalculated by Energy Check , CPU): -42529.08632 (-51150.76492 [K]) -Drift in Energy: 0.00000 + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 14855765.09240 (17867389.44443 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 14855765.09240 (17867389.44443 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 14855765.09240 (17867389.44443 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 14855765.09240 (17867389.44443 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -24209.87362 (-29117.80293 [K]) +VDW [Guest-Guest]: -37.56669 (-45.18237 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -1100.70173 (-1323.84070 [K]) +Real Coulomb [Guest-Guest]: -9.01126 (-10.83806 [K]) +Ewald [Host-Host]: 14855765.09240 (17867389.44443 [K]) +Ewald [Host-Guest]: -5068.78177 (-6096.34693 [K]) +Ewald [Guest-Guest]: -3.52651 (-4.24141 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 14825335.63082 (17830791.19202 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -24209.87362 (-29117.80293 [K]) +VDW [Guest-Guest]: -37.56669 (-45.18237 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -1100.70173 (-1323.84070 [K]) +Real Coulomb [Guest-Guest]: -9.01126 (-10.83806 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -5068.78177 (-6096.34693 [K]) +Ewald [Guest-Guest]: -3.52651 (-4.24141 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -30429.46158 (-36598.25241 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -24209.87362 (-29117.80293 [K]) +VDW [Guest-Guest]: -37.56669 (-45.18237 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -1100.70173 (-1323.84070 [K]) +Real Coulomb [Guest-Guest]: -9.01126 (-10.83806 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -5068.78177 (-6096.34693 [K]) +Ewald [Guest-Guest]: -3.52651 (-4.24141 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -30429.46158 (-36598.25241 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== ================================================================================ -Random Numbers Regenerated 4 times, offset: 196584, randomsize: 1000000 +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 4 times, offset: 53425, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 System 0 -Printing: Component: 0 (MOF), NumMol: 1, Molsize: 2304 -Printing: Component: 1 (CO2), NumMol: 16, Molsize: 3 +PseudoAtom Type: C[0], #: 0 +PseudoAtom Type: H[1], #: 0 +PseudoAtom Type: N[2], #: 0 +PseudoAtom Type: P[3], #: 0 +PseudoAtom Type: Ni[4], #: 0 +PseudoAtom Type: Ht[5], #: 0 +PseudoAtom Type: OT[6], #: 0 +PseudoAtom Type: Op[7], #: 0 +PseudoAtom Type: Ow[8], #: 0 +PseudoAtom Type: Hw[9], #: 0 +PseudoAtom Type: Lw[10], #: 0 +PseudoAtom Type: Zr[11], #: 0 +PseudoAtom Type: Cl[12], #: 0 +PseudoAtom Type: O[13], #: 1536 +PseudoAtom Type: Si[14], #: 768 +PseudoAtom Type: CH4[15], #: 0 +PseudoAtom Type: C_co2[16], #: 12 +PseudoAtom Type: O_co2[17], #: 24 +Total Program Size: 5587 MB +Resident Set Size: 125 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 77 MB diff --git a/Examples/MPS/0/simulation.input b/Examples/MPS/0/simulation.input index 1e69fbd..5a9a22f 100644 --- a/Examples/MPS/0/simulation.input +++ b/Examples/MPS/0/simulation.input @@ -1,9 +1,6 @@ -UseGPUReduction no -Useflag yes - -NumberOfInitializationCycles 0 +NumberOfInitializationCycles 100000 NumberOfEquilibrationCycles 0 -NumberOfProductionCycles 100000 +NumberOfProductionCycles 0 UseMaxStep yes MaxStepPerCycle 1 @@ -13,14 +10,14 @@ UseChargesFromCIFFile yes RestartFile no RandomSeed 0 -Widom_Trials 10 -Widom_Orientation 10 +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 + NumberOfBlocks 1 AdsorbateAllocateSpace 10240 NumberOfSimulations 1 SingleSimulation yes -DifferentFrameworks yes InputFileType cif FrameworkName MFI-2x2x2-P1 UnitCells 0 1 1 1 @@ -41,8 +38,4 @@ Component 0 MoleculeName CO2 RotationProbability 1.0 ReinsertionProbability 1.0 SwapProbability 1.0 - RunTMMC no - UseBiasOnMacrostate yes - TMMCMin 0 - TMMCMax 420 CreateNumberOfMolecules 0 diff --git a/Examples/MPS/1/AllData/System_0/Component_0.data b/Examples/MPS/1/AllData/System_0/Component_0.data new file mode 100644 index 0000000..3ff9c20 --- /dev/null +++ b/Examples/MPS/1/AllData/System_0/Component_0.data @@ -0,0 +1,2305 @@ +x y z charge scale scaleCoul Type + 0 0 8.45689 1.12429 8.88658 2.05 1 1 14 + 0 1 6.14996 0.5516 10.8496 2.05 1 1 14 + 0 2 5.58834 1.21921 0.41755 2.05 1 1 14 + 0 3 2.44569 1.25324 0.357326 2.05 1 1 14 + 0 4 1.42717 0.541651 10.9003 2.05 1 1 14 + 0 5 3.7323 1.17325 8.99097 2.05 1 1 14 + 0 6 8.4623 16.4664 9.00435 2.05 1 1 14 + 0 7 6.16237 17.3089 10.9007 2.05 1 1 14 + 0 8 5.51686 16.4607 0.416077 2.05 1 1 14 + 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34.9084 20.9994 23.3667 -1.025 1 1 13 + 0 2220 37.5252 36.6918 23.2489 -1.025 1 1 13 + 0 2221 36.2098 36.7097 21.0488 -1.025 1 1 13 + 0 2222 33.9974 36.7057 19.6891 -1.025 1 1 13 + 0 2223 31.855 36.5863 21.1144 -1.025 1 1 13 + 0 2224 32.3736 36.6579 23.6799 -1.025 1 1 13 + 0 2225 34.9344 36.6261 23.3159 -1.025 1 1 13 + 0 2226 36.1337 38.7832 22.5718 -1.025 1 1 13 + 0 2227 31.5707 38.7652 22.442 -1.025 1 1 13 + 0 2228 38.3642 22.4381 25.2885 -1.025 1 1 13 + 0 2229 38.214 39.7642 25.6097 -1.025 1 1 13 + 0 2230 38.0818 37.1833 25.7476 -1.025 1 1 13 + 0 2231 33.8091 22.4819 25.2082 -1.025 1 1 13 + 0 2232 33.9173 19.9129 25.5374 -1.025 1 1 13 + 0 2233 33.9393 37.229 25.682 -1.025 1 1 13 + 0 2234 29.9589 20.8979 22.8582 -1.025 1 1 13 + 0 2235 29.9529 36.7574 22.8555 -1.025 1 1 13 + 0 2236 21.5761 30.9728 15.5781 2.05 1 1 14 + 0 2237 23.883 30.4001 17.5411 2.05 1 1 14 + 0 2238 24.4447 31.0677 20.492 2.05 1 1 14 + 0 2239 27.5873 31.1017 20.4318 2.05 1 1 14 + 0 2240 28.6058 30.3902 17.5918 2.05 1 1 14 + 0 2241 26.3007 31.0217 15.6825 2.05 1 1 14 + 0 2242 21.5707 26.4159 15.6959 2.05 1 1 14 + 0 2243 23.8706 27.2584 17.5922 2.05 1 1 14 + 0 2244 24.5161 26.4102 20.4906 2.05 1 1 14 + 0 2245 27.6187 26.404 20.4732 2.05 1 1 14 + 0 2246 28.6227 27.2543 17.6388 2.05 1 1 14 + 0 2247 26.2877 26.4006 15.8009 2.05 1 1 14 + 0 2248 22.5728 30.9111 16.8064 -1.025 1 1 13 + 0 2249 23.8582 31.0166 19.0186 -1.025 1 1 13 + 0 2250 26.0146 31.0265 20.4613 -1.025 1 1 13 + 0 2251 28.0929 31.0643 18.9289 -1.025 1 1 13 + 0 2252 27.7325 30.925 16.3768 -1.025 1 1 13 + 0 2253 25.1576 30.9489 16.7823 -1.025 1 1 13 + 0 2254 22.5408 26.7423 16.9001 -1.025 1 1 13 + 0 2255 23.8562 26.7602 19.1002 -1.025 1 1 13 + 0 2256 26.0686 26.7562 20.4599 -1.025 1 1 13 + 0 2257 28.211 26.6368 19.0346 -1.025 1 1 13 + 0 2258 27.6924 26.7084 16.4691 -1.025 1 1 13 + 0 2259 25.1316 26.6766 16.8331 -1.025 1 1 13 + 0 2260 23.9323 28.8337 17.5772 -1.025 1 1 13 + 0 2261 28.4953 28.8157 17.707 -1.025 1 1 13 + 0 2262 21.7018 32.3876 14.8605 -1.025 1 1 13 + 0 2263 21.852 29.8147 14.5393 -1.025 1 1 13 + 0 2264 21.9842 27.2338 14.4014 -1.025 1 1 13 + 0 2265 26.2569 32.4314 14.9408 -1.025 1 1 13 + 0 2266 26.1487 29.8624 14.6116 -1.025 1 1 13 + 0 2267 26.1267 27.2795 14.467 -1.025 1 1 13 + 0 2268 30.1071 30.8474 17.2908 -1.025 1 1 13 + 0 2269 30.1131 26.8079 17.2935 -1.025 1 1 13 + 0 2270 28.4789 28.7242 22.2696 2.05 1 1 14 + 0 2271 26.172 29.2969 24.2326 2.05 1 1 14 + 0 2272 25.6103 28.6293 13.8005 2.05 1 1 14 + 0 2273 22.4677 28.5953 13.7403 2.05 1 1 14 + 0 2274 21.4492 29.3068 24.2833 2.05 1 1 14 + 0 2275 23.7543 28.6753 22.374 2.05 1 1 14 + 0 2276 28.4843 33.2811 22.3874 2.05 1 1 14 + 0 2277 26.1844 32.4386 24.2837 2.05 1 1 14 + 0 2278 25.5389 33.2868 13.7991 2.05 1 1 14 + 0 2279 22.4363 33.293 13.7817 2.05 1 1 14 + 0 2280 21.4323 32.4427 24.3303 2.05 1 1 14 + 0 2281 23.7673 33.2964 22.4924 2.05 1 1 14 + 0 2282 27.4822 28.7859 23.4979 -1.025 1 1 13 + 0 2283 26.1968 28.6804 25.7101 -1.025 1 1 13 + 0 2284 24.0404 28.6705 13.7698 -1.025 1 1 13 + 0 2285 21.9621 28.6327 25.6204 -1.025 1 1 13 + 0 2286 22.3225 28.772 23.0683 -1.025 1 1 13 + 0 2287 24.8974 28.7481 23.4738 -1.025 1 1 13 + 0 2288 27.5142 32.9547 23.5916 -1.025 1 1 13 + 0 2289 26.1988 32.9368 25.7917 -1.025 1 1 13 + 0 2290 23.9864 32.9408 13.7684 -1.025 1 1 13 + 0 2291 21.844 33.0602 25.7261 -1.025 1 1 13 + 0 2292 22.3626 32.9886 23.1606 -1.025 1 1 13 + 0 2293 24.9234 33.0204 23.5246 -1.025 1 1 13 + 0 2294 26.1227 30.8633 24.2687 -1.025 1 1 13 + 0 2295 21.5597 30.8813 24.3985 -1.025 1 1 13 + 0 2296 28.3532 27.3094 21.552 -1.025 1 1 13 + 0 2297 28.203 29.8823 21.2308 -1.025 1 1 13 + 0 2298 28.0708 32.4632 21.0929 -1.025 1 1 13 + 0 2299 23.7981 27.2656 21.6323 -1.025 1 1 13 + 0 2300 23.9063 29.8346 21.3031 -1.025 1 1 13 + 0 2301 23.9283 32.4175 21.1585 -1.025 1 1 13 + 0 2302 39.9699 28.8496 23.9823 -1.025 1 1 13 + 0 2303 39.9639 32.8891 23.985 -1.025 1 1 13 diff --git a/Examples/MPS/1/AllData/System_0/Component_1.data b/Examples/MPS/1/AllData/System_0/Component_1.data new file mode 100644 index 0000000..85dc652 --- /dev/null +++ b/Examples/MPS/1/AllData/System_0/Component_1.data @@ -0,0 +1,37 @@ +x y z charge scale scaleCoul Type + 0 0 24.2978 34.9368 3.87328 -0.3256 1 1 17 + 0 1 24.8094 34.818 4.90754 0.6512 1 1 16 + 0 2 25.3211 34.6993 5.94179 -0.3256 1 1 17 + 1 0 1.04894 17.9249 6.37879 -0.3256 1 1 17 + 1 1 1.49345 17.0734 5.7285 0.6512 1 1 16 + 1 2 1.93796 16.2218 5.07822 -0.3256 1 1 17 + 2 0 39.704 29.4622 20.2704 -0.3256 1 1 17 + 2 1 39.4125 28.3529 20.0962 0.6512 1 1 16 + 2 2 39.1211 27.2437 19.922 -0.3256 1 1 17 + 3 0 14.1947 4.92343 20.5497 -0.3256 1 1 17 + 3 1 14.6322 4.73824 21.6079 0.6512 1 1 16 + 3 2 15.0697 4.55305 22.6661 -0.3256 1 1 17 + 4 0 18.5445 5.8881 8.73969 -0.3256 1 1 17 + 4 1 19.5109 6.25986 8.21672 0.6512 1 1 16 + 4 2 20.4773 6.63161 7.69374 -0.3256 1 1 17 + 5 0 3.97111 24.9369 12.9693 -0.3256 1 1 17 + 5 1 4.44197 25.061 11.9164 0.6512 1 1 16 + 5 2 4.91283 25.185 10.8636 -0.3256 1 1 17 + 6 0 30.1092 7.60957 13.8911 -0.3256 1 1 17 + 6 1 30.0405 8.61004 13.3081 0.6512 1 1 16 + 6 2 29.9719 9.61051 12.7251 -0.3256 1 1 17 + 7 0 15.7247 35.9003 14.5953 -0.3256 1 1 17 + 7 1 15.2545 35.1666 15.3609 0.6512 1 1 16 + 7 2 14.7843 34.433 16.1266 -0.3256 1 1 17 + 8 0 19.51 20.2134 7.06106 -0.3256 1 1 17 + 8 1 20.136 20.4561 6.11511 0.6512 1 1 16 + 8 2 20.762 20.6989 5.16917 -0.3256 1 1 17 + 9 0 0.399652 6.06534 22.6815 -0.3256 1 1 17 + 9 1 1.32108 5.66187 23.2592 0.6512 1 1 16 + 9 2 2.24251 5.2584 23.8369 -0.3256 1 1 17 + 10 0 10.8989 25.8577 9.18253 -0.3256 1 1 17 + 10 1 10.9041 25.6222 10.3184 0.6512 1 1 16 + 10 2 10.9092 25.3868 11.4542 -0.3256 1 1 17 + 11 0 1.32006 28.4681 6.20347 -0.3256 1 1 17 + 11 1 0.955438 27.4681 6.66453 0.6512 1 1 16 + 11 2 0.59082 26.468 7.12558 -0.3256 1 1 17 diff --git a/Examples/MPS/1/FirstBead/Energy.data b/Examples/MPS/1/FirstBead/Energy.data new file mode 100644 index 0000000..217660c --- /dev/null +++ b/Examples/MPS/1/FirstBead/Energy.data @@ -0,0 +1 @@ +PosA PosB TypeA TypeB E diff --git a/Examples/MPS/1/Movies/System_0/result_99999.data b/Examples/MPS/1/Movies/System_0/result_99999.data new file mode 100644 index 0000000..45f58e3 --- /dev/null +++ b/Examples/MPS/1/Movies/System_0/result_99999.data @@ -0,0 +1,2401 @@ +# LAMMPS data file written by WriteLammpsdata function in RASPA(written by Zhao Li) +2340 atoms +0 bonds +0 angles +0 dihedrals +0 impropers +0 40.044 xlo xhi +0 39.798 ylo yhi +0 26.766 zlo zhi +2.43692e-15 1.63894e-15 1.63894e-15 xy xz yz + +18 atom types +0 bond types +0 angle types +0 dihedral types +0 improper types + +Masses + +1 12 # C +2 1 # H +3 14 # N +4 30.97 # P +5 58.6934 # Ni +6 1.00079 # Ht +7 15.9994 # OT +8 15.9994 # Op +9 15.9994 # Ow +10 1.00079 # Hw +11 0 # Lw +12 65 # Zr +13 14 # Cl +14 15.999 # O +15 28.0855 # Si +16 16.0425 # CH4 +17 12 # C_co2 +18 15.9994 # O_co2 + +Pair Coeffs + +1 0.104984 3.43 # C +2 0.0439967 2.57 # H +3 0.0689958 3.26 # N +4 0.304957 3.69 # P +5 0.0150034 2.52 # Ni +6 0 0 # Ht +7 0.18481 3.02 # OT +8 0.155002 3.154 # Op +9 0.155002 3.154 # Ow +10 0 0 # Hw +11 0 0 # Lw +12 0.0689999 2.78317 # Zr +13 0.100038 4.3 # Cl +14 0.105322 3.3 # O +15 0.0437185 2.3 # Si +16 0.314972 3.72 # CH4 +17 0.059483 2.745 # C_co2 +18 0.170246 3.017 # O_co2 + +Atoms + +1 1 15 2.05 8.45689236 1.1242935 8.88657966 # MFI-2x2x2-P1.cif Si +2 1 15 2.05 6.14995752 0.55160028 10.8495981 # MFI-2x2x2-P1.cif Si +3 1 15 2.05 5.58834042 1.21921173 0.4175496 # MFI-2x2x2-P1.cif Si +4 1 15 2.05 2.4456873 1.25323902 0.3573261 # MFI-2x2x2-P1.cif Si +5 1 15 2.05 1.42716816 0.54165078 10.90031967 # MFI-2x2x2-P1.cif Si +6 1 15 2.05 3.73230102 1.17324504 8.99096706 # MFI-2x2x2-P1.cif Si +7 1 15 2.05 8.4622983 16.4664225 9.00435006 # MFI-2x2x2-P1.cif Si +8 1 15 2.05 6.16237116 17.30894616 10.90072116 # MFI-2x2x2-P1.cif Si +9 1 15 2.05 5.51686188 16.46065179 0.41607747 # MFI-2x2x2-P1.cif Si +10 1 15 2.05 2.41425276 16.4544831 0.39867957 # MFI-2x2x2-P1.cif Si +11 1 15 2.05 1.41034968 17.30476737 10.947294 # MFI-2x2x2-P1.cif Si +12 1 15 2.05 3.74531532 16.45110027 9.10940661 # MFI-2x2x2-P1.cif Si +13 1 14 -1.025 7.4601972 1.0626066 10.1148714 # MFI-2x2x2-P1.cif O +14 1 14 -1.025 6.1747848 1.1680713 12.3270813 # MFI-2x2x2-P1.cif O +15 1 14 -1.025 4.0184154 1.1780208 0.3867687 # MFI-2x2x2-P1.cif O +16 1 14 -1.025 1.9401318 1.2158289 12.2374152 # MFI-2x2x2-P1.cif O +17 1 14 -1.025 2.3005278 1.0765359 9.6852771 # MFI-2x2x2-P1.cif O +18 1 14 -1.025 4.875357 1.1004147 10.090782 # MFI-2x2x2-P1.cif O +19 1 14 -1.025 7.4922324 16.7927661 10.2085524 # MFI-2x2x2-P1.cif O +20 1 14 -1.025 6.176787 16.8106752 12.4087176 # MFI-2x2x2-P1.cif O +21 1 14 -1.025 3.964356 16.8066954 0.3854304 # MFI-2x2x2-P1.cif O +22 1 14 -1.025 1.822002 16.6873014 12.3431409 # MFI-2x2x2-P1.cif O +23 1 14 -1.025 2.3405718 16.7589378 9.7776198 # MFI-2x2x2-P1.cif O +24 1 14 -1.025 4.9013856 16.7270994 10.1416374 # MFI-2x2x2-P1.cif O +25 1 14 -1.025 6.1007034 18.884151 10.8857322 # MFI-2x2x2-P1.cif O +26 1 14 -1.025 1.5376896 18.8662419 11.0155473 # MFI-2x2x2-P1.cif O +27 1 14 -1.025 8.3311542 2.5391124 8.1689832 # MFI-2x2x2-P1.cif O +28 1 14 -1.025 8.1809892 19.8651717 7.8477912 # MFI-2x2x2-P1.cif O +29 1 14 -1.025 8.048844 17.2842714 7.7099463 # MFI-2x2x2-P1.cif O +30 1 14 -1.025 3.7761492 2.5828902 8.2492812 # MFI-2x2x2-P1.cif O +31 1 14 -1.025 3.884268 0.0139293 7.9200594 # MFI-2x2x2-P1.cif O +32 1 14 -1.025 3.9062922 17.3300391 7.775523 # MFI-2x2x2-P1.cif O +33 1 14 -1.025 19.9479186 0.9989298 10.599336 # MFI-2x2x2-P1.cif O +34 1 14 -1.025 19.941912 16.8584328 10.6020126 # MFI-2x2x2-P1.cif O +35 1 14 -1.025 8.3932224 14.92425 8.645418 # MFI-2x2x2-P1.cif O +36 1 14 -1.025 3.7721448 14.92425 8.6480946 # MFI-2x2x2-P1.cif O +37 1 14 -1.025 5.7723426 14.92425 0.7748757 # MFI-2x2x2-P1.cif O +38 1 14 -1.025 2.172387 14.92425 0.8177013 # MFI-2x2x2-P1.cif O +39 1 15 2.05 1.55410764 18.7747065 2.19507966 # MFI-2x2x2-P1.cif Si +40 1 15 2.05 3.86104248 19.34739972 4.1580981 # MFI-2x2x2-P1.cif Si +41 1 15 2.05 4.42265958 18.67978827 7.1090496 # MFI-2x2x2-P1.cif Si +42 1 15 2.05 7.5653127 18.64576098 7.0488261 # MFI-2x2x2-P1.cif Si +43 1 15 2.05 8.58383184 19.35734922 4.20881967 # MFI-2x2x2-P1.cif Si +44 1 15 2.05 6.27869898 18.72575496 2.29946706 # MFI-2x2x2-P1.cif Si +45 1 15 2.05 1.5487017 3.4325775 2.31285006 # MFI-2x2x2-P1.cif Si +46 1 15 2.05 3.84862884 2.59005384 4.20922116 # MFI-2x2x2-P1.cif Si +47 1 15 2.05 4.49413812 3.43834821 7.10757747 # MFI-2x2x2-P1.cif Si +48 1 15 2.05 7.59674724 3.4445169 7.09017957 # MFI-2x2x2-P1.cif Si +49 1 15 2.05 8.60065032 2.59423263 4.255794 # MFI-2x2x2-P1.cif Si +50 1 15 2.05 6.26568468 3.44789973 2.41790661 # MFI-2x2x2-P1.cif Si +51 1 14 -1.025 2.5508028 18.8363934 3.4233714 # MFI-2x2x2-P1.cif O +52 1 14 -1.025 3.8362152 18.7309287 5.6355813 # MFI-2x2x2-P1.cif O +53 1 14 -1.025 5.9925846 18.7209792 7.0782687 # MFI-2x2x2-P1.cif O +54 1 14 -1.025 8.0708682 18.6831711 5.5459152 # MFI-2x2x2-P1.cif O +55 1 14 -1.025 7.7104722 18.8224641 2.9937771 # MFI-2x2x2-P1.cif O +56 1 14 -1.025 5.135643 18.7985853 3.399282 # MFI-2x2x2-P1.cif O +57 1 14 -1.025 2.5187676 3.1062339 3.5170524 # MFI-2x2x2-P1.cif O +58 1 14 -1.025 3.834213 3.0883248 5.7172176 # MFI-2x2x2-P1.cif O +59 1 14 -1.025 6.046644 3.0923046 7.0769304 # MFI-2x2x2-P1.cif O +60 1 14 -1.025 8.188998 3.2116986 5.6516409 # MFI-2x2x2-P1.cif O +61 1 14 -1.025 7.6704282 3.1400622 3.0861198 # MFI-2x2x2-P1.cif O +62 1 14 -1.025 5.1096144 3.1719006 3.4501374 # MFI-2x2x2-P1.cif O +63 1 14 -1.025 3.9102966 1.014849 4.1942322 # MFI-2x2x2-P1.cif O +64 1 14 -1.025 8.4733104 1.0327581 4.3240473 # MFI-2x2x2-P1.cif O +65 1 14 -1.025 1.6798458 17.3598876 1.4774832 # MFI-2x2x2-P1.cif O +66 1 14 -1.025 1.8300108 0.0338283 1.1562912 # MFI-2x2x2-P1.cif O +67 1 14 -1.025 1.962156 2.6147286 1.0184463 # MFI-2x2x2-P1.cif O +68 1 14 -1.025 6.2348508 17.3161098 1.5577812 # MFI-2x2x2-P1.cif O +69 1 14 -1.025 6.126732 19.8850707 1.2285594 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39.41254883 28.35294864 20.09618064 # CO2 C_co2 +2313 4 18 -0.3256 39.12113664 27.24374358 19.92198798 # CO2 O_co2 +2314 5 18 -0.3256 14.19467812 4.923427528 20.54966768 # CO2 O_co2 +2315 5 17 0.6512 14.63221332 4.73823865 21.60790585 # CO2 C_co2 +2316 5 18 -0.3256 15.06974853 4.553049772 22.66614402 # CO2 O_co2 +2317 6 18 -0.3256 18.54453492 5.888100394 8.739687137 # CO2 O_co2 +2318 6 17 0.6512 19.51091934 6.259855218 8.216715335 # CO2 C_co2 +2319 6 18 -0.3256 20.47730376 6.631610042 7.693743534 # CO2 O_co2 +2320 7 18 -0.3256 3.971113677 24.93686209 12.96929527 # CO2 O_co2 +2321 7 17 0.6512 4.441974321 25.06095559 11.91644625 # CO2 C_co2 +2322 7 18 -0.3256 4.912834964 25.1850491 10.86359723 # CO2 O_co2 +2323 8 18 -0.3256 30.10922211 7.609568645 13.89113256 # CO2 O_co2 +2324 8 17 0.6512 30.04053664 8.610041283 13.30809156 # CO2 C_co2 +2325 8 18 -0.3256 29.97185117 9.610513921 12.72505056 # CO2 O_co2 +2326 9 18 -0.3256 15.72470148 35.90027402 14.59526109 # CO2 O_co2 +2327 9 17 0.6512 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b/Examples/MPS/1/Restart/System_0/previous_restartfile new file mode 100644 index 0000000..7cdd86f --- /dev/null +++ b/Examples/MPS/1/Restart/System_0/previous_restartfile @@ -0,0 +1,257 @@ +Cell info: +======================================================================== +number-of-unit-cells: 1 1 1 +unit-cell-vector-a: 40.044 0 0 +unit-cell-vector-b: 2.43692e-15 39.798 0 +unit-cell-vector-c: 1.63894e-15 1.63894e-15 26.766 + +cell-vector-a: 40.044 0 0 +cell-vector-b: 2.43692e-15 39.798 0 +cell-vector-c: 1.63894e-15 1.63894e-15 26.766 + +cell-lengths: 40.044 39.798 26.766 +cell-angles: 90 90 90 + + +Maximum changes for MC-moves: +======================================================================== +Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 0.500000 + + +Components: 1 (Adsorbates 12, Cations 0) +======================================================================== +Components 0 (CO2) + +Maximum-translation-change component 0: 0.541654 0.538326 0.362049 +Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 +Maximum-rotation-change component 0: 0.429094 0.429094 0.429094 + +Reactions: 0 + +Component: 0 Adsorbate 12 molecules of CO2 +------------------------------------------------------------------------ +Adsorbate-atom-position: 0 0 24.2977646699477 34.9368294640463 3.87327852550704 +Adsorbate-atom-position: 0 1 24.8094330862206 34.8180483087152 4.90753500671808 +Adsorbate-atom-position: 0 2 25.3211015024934 34.699267153384 5.94179148792907 +Adsorbate-atom-position: 1 0 1.04894329003796 17.9249158335667 6.37878580447967 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+Adsorbate-atom-charge: 8 1 0.6512 +Adsorbate-atom-charge: 8 2 -0.3256 +Adsorbate-atom-charge: 9 0 -0.3256 +Adsorbate-atom-charge: 9 1 0.6512 +Adsorbate-atom-charge: 9 2 -0.3256 +Adsorbate-atom-charge: 10 0 -0.3256 +Adsorbate-atom-charge: 10 1 0.6512 +Adsorbate-atom-charge: 10 2 -0.3256 +Adsorbate-atom-charge: 11 0 -0.3256 +Adsorbate-atom-charge: 11 1 0.6512 +Adsorbate-atom-charge: 11 2 -0.3256 +Adsorbate-atom-scaling: 0 0 1 +Adsorbate-atom-scaling: 0 1 1 +Adsorbate-atom-scaling: 0 2 1 +Adsorbate-atom-scaling: 1 0 1 +Adsorbate-atom-scaling: 1 1 1 +Adsorbate-atom-scaling: 1 2 1 +Adsorbate-atom-scaling: 2 0 1 +Adsorbate-atom-scaling: 2 1 1 +Adsorbate-atom-scaling: 2 2 1 +Adsorbate-atom-scaling: 3 0 1 +Adsorbate-atom-scaling: 3 1 1 +Adsorbate-atom-scaling: 3 2 1 +Adsorbate-atom-scaling: 4 0 1 +Adsorbate-atom-scaling: 4 1 1 +Adsorbate-atom-scaling: 4 2 1 +Adsorbate-atom-scaling: 5 0 1 +Adsorbate-atom-scaling: 5 1 1 +Adsorbate-atom-scaling: 5 2 1 +Adsorbate-atom-scaling: 6 0 1 +Adsorbate-atom-scaling: 6 1 1 +Adsorbate-atom-scaling: 6 2 1 +Adsorbate-atom-scaling: 7 0 1 +Adsorbate-atom-scaling: 7 1 1 +Adsorbate-atom-scaling: 7 2 1 +Adsorbate-atom-scaling: 8 0 1 +Adsorbate-atom-scaling: 8 1 1 +Adsorbate-atom-scaling: 8 2 1 +Adsorbate-atom-scaling: 9 0 1 +Adsorbate-atom-scaling: 9 1 1 +Adsorbate-atom-scaling: 9 2 1 +Adsorbate-atom-scaling: 10 0 1 +Adsorbate-atom-scaling: 10 1 1 +Adsorbate-atom-scaling: 10 2 1 +Adsorbate-atom-scaling: 11 0 1 +Adsorbate-atom-scaling: 11 1 1 +Adsorbate-atom-scaling: 11 2 1 +Adsorbate-atom-fixed: 0 0 0 0 0 +Adsorbate-atom-fixed: 0 1 0 0 0 +Adsorbate-atom-fixed: 0 2 0 0 0 +Adsorbate-atom-fixed: 1 0 0 0 0 +Adsorbate-atom-fixed: 1 1 0 0 0 +Adsorbate-atom-fixed: 1 2 0 0 0 +Adsorbate-atom-fixed: 2 0 0 0 0 +Adsorbate-atom-fixed: 2 1 0 0 0 +Adsorbate-atom-fixed: 2 2 0 0 0 +Adsorbate-atom-fixed: 3 0 0 0 0 +Adsorbate-atom-fixed: 3 1 0 0 0 +Adsorbate-atom-fixed: 3 2 0 0 0 +Adsorbate-atom-fixed: 4 0 0 0 0 +Adsorbate-atom-fixed: 4 1 0 0 0 +Adsorbate-atom-fixed: 4 2 0 0 0 +Adsorbate-atom-fixed: 5 0 0 0 0 +Adsorbate-atom-fixed: 5 1 0 0 0 +Adsorbate-atom-fixed: 5 2 0 0 0 +Adsorbate-atom-fixed: 6 0 0 0 0 +Adsorbate-atom-fixed: 6 1 0 0 0 +Adsorbate-atom-fixed: 6 2 0 0 0 +Adsorbate-atom-fixed: 7 0 0 0 0 +Adsorbate-atom-fixed: 7 1 0 0 0 +Adsorbate-atom-fixed: 7 2 0 0 0 +Adsorbate-atom-fixed: 8 0 0 0 0 +Adsorbate-atom-fixed: 8 1 0 0 0 +Adsorbate-atom-fixed: 8 2 0 0 0 +Adsorbate-atom-fixed: 9 0 0 0 0 +Adsorbate-atom-fixed: 9 1 0 0 0 +Adsorbate-atom-fixed: 9 2 0 0 0 +Adsorbate-atom-fixed: 10 0 0 0 0 +Adsorbate-atom-fixed: 10 1 0 0 0 +Adsorbate-atom-fixed: 10 2 0 0 0 +Adsorbate-atom-fixed: 11 0 0 0 0 +Adsorbate-atom-fixed: 11 1 0 0 0 +Adsorbate-atom-fixed: 11 2 0 0 0 diff --git a/Examples/MPS/1/Restart/System_0/restartfile b/Examples/MPS/1/Restart/System_0/restartfile index 5eb3386..7cdd86f 100644 --- a/Examples/MPS/1/Restart/System_0/restartfile +++ b/Examples/MPS/1/Restart/System_0/restartfile @@ -27,66 +27,54 @@ Target-box-shape-change: 0.500000 Target-Gibbs-volume-change: 0.500000 -Components: 1 (Adsorbates 16, Cations 0) +Components: 1 (Adsorbates 12, Cations 0) ======================================================================== Components 0 (CO2) -Maximum-translation-change component 0: 0.893409 0.88792 0.597168 +Maximum-translation-change component 0: 0.541654 0.538326 0.362049 Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 -Maximum-rotation-change component 0: 0.351254 0.351254 0.351254 +Maximum-rotation-change component 0: 0.429094 0.429094 0.429094 Reactions: 0 -Component: 0 Adsorbate 16 molecules of CO2 +Component: 0 Adsorbate 12 molecules of CO2 ------------------------------------------------------------------------ -Adsorbate-atom-position: 0 0 19.3750000362743 38.881580827937 7.96143200457524 -Adsorbate-atom-position: 0 1 19.9353720190686 39.6491203625947 7.29625059801264 -Adsorbate-atom-position: 0 2 20.4957440018627 40.4166598972525 6.63106919145006 -Adsorbate-atom-position: 1 0 35.0077901860529 34.9967033657504 14.978877248967 -Adsorbate-atom-position: 1 1 34.4343498736331 35.5154591133543 15.8435498357996 -Adsorbate-atom-position: 1 2 33.8609095612135 36.0342148609582 16.7082224226323 -Adsorbate-atom-position: 2 0 36.1954152662874 24.1293351095204 9.68016843106821 -Adsorbate-atom-position: 2 1 35.3306719427508 23.8899063895255 8.94498622750206 -Adsorbate-atom-position: 2 2 34.4659286192142 23.6504776695306 8.20980402393581 -Adsorbate-atom-position: 3 0 9.8398181251119 29.1162511192915 14.1596459826863 -Adsorbate-atom-position: 3 1 10.3440670106315 29.9334100742272 13.5088124372842 -Adsorbate-atom-position: 3 2 10.848315896151 30.750569029163 12.8579788918823 -Adsorbate-atom-position: 4 0 24.7013976710477 35.2790764589226 17.9135192187312 -Adsorbate-atom-position: 4 1 25.3984282662905 34.6507177031897 18.5953649662352 -Adsorbate-atom-position: 4 2 26.0954588615334 34.0223589474567 19.277210713739 -Adsorbate-atom-position: 5 0 29.7331916387847 17.2503511846279 13.3751168800928 -Adsorbate-atom-position: 5 1 29.6061034684884 16.1806659854801 12.9447424248857 -Adsorbate-atom-position: 5 2 29.4790152981921 15.1109807863323 12.5143679696787 -Adsorbate-atom-position: 6 0 1.69498194783323 5.33932940964016 11.834973788649 -Adsorbate-atom-position: 6 1 2.75134215515447 5.44236317277341 12.3030412581904 -Adsorbate-atom-position: 6 2 3.80770236247565 5.54539693590654 12.7711087277318 -Adsorbate-atom-position: 7 0 31.1587428498288 9.42483749906194 0.0567197168728937 -Adsorbate-atom-position: 7 1 30.2487075430527 9.98681803832889 -0.392294329573467 -Adsorbate-atom-position: 7 2 29.3386722362766 10.5487985775958 -0.841308376019959 -Adsorbate-atom-position: 8 0 25.388049642616 33.8291993732668 5.03616687302595 -Adsorbate-atom-position: 8 1 24.7543063192564 34.3174734219664 4.19619196062465 -Adsorbate-atom-position: 8 2 24.1205629958969 34.8057474706662 3.35621704822334 -Adsorbate-atom-position: 9 0 28.9853622508968 38.9875615522925 11.9118937475942 -Adsorbate-atom-position: 9 1 29.7721449863701 39.5274767037159 12.5714879837914 -Adsorbate-atom-position: 9 2 30.5589277218432 40.0673918551394 13.2310822199887 -Adsorbate-atom-position: 10 0 37.8478994404301 25.6709089099341 21.6860239668805 -Adsorbate-atom-position: 10 1 38.8994968773718 25.7846757344905 21.2097887936226 -Adsorbate-atom-position: 10 2 39.9510943143134 25.8984425590472 20.7335536203648 -Adsorbate-atom-position: 11 0 29.3348062160475 10.2341284057815 13.5744544057522 -Adsorbate-atom-position: 11 1 30.1952136155942 9.56005505958534 13.9629440848343 -Adsorbate-atom-position: 11 2 31.0556210151408 8.88598171338911 14.3514337639162 -Adsorbate-atom-position: 12 0 21.1235078141575 15.5281212327574 4.79797122331242 -Adsorbate-atom-position: 12 1 22.2211770478921 15.7199533519502 4.47560079762405 -Adsorbate-atom-position: 12 2 23.3188462816267 15.9117854711432 4.15323037193577 -Adsorbate-atom-position: 13 0 29.5338393898373 22.4444748434492 26.5454827379628 -Adsorbate-atom-position: 13 1 30.2412120922636 21.7009277170828 27.086187399247 -Adsorbate-atom-position: 13 2 30.94858479469 20.9573805907165 27.626892060531 -Adsorbate-atom-position: 14 0 8.50483872724736 5.55336562344868 26.0224879415326 -Adsorbate-atom-position: 14 1 7.40975881072871 5.42016635865868 25.6637987553325 -Adsorbate-atom-position: 14 2 6.31467889421011 5.28696709386853 25.3051095691323 -Adsorbate-atom-position: 15 0 18.6599767483938 15.6964061565261 15.0534590564247 -Adsorbate-atom-position: 15 1 17.8352510491393 14.8924517197898 15.1916067478318 -Adsorbate-atom-position: 15 2 17.0105253498849 14.0884972830534 15.3297544392391 +Adsorbate-atom-position: 0 0 24.2977646699477 34.9368294640463 3.87327852550704 +Adsorbate-atom-position: 0 1 24.8094330862206 34.8180483087152 4.90753500671808 +Adsorbate-atom-position: 0 2 25.3211015024934 34.699267153384 5.94179148792907 +Adsorbate-atom-position: 1 0 1.04894329003796 17.9249158335667 6.37878580447967 +Adsorbate-atom-position: 1 1 1.49345185023413 17.0733606943152 5.72850433870757 +Adsorbate-atom-position: 1 2 1.93796041043029 16.2218055550636 5.07822287293557 +Adsorbate-atom-position: 2 0 39.7039610109255 29.4621536920621 20.270373306581 +Adsorbate-atom-position: 2 1 39.4125488251652 28.3529486368755 20.0961806444536 +Adsorbate-atom-position: 2 2 39.1211366394049 27.243743581689 19.9219879823263 +Adsorbate-atom-position: 3 0 14.1946781199078 4.92342752807985 20.5496676785706 +Adsorbate-atom-position: 3 1 14.6322133224665 4.73823865005872 21.6079058492955 +Adsorbate-atom-position: 3 2 15.069748525025 4.55304977203755 22.6661440200204 +Adsorbate-atom-position: 4 0 18.5445349190275 5.88810039393422 8.73968713675052 +Adsorbate-atom-position: 4 1 19.5109193382068 6.25985521801982 8.21671533527693 +Adsorbate-atom-position: 4 2 20.4773037573861 6.63161004210537 7.69374353380327 +Adsorbate-atom-position: 5 0 3.97111367695888 24.9368620923074 12.9692952705983 +Adsorbate-atom-position: 5 1 4.44197432060251 25.0609555944598 11.9164462515119 +Adsorbate-atom-position: 5 2 4.91283496424607 25.1850490966122 10.8635972324256 +Adsorbate-atom-position: 6 0 30.1092221061314 7.60956864470875 13.8911325610667 +Adsorbate-atom-position: 6 1 30.0405366375605 8.61004128298573 13.3080915621084 +Adsorbate-atom-position: 6 2 29.9718511689896 9.61051392126263 12.72505056315 +Adsorbate-atom-position: 7 0 15.7247014801208 35.9002740222477 14.595261094803 +Adsorbate-atom-position: 7 1 15.2544873820532 35.1666163703757 15.3609275703836 +Adsorbate-atom-position: 7 2 14.7842732839857 34.4329587185037 16.1265940459643 +Adsorbate-atom-position: 8 0 19.5100082403155 20.2134013102439 7.06106189360826 +Adsorbate-atom-position: 8 1 20.1359973462158 20.4561378601499 6.11511442855857 +Adsorbate-atom-position: 8 2 20.7619864521159 20.698874410056 5.16916696350887 +Adsorbate-atom-position: 9 0 0.399651523999708 6.06533618308293 22.6814513594087 +Adsorbate-atom-position: 9 1 1.32108144654515 5.66186692668808 23.2591878538264 +Adsorbate-atom-position: 9 2 2.24251136909059 5.25839767029321 23.836924348244 +Adsorbate-atom-position: 10 0 10.8989012125167 25.85771773379 9.18253253940611 +Adsorbate-atom-position: 10 1 10.9040630153149 25.6222386068843 10.3183683270901 +Adsorbate-atom-position: 10 2 10.9092248181131 25.3867594799786 11.454204114774 +Adsorbate-atom-position: 11 0 1.32005565460215 28.4681194176572 6.20347279970882 +Adsorbate-atom-position: 11 1 0.955437751607855 27.4680780514356 6.66452708139562 +Adsorbate-atom-position: 11 2 0.590819848613624 26.4680366852141 7.12558136308248 Adsorbate-atom-velocity: 0 0 0 0 0 Adsorbate-atom-velocity: 0 1 0 0 0 Adsorbate-atom-velocity: 0 2 0 0 0 @@ -123,18 +111,6 @@ Adsorbate-atom-velocity: 10 2 0 0 0 Adsorbate-atom-velocity: 11 0 0 0 0 Adsorbate-atom-velocity: 11 1 0 0 0 Adsorbate-atom-velocity: 11 2 0 0 0 -Adsorbate-atom-velocity: 12 0 0 0 0 -Adsorbate-atom-velocity: 12 1 0 0 0 -Adsorbate-atom-velocity: 12 2 0 0 0 -Adsorbate-atom-velocity: 13 0 0 0 0 -Adsorbate-atom-velocity: 13 1 0 0 0 -Adsorbate-atom-velocity: 13 2 0 0 0 -Adsorbate-atom-velocity: 14 0 0 0 0 -Adsorbate-atom-velocity: 14 1 0 0 0 -Adsorbate-atom-velocity: 14 2 0 0 0 -Adsorbate-atom-velocity: 15 0 0 0 0 -Adsorbate-atom-velocity: 15 1 0 0 0 -Adsorbate-atom-velocity: 15 2 0 0 0 Adsorbate-atom-force: 0 0 0 0 0 Adsorbate-atom-force: 0 1 0 0 0 Adsorbate-atom-force: 0 2 0 0 0 @@ -171,18 +147,6 @@ Adsorbate-atom-force: 10 2 0 0 0 Adsorbate-atom-force: 11 0 0 0 0 Adsorbate-atom-force: 11 1 0 0 0 Adsorbate-atom-force: 11 2 0 0 0 -Adsorbate-atom-force: 12 0 0 0 0 -Adsorbate-atom-force: 12 1 0 0 0 -Adsorbate-atom-force: 12 2 0 0 0 -Adsorbate-atom-force: 13 0 0 0 0 -Adsorbate-atom-force: 13 1 0 0 0 -Adsorbate-atom-force: 13 2 0 0 0 -Adsorbate-atom-force: 14 0 0 0 0 -Adsorbate-atom-force: 14 1 0 0 0 -Adsorbate-atom-force: 14 2 0 0 0 -Adsorbate-atom-force: 15 0 0 0 0 -Adsorbate-atom-force: 15 1 0 0 0 -Adsorbate-atom-force: 15 2 0 0 0 Adsorbate-atom-charge: 0 0 -0.3256 Adsorbate-atom-charge: 0 1 0.6512 Adsorbate-atom-charge: 0 2 -0.3256 @@ -219,18 +183,6 @@ Adsorbate-atom-charge: 10 2 -0.3256 Adsorbate-atom-charge: 11 0 -0.3256 Adsorbate-atom-charge: 11 1 0.6512 Adsorbate-atom-charge: 11 2 -0.3256 -Adsorbate-atom-charge: 12 0 -0.3256 -Adsorbate-atom-charge: 12 1 0.6512 -Adsorbate-atom-charge: 12 2 -0.3256 -Adsorbate-atom-charge: 13 0 -0.3256 -Adsorbate-atom-charge: 13 1 0.6512 -Adsorbate-atom-charge: 13 2 -0.3256 -Adsorbate-atom-charge: 14 0 -0.3256 -Adsorbate-atom-charge: 14 1 0.6512 -Adsorbate-atom-charge: 14 2 -0.3256 -Adsorbate-atom-charge: 15 0 -0.3256 -Adsorbate-atom-charge: 15 1 0.6512 -Adsorbate-atom-charge: 15 2 -0.3256 Adsorbate-atom-scaling: 0 0 1 Adsorbate-atom-scaling: 0 1 1 Adsorbate-atom-scaling: 0 2 1 @@ -267,18 +219,6 @@ Adsorbate-atom-scaling: 10 2 1 Adsorbate-atom-scaling: 11 0 1 Adsorbate-atom-scaling: 11 1 1 Adsorbate-atom-scaling: 11 2 1 -Adsorbate-atom-scaling: 12 0 1 -Adsorbate-atom-scaling: 12 1 1 -Adsorbate-atom-scaling: 12 2 1 -Adsorbate-atom-scaling: 13 0 1 -Adsorbate-atom-scaling: 13 1 1 -Adsorbate-atom-scaling: 13 2 1 -Adsorbate-atom-scaling: 14 0 1 -Adsorbate-atom-scaling: 14 1 1 -Adsorbate-atom-scaling: 14 2 1 -Adsorbate-atom-scaling: 15 0 1 -Adsorbate-atom-scaling: 15 1 1 -Adsorbate-atom-scaling: 15 2 1 Adsorbate-atom-fixed: 0 0 0 0 0 Adsorbate-atom-fixed: 0 1 0 0 0 Adsorbate-atom-fixed: 0 2 0 0 0 @@ -315,15 +255,3 @@ Adsorbate-atom-fixed: 10 2 0 0 0 Adsorbate-atom-fixed: 11 0 0 0 0 Adsorbate-atom-fixed: 11 1 0 0 0 Adsorbate-atom-fixed: 11 2 0 0 0 -Adsorbate-atom-fixed: 12 0 0 0 0 -Adsorbate-atom-fixed: 12 1 0 0 0 -Adsorbate-atom-fixed: 12 2 0 0 0 -Adsorbate-atom-fixed: 13 0 0 0 0 -Adsorbate-atom-fixed: 13 1 0 0 0 -Adsorbate-atom-fixed: 13 2 0 0 0 -Adsorbate-atom-fixed: 14 0 0 0 0 -Adsorbate-atom-fixed: 14 1 0 0 0 -Adsorbate-atom-fixed: 14 2 0 0 0 -Adsorbate-atom-fixed: 15 0 0 0 0 -Adsorbate-atom-fixed: 15 1 0 0 0 -Adsorbate-atom-fixed: 15 2 0 0 0 diff --git a/Examples/MPS/1/result b/Examples/MPS/1/result index f17ca6f..3415357 100644 --- a/Examples/MPS/1/result +++ b/Examples/MPS/1/result @@ -1,5 +1,6 @@ There are 1 simulations running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- C lennard-jones 52.83 3.43 H lennard-jones 22.14 2.57 N lennard-jones 34.72 3.26 @@ -18,2257 +19,2973 @@ Si lennard-Jones 22.0 2.30 CH4 lennard-jones 158.5 3.72 C_co2 lennard-jones 29.933 2.745 O_co2 lennard-jones 85.671 3.017 -NumberofDefinition: 18, Mx_shift: 324 -Name: C, 0.0000000000, 12.0000000000, 0.0000000000, 0.0000000000 -Name: H, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000 -Name: N, 0.0000000000, 14.0000000000, 0.0000000000, 0.0000000000 -Name: P, 0.0000000000, 30.9700000000, 0.0000000000, 0.0000000000 -Name: Ni, 0.0000000000, 58.6934000000, 0.0000000000, 0.0000000000 -Name: Ht, 0.0000000000, 1.0007940000, 0.0000000000, 0.0000000000 -Name: OT, 0.0000000000, 15.9994000000, 0.0000000000, 0.0000000000 -Name: Op, 0.0000000000, 15.9994000000, 0.0000000000, 0.0000000000 -Name: Ow, 0.0000000000, 15.9994000000, 0.0000000000, 0.0000000000 -Name: Hw, 0.0000000000, 1.0007940000, 0.5200000000, 0.0000000000 -Name: Lw, 0.0000000000, 0.0000000000, -1.0400000000, 0.0000000000 -Name: Zr, 0.0000000000, 65.0000000000, 0.0000000000, 0.0000000000 -Name: Cl, 0.0000000000, 14.0000000000, 0.0000000000, 0.0000000000 -Name: O, 0.0000000000, 15.9990000000, -1.0250000000, 0.0000000000 -Name: Si, 0.0000000000, 28.0855000000, 2.0500000000, 0.0000000000 -Name: CH4, 0.0000000000, 16.0424600000, 0.0000000000, 0.0000000000 -Name: C_co2, 0.0000000000, 12.0000000000, 0.6512000000, 0.0000000000 -Name: O_co2, 0.0000000000, 15.9994000000, -0.3256000000, 0.0000000000 -found flag -Random Seed is 1.00000 -line is 19, Allocate space for adsorbate is 10240 -found SameFrameworkEverySimulation flag -found nochargeflag -Using Max Steps for a cycle! -Box Pointer Pressure = 0.00000 -======================================== -==== Working on Simulation box 0 ====== -======================================== +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: C, Name_j: C, ep: 43.9252786154, sig: 3.4300000000, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: C, Name_j: H, ep: 28.4356413395, sig: 3.0000000000, shift: 0.0000000000 +i: 2, ii: 0, jj: 2, Name_i: C, Name_j: N, ep: 35.6093525823, sig: 3.3450000000, shift: 0.0000000000 +i: 3, ii: 0, jj: 3, Name_i: C, Name_j: P, ep: 74.8637911818, sig: 3.5600000000, shift: 0.0000000000 +i: 4, ii: 0, jj: 4, Name_i: C, Name_j: Ni, ep: 16.6053370558, sig: 2.9750000000, shift: 0.0000000000 +i: 5, ii: 0, jj: 5, Name_i: C, Name_j: Ht, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 6, ii: 0, jj: 6, Name_i: C, Name_j: OT, ep: 58.2794834488, sig: 3.2250000000, shift: 0.0000000000 +i: 7, ii: 0, jj: 7, Name_i: C, Name_j: Op, ep: 53.3729885071, sig: 3.2920000000, shift: 0.0000000000 +i: 8, ii: 0, jj: 8, Name_i: C, Name_j: Ow, ep: 53.3729885071, sig: 3.2920000000, shift: 0.0000000000 +i: 9, ii: 0, jj: 9, Name_i: C, Name_j: Hw, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 10, ii: 0, jj: 10, Name_i: C, Name_j: Lw, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 11, ii: 0, jj: 11, Name_i: C, Name_j: Zr, ep: 35.6104294617, sig: 3.1065850000, shift: 0.0000000000 +i: 12, ii: 0, jj: 12, Name_i: C, Name_j: Cl, ep: 42.8781888542, sig: 3.8650000000, shift: 0.0000000000 +i: 13, ii: 0, jj: 13, Name_i: C, Name_j: O, ep: 43.9958947408, sig: 3.3650000000, shift: 0.0000000000 +i: 14, ii: 0, jj: 14, Name_i: C, Name_j: Si, ep: 28.3455938438, sig: 2.8650000000, shift: 0.0000000000 +i: 15, ii: 0, jj: 15, Name_i: C, Name_j: CH4, ep: 76.0832144377, sig: 3.5750000000, shift: 0.0000000000 +i: 16, ii: 0, jj: 16, Name_i: C, Name_j: C_co2, ep: 33.0635394083, sig: 3.0875000000, shift: 0.0000000000 +i: 17, ii: 0, jj: 17, Name_i: C, Name_j: O_co2, ep: 55.9359653596, sig: 3.2235000000, shift: 0.0000000000 +i: 19, ii: 1, jj: 1, Name_i: H, Name_j: H, ep: 18.4082087553, sig: 2.5700000000, shift: 0.0000000000 +i: 20, ii: 1, jj: 2, Name_i: H, Name_j: N, ep: 23.0522107151, sig: 2.9150000000, shift: 0.0000000000 +i: 21, ii: 1, jj: 3, Name_i: H, Name_j: P, ep: 48.4641186684, sig: 3.1300000000, shift: 0.0000000000 +i: 22, ii: 1, jj: 4, Name_i: H, Name_j: Ni, ep: 10.7496963872, sig: 2.5450000000, shift: 0.0000000000 +i: 23, ii: 1, jj: 5, Name_i: H, Name_j: Ht, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 24, ii: 1, jj: 6, Name_i: H, Name_j: OT, ep: 37.7280359064, sig: 2.7950000000, shift: 0.0000000000 +i: 25, ii: 1, jj: 7, Name_i: H, Name_j: Op, ep: 34.5517480195, sig: 2.8620000000, shift: 0.0000000000 +i: 26, ii: 1, jj: 8, Name_i: H, Name_j: Ow, ep: 34.5517480195, sig: 2.8620000000, shift: 0.0000000000 +i: 27, ii: 1, jj: 9, Name_i: H, Name_j: Hw, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 28, ii: 1, jj: 10, Name_i: H, Name_j: Lw, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 29, ii: 1, jj: 11, Name_i: H, Name_j: Zr, ep: 23.0529078480, sig: 2.6765850000, shift: 0.0000000000 +i: 30, ii: 1, jj: 12, Name_i: H, Name_j: Cl, ep: 27.7577931883, sig: 3.4350000000, shift: 0.0000000000 +i: 31, ii: 1, jj: 13, Name_i: H, Name_j: O, ep: 28.4813556725, sig: 2.9350000000, shift: 0.0000000000 +i: 32, ii: 1, jj: 14, Name_i: H, Name_j: Si, ep: 18.3499152539, sig: 2.4350000000, shift: 0.0000000000 +i: 33, ii: 1, jj: 15, Name_i: H, Name_j: CH4, ep: 49.2535293094, sig: 3.1450000000, shift: 0.0000000000 +i: 34, ii: 1, jj: 16, Name_i: H, Name_j: C_co2, ep: 21.4041430735, sig: 2.6575000000, shift: 0.0000000000 +i: 35, ii: 1, jj: 17, Name_i: H, Name_j: O_co2, ep: 36.2109268076, sig: 2.7935000000, shift: 0.0000000000 +i: 38, ii: 2, jj: 2, Name_i: N, Name_j: N, ep: 28.8677962053, sig: 3.2600000000, shift: 0.0000000000 +i: 39, ii: 2, jj: 3, Name_i: N, Name_j: P, ep: 60.6905913832, sig: 3.4750000000, shift: 0.0000000000 +i: 40, ii: 2, jj: 4, Name_i: N, Name_j: Ni, ep: 13.4616175607, sig: 2.8900000000, shift: 0.0000000000 +i: 41, ii: 2, jj: 5, Name_i: N, Name_j: Ht, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 42, ii: 2, jj: 6, Name_i: N, Name_j: OT, ep: 47.2460218776, sig: 3.1400000000, shift: 0.0000000000 +i: 43, ii: 2, jj: 7, Name_i: N, Name_j: Op, ep: 43.2684236966, sig: 3.2070000000, shift: 0.0000000000 +i: 44, ii: 2, jj: 8, Name_i: N, Name_j: Ow, ep: 43.2684236966, sig: 3.2070000000, shift: 0.0000000000 +i: 45, ii: 2, jj: 9, Name_i: N, Name_j: Hw, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 46, ii: 2, jj: 10, Name_i: N, Name_j: Lw, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 47, ii: 2, jj: 11, Name_i: N, Name_j: Zr, ep: 28.8686692101, sig: 3.0215850000, shift: 0.0000000000 +i: 48, ii: 2, jj: 12, Name_i: N, Name_j: Cl, ep: 34.7604976708, sig: 3.7800000000, shift: 0.0000000000 +i: 49, ii: 2, jj: 13, Name_i: N, Name_j: O, ep: 35.6665996753, sig: 3.2800000000, shift: 0.0000000000 +i: 50, ii: 2, jj: 14, Name_i: N, Name_j: Si, ep: 22.9792109955, sig: 2.7800000000, shift: 0.0000000000 +i: 51, ii: 2, jj: 15, Name_i: N, Name_j: CH4, ep: 61.6791536424, sig: 3.4900000000, shift: 0.0000000000 +i: 52, ii: 2, jj: 16, Name_i: N, Name_j: C_co2, ep: 26.8039559343, sig: 3.0025000000, shift: 0.0000000000 +i: 53, ii: 2, jj: 17, Name_i: N, Name_j: O_co2, ep: 45.3461782215, sig: 3.1385000000, shift: 0.0000000000 +i: 57, ii: 3, jj: 3, Name_i: P, Name_j: P, ep: 127.5936637576, sig: 3.6900000000, shift: 0.0000000000 +i: 58, ii: 3, jj: 4, Name_i: P, Name_j: Ni, ep: 28.3012088946, sig: 3.1050000000, shift: 0.0000000000 +i: 59, ii: 3, jj: 5, Name_i: P, Name_j: Ht, ep: 0.0000000000, sig: 1.8450000000, shift: 0.0000000000 +i: 60, ii: 3, jj: 6, Name_i: P, Name_j: OT, ep: 99.3282960661, sig: 3.3550000000, shift: 0.0000000000 +i: 61, ii: 3, jj: 7, Name_i: P, Name_j: Op, ep: 90.9659401670, sig: 3.4220000000, shift: 0.0000000000 +i: 62, ii: 3, jj: 8, Name_i: P, Name_j: Ow, ep: 90.9659401670, sig: 3.4220000000, shift: 0.0000000000 +i: 63, ii: 3, jj: 9, Name_i: P, Name_j: Hw, ep: 0.0000000000, sig: 1.8450000000, shift: 0.0000000000 +i: 64, ii: 3, jj: 10, Name_i: P, Name_j: Lw, ep: 0.0000000000, sig: 1.8450000000, shift: 0.0000000000 +i: 65, ii: 3, jj: 11, Name_i: P, Name_j: Zr, ep: 60.6924267564, sig: 3.2365850000, shift: 0.0000000000 +i: 66, ii: 3, jj: 12, Name_i: P, Name_j: Cl, ep: 73.0791898838, sig: 3.9950000000, shift: 0.0000000000 +i: 67, ii: 3, jj: 13, Name_i: P, Name_j: O, ep: 74.9841453613, sig: 3.4950000000, shift: 0.0000000000 +i: 68, ii: 3, jj: 14, Name_i: P, Name_j: Si, ep: 48.3106467469, sig: 2.9950000000, shift: 0.0000000000 +i: 69, ii: 3, jj: 15, Name_i: P, Name_j: CH4, ep: 129.6719806373, sig: 3.7050000000, shift: 0.0000000000 +i: 70, ii: 3, jj: 16, Name_i: P, Name_j: C_co2, ep: 56.3516496200, sig: 3.2175000000, shift: 0.0000000000 +i: 71, ii: 3, jj: 17, Name_i: P, Name_j: O_co2, ep: 95.3341347451, sig: 3.3535000000, shift: 0.0000000000 +i: 76, ii: 4, jj: 4, Name_i: Ni, Name_j: Ni, ep: 6.2774153615, sig: 2.5200000000, shift: 0.0000000000 +i: 77, ii: 4, jj: 5, Name_i: Ni, Name_j: Ht, ep: 0.0000000000, sig: 1.2600000000, shift: 0.0000000000 +i: 78, ii: 4, jj: 6, Name_i: Ni, Name_j: OT, ep: 22.0317433744, sig: 2.7700000000, shift: 0.0000000000 +i: 79, ii: 4, jj: 7, Name_i: Ni, Name_j: Op, ep: 20.1769116047, sig: 2.8370000000, shift: 0.0000000000 +i: 80, ii: 4, jj: 8, Name_i: Ni, Name_j: Ow, ep: 20.1769116047, sig: 2.8370000000, shift: 0.0000000000 +i: 81, ii: 4, jj: 9, Name_i: Ni, Name_j: Hw, ep: 0.0000000000, sig: 1.2600000000, shift: 0.0000000000 +i: 82, ii: 4, jj: 10, Name_i: Ni, Name_j: Lw, ep: 0.0000000000, sig: 1.2600000000, shift: 0.0000000000 +i: 83, ii: 4, jj: 11, Name_i: Ni, Name_j: Zr, ep: 13.4620246599, sig: 2.6515850000, shift: 0.0000000000 +i: 84, ii: 4, jj: 12, Name_i: Ni, Name_j: Cl, ep: 16.2094994206, sig: 3.4100000000, shift: 0.0000000000 +i: 85, ii: 4, jj: 13, Name_i: Ni, Name_j: O, ep: 16.6320324941, sig: 2.9100000000, shift: 0.0000000000 +i: 86, ii: 4, jj: 14, Name_i: Ni, Name_j: Si, ep: 10.7156551913, sig: 2.4100000000, shift: 0.0000000000 +i: 87, ii: 4, jj: 15, Name_i: Ni, Name_j: CH4, ep: 28.7621947965, sig: 3.1200000000, shift: 0.0000000000 +i: 88, ii: 4, jj: 16, Name_i: Ni, Name_j: C_co2, ep: 12.4992085068, sig: 2.6325000000, shift: 0.0000000000 +i: 89, ii: 4, jj: 17, Name_i: Ni, Name_j: O_co2, ep: 21.1458091472, sig: 2.7685000000, shift: 0.0000000000 +i: 95, ii: 5, jj: 5, Name_i: Ht, Name_j: Ht, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 96, ii: 5, jj: 6, Name_i: Ht, Name_j: OT, ep: 0.0000000000, sig: 1.5100000000, shift: 0.0000000000 +i: 97, ii: 5, jj: 7, Name_i: Ht, Name_j: Op, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 98, ii: 5, jj: 8, Name_i: Ht, Name_j: Ow, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 99, ii: 5, jj: 9, Name_i: Ht, Name_j: Hw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 100, ii: 5, jj: 10, Name_i: Ht, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 101, ii: 5, jj: 11, Name_i: Ht, Name_j: Zr, ep: 0.0000000000, sig: 1.3915850000, shift: 0.0000000000 +i: 102, ii: 5, jj: 12, Name_i: Ht, Name_j: Cl, ep: 0.0000000000, sig: 2.1500000000, shift: 0.0000000000 +i: 103, ii: 5, jj: 13, Name_i: Ht, Name_j: O, ep: 0.0000000000, sig: 1.6500000000, shift: 0.0000000000 +i: 104, ii: 5, jj: 14, Name_i: Ht, Name_j: Si, ep: 0.0000000000, sig: 1.1500000000, shift: 0.0000000000 +i: 105, ii: 5, jj: 15, Name_i: Ht, Name_j: CH4, ep: 0.0000000000, sig: 1.8600000000, shift: 0.0000000000 +i: 106, ii: 5, jj: 16, Name_i: Ht, Name_j: C_co2, ep: 0.0000000000, sig: 1.3725000000, shift: 0.0000000000 +i: 107, ii: 5, jj: 17, Name_i: Ht, Name_j: O_co2, ep: 0.0000000000, sig: 1.5085000000, shift: 0.0000000000 +i: 114, ii: 6, jj: 6, Name_i: OT, Name_j: OT, ep: 77.3244541213, sig: 3.0200000000, shift: 0.0000000000 +i: 115, ii: 6, jj: 7, Name_i: OT, Name_j: Op, ep: 70.8145809967, sig: 3.0870000000, shift: 0.0000000000 +i: 116, ii: 6, jj: 8, Name_i: OT, Name_j: Ow, ep: 70.8145809967, sig: 3.0870000000, shift: 0.0000000000 +i: 117, ii: 6, jj: 9, Name_i: OT, Name_j: Hw, ep: 0.0000000000, sig: 1.5100000000, shift: 0.0000000000 +i: 118, ii: 6, jj: 10, Name_i: OT, Name_j: Lw, ep: 0.0000000000, sig: 1.5100000000, shift: 0.0000000000 +i: 119, ii: 6, jj: 11, Name_i: OT, Name_j: Zr, ep: 47.2474506671, sig: 2.9015850000, shift: 0.0000000000 +i: 120, ii: 6, jj: 12, Name_i: OT, Name_j: Cl, ep: 56.8902184895, sig: 3.6600000000, shift: 0.0000000000 +i: 121, ii: 6, jj: 13, Name_i: OT, Name_j: O, ep: 58.3731759977, sig: 3.1600000000, shift: 0.0000000000 +i: 122, ii: 6, jj: 14, Name_i: OT, Name_j: Si, ep: 37.6085620704, sig: 2.6600000000, shift: 0.0000000000 +i: 123, ii: 6, jj: 15, Name_i: OT, Name_j: CH4, ep: 100.9462108455, sig: 3.3700000000, shift: 0.0000000000 +i: 124, ii: 6, jj: 16, Name_i: OT, Name_j: C_co2, ep: 43.8682703547, sig: 2.8825000000, shift: 0.0000000000 +i: 125, ii: 6, jj: 17, Name_i: OT, Name_j: O_co2, ep: 74.2151050632, sig: 3.0185000000, shift: 0.0000000000 +i: 133, ii: 7, jj: 7, Name_i: Op, Name_j: Op, ep: 64.8527679727, sig: 3.1540000000, shift: 0.0000000000 +i: 134, ii: 7, jj: 8, Name_i: Op, Name_j: Ow, ep: 64.8527679727, sig: 3.1540000000, shift: 0.0000000000 +i: 135, ii: 7, jj: 9, Name_i: Op, Name_j: Hw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 136, ii: 7, jj: 10, Name_i: Op, Name_j: Lw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 137, ii: 7, jj: 11, Name_i: Op, Name_j: Zr, ep: 43.2697321976, sig: 2.9685850000, shift: 0.0000000000 +i: 138, ii: 7, jj: 12, Name_i: Op, Name_j: Cl, ep: 52.1006844591, sig: 3.7270000000, shift: 0.0000000000 +i: 139, ii: 7, jj: 13, Name_i: Op, Name_j: O, ep: 53.4587931683, sig: 3.2270000000, shift: 0.0000000000 +i: 140, ii: 7, jj: 14, Name_i: Op, Name_j: Si, ep: 34.4423325735, sig: 2.7270000000, shift: 0.0000000000 +i: 141, ii: 7, jj: 15, Name_i: Op, Name_j: CH4, ep: 92.4476442215, sig: 3.4370000000, shift: 0.0000000000 +i: 142, ii: 7, jj: 16, Name_i: Op, Name_j: C_co2, ep: 40.1750419000, sig: 2.9495000000, shift: 0.0000000000 +i: 143, ii: 7, jj: 17, Name_i: Op, Name_j: O_co2, ep: 67.9670051137, sig: 3.0855000000, shift: 0.0000000000 +i: 152, ii: 8, jj: 8, Name_i: Ow, Name_j: Ow, ep: 64.8527679727, sig: 3.1540000000, shift: 0.0000000000 +i: 153, ii: 8, jj: 9, Name_i: Ow, Name_j: Hw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 154, ii: 8, jj: 10, Name_i: Ow, Name_j: Lw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 155, ii: 8, jj: 11, Name_i: Ow, Name_j: Zr, ep: 43.2697321976, sig: 2.9685850000, shift: 0.0000000000 +i: 156, ii: 8, jj: 12, Name_i: Ow, Name_j: Cl, ep: 52.1006844591, sig: 3.7270000000, shift: 0.0000000000 +i: 157, ii: 8, jj: 13, Name_i: Ow, Name_j: O, ep: 53.4587931683, sig: 3.2270000000, shift: 0.0000000000 +i: 158, ii: 8, jj: 14, Name_i: Ow, Name_j: Si, ep: 34.4423325735, sig: 2.7270000000, shift: 0.0000000000 +i: 159, ii: 8, jj: 15, Name_i: Ow, Name_j: CH4, ep: 92.4476442215, sig: 3.4370000000, shift: 0.0000000000 +i: 160, ii: 8, jj: 16, Name_i: Ow, Name_j: C_co2, ep: 40.1750419000, sig: 2.9495000000, shift: 0.0000000000 +i: 161, ii: 8, jj: 17, Name_i: Ow, Name_j: O_co2, ep: 67.9670051137, sig: 3.0855000000, shift: 0.0000000000 +i: 171, ii: 9, jj: 9, Name_i: Hw, Name_j: Hw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 172, ii: 9, jj: 10, Name_i: Hw, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 173, ii: 9, jj: 11, Name_i: Hw, Name_j: Zr, ep: 0.0000000000, sig: 1.3915850000, shift: 0.0000000000 +i: 174, ii: 9, jj: 12, Name_i: Hw, Name_j: Cl, ep: 0.0000000000, sig: 2.1500000000, shift: 0.0000000000 +i: 175, ii: 9, jj: 13, Name_i: Hw, Name_j: O, ep: 0.0000000000, sig: 1.6500000000, shift: 0.0000000000 +i: 176, ii: 9, jj: 14, Name_i: Hw, Name_j: Si, ep: 0.0000000000, sig: 1.1500000000, shift: 0.0000000000 +i: 177, ii: 9, jj: 15, Name_i: Hw, Name_j: CH4, ep: 0.0000000000, sig: 1.8600000000, shift: 0.0000000000 +i: 178, ii: 9, jj: 16, Name_i: Hw, Name_j: C_co2, ep: 0.0000000000, sig: 1.3725000000, shift: 0.0000000000 +i: 179, ii: 9, jj: 17, Name_i: Hw, Name_j: O_co2, ep: 0.0000000000, sig: 1.5085000000, shift: 0.0000000000 +i: 190, ii: 10, jj: 10, Name_i: Lw, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 191, ii: 10, jj: 11, Name_i: Lw, Name_j: Zr, ep: 0.0000000000, sig: 1.3915850000, shift: 0.0000000000 +i: 192, ii: 10, jj: 12, Name_i: Lw, Name_j: Cl, ep: 0.0000000000, sig: 2.1500000000, shift: 0.0000000000 +i: 193, ii: 10, jj: 13, Name_i: Lw, Name_j: O, ep: 0.0000000000, sig: 1.6500000000, shift: 0.0000000000 +i: 194, ii: 10, jj: 14, Name_i: Lw, Name_j: Si, ep: 0.0000000000, sig: 1.1500000000, shift: 0.0000000000 +i: 195, ii: 10, jj: 15, Name_i: Lw, Name_j: CH4, ep: 0.0000000000, sig: 1.8600000000, shift: 0.0000000000 +i: 196, ii: 10, jj: 16, Name_i: Lw, Name_j: C_co2, ep: 0.0000000000, sig: 1.3725000000, shift: 0.0000000000 +i: 197, ii: 10, jj: 17, Name_i: Lw, Name_j: O_co2, ep: 0.0000000000, sig: 1.5085000000, shift: 0.0000000000 +i: 209, ii: 11, jj: 11, Name_i: Zr, Name_j: Zr, ep: 28.8695422413, sig: 2.7831700000, shift: 0.0000000000 +i: 210, ii: 11, jj: 12, Name_i: Zr, Name_j: Cl, ep: 34.7615488796, sig: 3.5415850000, shift: 0.0000000000 +i: 211, ii: 11, jj: 13, Name_i: Zr, Name_j: O, ep: 35.6676782860, sig: 3.0415850000, shift: 0.0000000000 +i: 212, ii: 11, jj: 14, Name_i: Zr, Name_j: Si, ep: 22.9799059208, sig: 2.5415850000, shift: 0.0000000000 +i: 213, ii: 11, jj: 15, Name_i: Zr, Name_j: CH4, ep: 61.6810189112, sig: 3.2515850000, shift: 0.0000000000 +i: 214, ii: 11, jj: 16, Name_i: Zr, Name_j: C_co2, ep: 26.8047665255, sig: 2.7640850000, shift: 0.0000000000 +i: 215, ii: 11, jj: 17, Name_i: Zr, Name_j: O_co2, ep: 45.3475495569, sig: 2.9000850000, shift: 0.0000000000 +i: 228, ii: 12, jj: 12, Name_i: Cl, Name_j: Cl, ep: 41.8560595942, sig: 4.3000000000, shift: 0.0000000000 +i: 229, ii: 12, jj: 13, Name_i: Cl, Name_j: O, ep: 42.9471216341, sig: 3.8000000000, shift: 0.0000000000 +i: 230, ii: 12, jj: 14, Name_i: Cl, Name_j: Si, ep: 27.6698922427, sig: 3.3000000000, shift: 0.0000000000 +i: 231, ii: 12, jj: 15, Name_i: Cl, Name_j: CH4, ep: 74.2695445568, sig: 4.0100000000, shift: 0.0000000000 +i: 232, ii: 12, jj: 16, Name_i: Cl, Name_j: C_co2, ep: 32.2753715315, sig: 3.5225000000, shift: 0.0000000000 +i: 233, ii: 12, jj: 17, Name_i: Cl, Name_j: O_co2, ep: 54.6025651296, sig: 3.6585000000, shift: 0.0000000000 +i: 247, ii: 13, jj: 13, Name_i: O, Name_j: O, ep: 44.0666243917, sig: 3.3000000000, shift: 0.0000000000 +i: 248, ii: 13, jj: 14, Name_i: O, Name_j: Si, ep: 28.3911634127, sig: 2.8000000000, shift: 0.0000000000 +i: 249, ii: 13, jj: 15, Name_i: O, Name_j: CH4, ep: 76.2055290134, sig: 3.5100000000, shift: 0.0000000000 +i: 250, ii: 13, jj: 16, Name_i: O, Name_j: C_co2, ep: 33.1166937449, sig: 3.0225000000, shift: 0.0000000000 +i: 251, ii: 13, jj: 17, Name_i: O, Name_j: O_co2, ep: 56.0258903703, sig: 3.1585000000, shift: 0.0000000000 +i: 266, ii: 14, jj: 14, Name_i: Si, Name_j: Si, ep: 18.2918063513, sig: 2.3000000000, shift: 0.0000000000 +i: 267, ii: 14, jj: 15, Name_i: Si, Name_j: CH4, ep: 49.0975575515, sig: 3.0100000000, shift: 0.0000000000 +i: 268, ii: 14, jj: 16, Name_i: Si, Name_j: C_co2, ep: 21.3363623100, sig: 2.5225000000, shift: 0.0000000000 +i: 269, ii: 14, jj: 17, Name_i: Si, Name_j: O_co2, ep: 36.0962572196, sig: 2.6585000000, shift: 0.0000000000 +i: 285, ii: 15, jj: 15, Name_i: CH4, Name_j: CH4, ep: 131.7841503035, sig: 3.7200000000, shift: 0.0000000000 +i: 286, ii: 15, jj: 16, Name_i: CH4, Name_j: C_co2, ep: 57.2695367717, sig: 3.2325000000, shift: 0.0000000000 +i: 287, ii: 15, jj: 17, Name_i: CH4, Name_j: O_co2, ep: 96.8869903934, sig: 3.3685000000, shift: 0.0000000000 +i: 304, ii: 16, jj: 16, Name_i: C_co2, Name_j: C_co2, ep: 24.8876654324, sig: 2.7450000000, shift: 0.0000000000 +i: 305, ii: 16, jj: 17, Name_i: C_co2, Name_j: O_co2, ep: 42.1042518866, sig: 2.8810000000, shift: 0.0000000000 +i: 323, ii: 17, jj: 17, Name_i: O_co2, Name_j: O_co2, ep: 71.2307882691, sig: 3.0170000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: C, 0.00000, 12.00000, 0.00000, 0.00000 +Name: H, 0.00000, 1.00000, 0.00000, 0.00000 +Name: N, 0.00000, 14.00000, 0.00000, 0.00000 +Name: P, 0.00000, 30.97000, 0.00000, 0.00000 +Name: Ni, 0.00000, 58.69340, 0.00000, 0.00000 +Name: Ht, 0.00000, 1.00079, 0.00000, 0.00000 +Name: OT, 0.00000, 15.99940, 0.00000, 0.00000 +Name: Op, 0.00000, 15.99940, 0.00000, 0.00000 +Name: Ow, 0.00000, 15.99940, 0.00000, 0.00000 +Name: Hw, 0.00000, 1.00079, 0.52000, 0.00000 +Name: Lw, 0.00000, 0.00000, -1.04000, 0.00000 +Name: Zr, 0.00000, 65.00000, 0.00000, 0.00000 +Name: Cl, 0.00000, 14.00000, 0.00000, 0.00000 +Name: O, 0.00000, 15.99900, -1.02500, 0.00000 +Name: Si, 0.00000, 28.08550, 2.05000, 0.00000 +Name: CH4, 0.00000, 16.04246, 0.00000, 0.00000 +Name: C_co2, 0.00000, 12.00000, 0.65120, 0.00000 +Name: O_co2, 0.00000, 15.99940, -0.32560, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +Force Field OverWrite file not found +========================================== +====== Preparing Simulation box 0 ====== +========================================== +Force Field OverWrite file not found +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Partial Charges from pseudo_atoms.def file Reading Framework 0, FrameworkName: MFI-2x2x2-P1 Reading Framework 0, UnitCells: 1.00 1.00 1.00 -CIF FILE IS: MFI-2x2x2-P1.cif -Number of Unit Cells: 1.00000 1.00000 1.00000 -Box size: -40.0440000000 0.00000 0.00000 -0.0000000000 39.7980000000 0.00000 -0.0000000000 0.0000000000 26.7660000000 atom_site starts at line 30, and ends at 35 label location: 0, xyz location: 2 3 4, charge: 5 -Done reading Atoms in CIF file, there are 2304 Atoms +Atom Count 0, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 3, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 4, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 5, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 6, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 7, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 8, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 9, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 10, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 11, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 12, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 13, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 14, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 15, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 16, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 17, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 18, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 19, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 20, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 21, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 22, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 23, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 24, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 25, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 26, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 27, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 28, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 29, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 30, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 31, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 32, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 33, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 34, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 35, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 36, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 37, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 38, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 39, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 40, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 41, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 42, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 43, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 44, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 45, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 46, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 47, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 48, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 49, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 50, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 51, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 52, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 53, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 54, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 55, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 56, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 57, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 58, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 59, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 60, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 61, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 62, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 63, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 64, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 65, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 66, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 67, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 68, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 69, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 70, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 71, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 72, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 73, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 74, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 75, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 76, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 77, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 78, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 79, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 80, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 81, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 82, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 83, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 84, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 85, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 86, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 87, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 88, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 89, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 90, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 91, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 92, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 93, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 94, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 95, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 96, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 97, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 98, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 99, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 100, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 101, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 102, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 103, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 104, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 105, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 106, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 107, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 108, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 109, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 110, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 111, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 112, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 113, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 114, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 115, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 116, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 117, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 118, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 119, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 120, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 121, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 122, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 123, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 124, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 125, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 126, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 127, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 128, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 129, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 130, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 131, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 132, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 133, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 134, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 135, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 136, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 137, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 138, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 139, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 140, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 141, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 142, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 143, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 144, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 145, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 146, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 147, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 148, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 149, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 150, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 151, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 152, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 153, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 154, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 155, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 156, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 157, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 158, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 159, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 160, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 161, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 162, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 163, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 164, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 165, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 166, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 167, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 168, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 169, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 170, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 171, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 172, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 173, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 174, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 175, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 176, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 177, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 178, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 179, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 180, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 181, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 182, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 183, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 184, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 185, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 186, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 187, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 188, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 189, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 190, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 191, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 192, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 193, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 194, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 195, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 196, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 197, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 198, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 199, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 200, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 201, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 202, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 203, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 204, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 205, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 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AtomMass 28.085500 +Atom Count 231, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 232, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 233, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 234, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 235, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 236, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 237, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 238, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 239, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 240, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 241, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 242, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 243, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 244, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 245, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 246, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 247, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 248, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 249, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 250, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 251, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 252, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 253, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 254, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 255, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 256, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 257, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 258, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 259, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 260, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 261, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 262, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 263, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 264, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 265, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 266, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 267, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 268, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 269, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 270, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 271, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 272, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 273, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 274, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 275, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 276, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 277, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 278, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 279, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 280, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 281, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 282, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 283, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 284, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 285, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 286, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 287, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 288, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 289, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 290, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 291, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 292, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 293, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 294, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 295, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 296, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 297, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 298, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 299, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 300, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 301, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 302, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 303, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 304, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 305, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 306, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 307, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 308, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 309, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 310, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 311, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 312, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 313, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 314, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 315, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 316, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 317, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 318, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 319, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 320, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 321, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 322, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 323, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 324, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 325, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 326, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 327, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 328, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 329, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 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AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 343, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 344, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 345, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 346, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 347, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 348, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 349, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 350, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 351, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 352, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 353, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 354, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 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0, AtomMass 15.999000 +Atom Count 380, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 381, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 382, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 383, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 384, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 385, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 386, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 387, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 388, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 389, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 390, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 391, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 392, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 393, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 394, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 395, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 396, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 397, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 398, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 399, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 400, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 401, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 402, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 403, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 404, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 405, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 406, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 407, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 408, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 409, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 410, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 411, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 412, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 413, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 414, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 415, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 416, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 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AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 430, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 431, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 432, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 433, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 434, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 435, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 436, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 437, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 438, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 439, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 440, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 441, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 442, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 443, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 444, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 445, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 446, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 447, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 448, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 449, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 450, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 451, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 452, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 453, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 454, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 455, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 456, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 457, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 458, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 459, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 460, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 461, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 462, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 463, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 464, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 465, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 466, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 467, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 468, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 469, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 470, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 471, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 472, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 473, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 474, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 475, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 476, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 477, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 478, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 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AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 492, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 493, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 494, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 495, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 496, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 497, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 498, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 499, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 500, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 501, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 502, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 503, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 504, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 505, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 506, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 507, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 508, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 509, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 510, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 511, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 512, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 513, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 514, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 515, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 516, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 517, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 518, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 519, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 520, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 521, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 522, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 523, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 524, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 525, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 526, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 527, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 528, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 529, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 530, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 531, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 532, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 533, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 534, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 535, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 536, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 537, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 538, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 539, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 540, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 541, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 542, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 543, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 544, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 545, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 546, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 547, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 548, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 549, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 550, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 551, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 552, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 553, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 554, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 555, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 556, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 557, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 558, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 559, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 560, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 561, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 562, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 563, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 564, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 565, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 566, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 567, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 568, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 569, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 570, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 571, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 572, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 573, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 574, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 575, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 576, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 577, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 578, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 579, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 580, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 581, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 582, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 583, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 584, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 585, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 586, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 587, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 588, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 589, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 590, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 591, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 592, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 593, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 594, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 595, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 596, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 597, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 598, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 599, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 600, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 601, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 602, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 603, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 604, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 605, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 606, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 607, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 608, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 609, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 610, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 611, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 612, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 613, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 614, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 615, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 616, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 617, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 618, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 619, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 620, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 621, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 622, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 623, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 624, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 625, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 626, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 627, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 628, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 629, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 630, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 631, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 632, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 633, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 634, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 635, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 636, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 637, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 638, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 639, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 640, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 641, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 642, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 643, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 644, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 645, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 646, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 647, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 648, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 649, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 650, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 651, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 652, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 653, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 654, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 655, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 656, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 657, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 658, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 659, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 660, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 661, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 662, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 663, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 664, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 665, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 666, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 667, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 668, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 669, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 670, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 671, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 672, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 673, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 674, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 675, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 676, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 677, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 678, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 679, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 680, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 681, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 682, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 683, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 684, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 685, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 686, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 687, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 688, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 689, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 690, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 691, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 692, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 693, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 694, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 695, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 696, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 697, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 698, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 699, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 700, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 701, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 702, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 703, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 704, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 705, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 706, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 707, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 708, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 709, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 710, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 711, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 712, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 713, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 714, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 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13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 728, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 729, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 730, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 731, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 732, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 733, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 734, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 735, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 736, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 737, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 738, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 739, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 740, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 741, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 742, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 743, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 744, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 745, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 746, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 747, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 748, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 749, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 750, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 751, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 752, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 753, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 754, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 755, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 756, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 757, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 758, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 759, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 760, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 761, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 762, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 763, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 764, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 765, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 766, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 767, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 768, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 769, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 770, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 771, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 772, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 773, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 774, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 775, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 776, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 777, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 778, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 779, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 780, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 781, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 782, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 783, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 784, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 785, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 786, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 787, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 788, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 789, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 790, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 791, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 792, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 793, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 794, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 795, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 796, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 797, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 798, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 799, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 800, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 801, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 802, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 803, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 804, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 805, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 806, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 807, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 808, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 809, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 810, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 811, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 812, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 813, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 814, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 815, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 816, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 817, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 818, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 819, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 820, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 821, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 822, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 823, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 824, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 825, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 826, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 827, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 828, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 829, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 830, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 831, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 832, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 833, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 834, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 835, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 836, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 837, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 838, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 839, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 840, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 841, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 842, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 843, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 844, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 845, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 846, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 847, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 848, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 849, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 850, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 851, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 852, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 853, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 854, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 855, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 856, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 857, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 858, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 859, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 860, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 861, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 862, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 863, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 864, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 865, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 866, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 867, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 868, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 869, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 870, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 871, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 872, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 873, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 874, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 875, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 876, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 877, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 878, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 879, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 880, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 881, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 882, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 883, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 884, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 885, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 886, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 887, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 888, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 889, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 890, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 891, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 892, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 893, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 894, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 895, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 896, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 897, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 898, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 899, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 900, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 901, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 902, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 903, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 904, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 905, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 906, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 907, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 908, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 909, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 910, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 911, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 912, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 913, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 914, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 915, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 916, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 917, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 918, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 919, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 920, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 921, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 922, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 923, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 924, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 925, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 926, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 927, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 928, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 929, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 930, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 931, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 932, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 933, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 934, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 935, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 936, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 937, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 938, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 939, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 940, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 941, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 942, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 943, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 944, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 945, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 946, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 947, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 948, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 949, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 950, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 951, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 952, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 953, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 954, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 955, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 956, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 957, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 958, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 959, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 960, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 961, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 962, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 963, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 964, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 965, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 966, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 967, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 968, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 969, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 970, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 971, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 972, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 973, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 974, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 975, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 976, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 977, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 978, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 979, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 980, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 981, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 982, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 983, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 984, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 985, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 986, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 987, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 988, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 989, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 990, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 991, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 992, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 993, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 994, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 995, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 996, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 997, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 998, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 999, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1000, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1001, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1002, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1003, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1004, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1005, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1006, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1007, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1008, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1009, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1010, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1011, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1012, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1013, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1014, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1015, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1016, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1017, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1018, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1019, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1020, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1021, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1022, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1023, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1024, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1025, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1026, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1027, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1028, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1029, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1030, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1031, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1032, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1033, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1034, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1035, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1036, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1037, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1038, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1039, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1040, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1041, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1042, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1043, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1044, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1045, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1046, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1047, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1048, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1049, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1050, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1051, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1052, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1053, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1054, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1055, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1056, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1057, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1058, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1059, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1060, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1061, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1062, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1063, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1064, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1065, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1066, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1067, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1068, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1069, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1070, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1071, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1072, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1073, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1074, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1075, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1076, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1077, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1078, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1079, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1080, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1081, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1082, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1083, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1084, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1085, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1086, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1087, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1088, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1089, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1090, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1091, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1092, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1093, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1094, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1095, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1096, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1097, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1098, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1099, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1100, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1101, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1102, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1103, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1104, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1105, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1106, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1107, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1108, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1109, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1110, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1111, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1112, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1113, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1114, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1115, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1116, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1117, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1118, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1119, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1120, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1121, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1122, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1123, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1124, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1125, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1126, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1127, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1128, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1129, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1130, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1131, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1132, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1133, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1134, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1135, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1136, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1137, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1138, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1139, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1140, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1141, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1142, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1143, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1144, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1145, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1146, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1147, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1148, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1149, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1150, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1151, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1152, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1153, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1154, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1155, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1156, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1157, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1158, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1159, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1160, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1161, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1162, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1163, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1164, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1165, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1166, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1167, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1168, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1169, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1170, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1171, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1172, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1173, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1174, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1175, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1176, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1177, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1178, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1179, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1180, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1181, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1182, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1183, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1184, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1185, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1186, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1187, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1188, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1189, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1190, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1191, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1192, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1193, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1194, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1195, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1196, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1197, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1198, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1199, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1200, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1201, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1202, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1203, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1204, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1205, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1206, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1207, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1208, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1209, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1210, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1211, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1212, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1213, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1214, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1215, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1216, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1217, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1218, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1219, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1220, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1221, Component 0, AtomType 13 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AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1455, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1456, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1457, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1458, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1459, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1460, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1461, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1462, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1463, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1464, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1465, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1466, Component 0, AtomType 13 (O), MoleculeID 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Count 1479, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1480, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1481, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1482, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1483, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1484, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1485, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1486, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1487, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1488, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1489, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1490, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1491, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1492, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1493, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1494, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1495, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1496, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1497, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1498, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1499, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1500, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1501, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1502, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1503, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1504, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1505, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1506, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1507, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1508, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1509, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1510, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1511, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1512, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1513, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1514, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1515, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1516, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1517, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1518, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1519, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1520, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1521, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1522, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1523, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1524, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1525, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1526, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1527, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1528, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1529, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1530, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1531, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1532, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1533, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1534, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1535, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1536, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1537, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1538, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1539, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1540, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1541, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1542, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1543, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1544, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1545, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1546, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1547, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1548, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1549, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1550, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1551, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1552, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1553, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1554, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1555, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1556, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1557, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1558, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1559, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1560, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1561, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1562, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1563, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1564, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1565, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1566, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1567, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1568, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1569, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1570, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1571, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1572, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1573, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1574, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1575, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1576, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1577, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1578, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1579, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1580, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1581, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1582, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1583, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1584, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1585, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1586, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1587, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1588, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1589, Component 0, AtomType 13 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AtomMass 28.085500 +Atom Count 1602, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1603, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1604, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1605, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1606, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1607, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1608, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1609, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1610, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1611, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1612, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1613, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1614, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1615, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1616, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1617, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1618, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1619, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1620, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1621, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1622, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1623, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1624, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1625, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1626, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1627, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1628, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1629, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1630, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1631, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1632, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1633, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1634, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1635, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1636, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1637, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1638, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1639, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1640, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1641, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1642, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1643, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1644, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1645, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1646, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1647, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1648, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1649, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1650, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1651, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1652, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1653, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1654, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1655, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1656, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1657, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1658, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1659, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1660, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1661, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1662, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1663, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1664, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1665, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1666, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1667, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1668, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1669, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1670, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1671, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1672, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1673, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1674, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1675, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1676, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1677, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1678, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1679, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1680, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1681, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1682, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1683, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1684, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1685, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1686, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1687, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1688, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1689, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1690, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1691, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1692, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1693, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1694, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1695, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1696, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1697, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1698, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1699, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1700, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1701, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1702, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1703, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1704, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1705, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1706, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1707, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1708, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1709, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1710, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1711, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1712, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1713, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1714, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1715, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1716, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1717, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1718, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1719, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1720, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1721, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1722, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1723, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1724, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1725, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1726, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1727, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1728, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1729, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1730, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1731, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1732, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1733, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1734, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1735, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1736, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1737, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1738, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1739, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1740, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1741, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1742, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1743, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1744, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1745, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1746, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1747, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1748, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1749, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1750, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1751, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1752, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1753, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1754, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1755, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1756, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1757, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1758, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1759, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1760, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1761, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1762, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1763, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1764, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1765, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1766, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1767, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1768, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1769, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1770, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1771, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1772, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1773, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1774, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1775, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1776, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1777, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1778, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1779, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1780, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1781, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1782, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1783, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1784, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1785, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1786, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1787, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1788, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1789, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1790, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1791, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1792, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1793, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1794, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1795, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1796, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1797, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1798, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1799, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1800, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1801, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1802, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1803, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1804, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1805, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1806, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1807, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1808, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1809, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1810, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1811, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1812, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1813, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1814, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1815, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1816, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1817, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1818, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1819, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1820, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1821, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1822, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1823, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1824, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1825, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1826, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1827, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1828, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1829, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1830, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1831, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1832, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1833, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1834, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1835, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1836, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1837, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1838, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1839, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1840, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1841, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1842, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1843, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1844, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1845, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1846, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1847, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1848, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1849, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1850, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1851, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1852, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1853, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1854, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1855, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1856, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1857, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1858, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1859, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1860, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1861, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1862, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1863, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1864, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1865, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1866, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1867, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1868, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1869, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1870, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1871, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1872, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1873, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1874, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1875, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1876, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1877, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1878, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1879, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1880, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1881, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1882, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1883, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1884, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1885, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1886, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1887, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1888, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1889, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1890, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1891, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1892, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1893, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1894, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1895, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1896, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1897, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1898, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1899, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1900, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1901, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1902, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1903, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1904, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1905, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1906, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1907, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1908, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1909, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1910, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1911, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1912, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1913, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1914, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1915, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1916, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1917, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1918, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1919, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1920, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1921, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1922, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1923, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1924, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1925, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1926, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1927, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1928, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1929, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1930, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1931, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1932, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1933, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1934, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1935, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1936, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1937, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1938, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1939, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1940, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1941, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1942, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1943, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1944, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1945, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1946, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1947, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1948, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1949, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1950, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1951, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1952, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1953, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1954, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1955, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1956, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1957, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1958, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1959, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1960, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1961, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1962, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1963, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1964, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1965, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1966, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1967, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1968, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1969, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1970, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1971, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1972, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1973, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1974, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1975, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1976, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1977, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1978, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1979, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1980, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1981, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1982, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1983, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1984, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1985, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1986, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1987, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1988, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1989, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1990, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1991, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1992, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1993, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1994, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1995, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1996, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1997, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1998, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1999, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2000, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2001, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2002, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2003, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2004, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2005, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2006, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2007, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2008, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2009, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2010, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2011, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2012, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2013, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2014, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2015, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2016, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2017, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2018, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2019, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2020, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2021, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2022, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2023, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2024, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2025, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2026, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2027, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2028, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2029, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2030, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2031, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2032, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2033, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2034, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2035, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2036, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2037, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2038, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2039, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2040, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2041, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2042, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2043, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2044, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2045, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2046, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2047, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2048, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2049, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2050, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2051, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2052, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2053, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2054, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2055, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2056, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2057, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2058, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2059, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2060, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2061, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2062, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2063, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2064, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2065, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2066, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2067, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2068, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2069, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2070, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2071, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2072, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2073, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2074, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2075, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2076, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2077, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2078, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2079, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2080, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2081, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2082, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2083, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2084, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2085, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2086, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2087, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2088, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2089, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2090, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2091, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2092, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2093, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2094, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2095, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2096, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2097, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2098, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2099, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2100, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2101, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2102, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2103, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2104, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2105, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2106, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2107, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2108, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2109, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2110, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2111, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2112, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2113, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2114, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2115, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2116, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2117, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2118, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2119, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2120, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2121, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2122, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2123, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2124, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2125, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2126, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2127, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2128, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2129, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2130, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2131, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2132, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2133, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2134, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2135, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2136, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2137, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2138, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2139, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2140, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2141, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2142, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2143, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2144, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2145, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2146, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2147, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2148, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2149, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2150, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2151, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2152, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2153, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2154, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2155, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2156, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2157, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2158, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2159, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2160, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2161, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2162, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2163, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2164, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2165, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2166, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2167, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2168, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2169, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2170, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2171, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2172, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2173, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2174, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2175, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2176, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2177, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2178, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2179, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2180, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2181, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2182, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2183, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2184, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2185, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2186, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2187, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2188, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2189, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2190, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2191, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2192, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2193, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2194, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2195, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2196, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2197, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2198, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2199, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2200, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2201, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2202, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2203, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2204, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2205, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2206, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2207, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2208, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2209, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2210, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2211, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2212, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2213, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2214, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2215, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2216, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2217, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2218, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2219, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2220, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2221, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2222, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2223, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2224, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2225, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2226, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2227, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2228, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2229, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2230, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2231, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2232, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2233, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2234, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2235, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2236, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2237, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2238, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2239, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2240, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2241, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2242, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2243, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2244, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2245, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2246, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2247, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2248, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2249, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2250, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2251, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2252, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2253, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2254, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2255, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2256, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2257, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2258, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2259, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2260, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2261, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2262, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2263, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2264, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2265, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2266, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2267, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2268, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2269, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2270, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2271, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2272, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2273, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2274, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2275, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2276, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2277, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2278, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2279, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2280, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2281, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2282, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2283, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2284, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2285, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2286, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2287, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2288, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2289, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2290, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2291, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2292, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2293, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2294, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2295, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2296, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2297, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2298, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2299, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2300, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2301, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2302, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2303, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +component 0, totalmass: 46144.12800 +Finished Reading Atoms +NMol = 1, pos_size: 2304, NMol in FrameworkDef: 1 +Framework Comp [0], size: 2304, Molsize: 2304, Allocate_size: 2304, component mass: 46144.128000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: MFI-2x2x2-P1.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +40.04400 0.00000 0.00000 +0.00000 39.79800 0.00000 +0.00000 0.00000 26.76600 +Framework Pseudo Atom[13], Name: O, #: 1536 +Framework Pseudo Atom[14], Name: Si, #: 768 +NumberOfPseudoAtoms size: 2 +Framework Component [0], Pseudo Atom [13], Name: O, #: 1536 +Framework Component [0], Pseudo Atom [14], Name: Si, #: 768 +Overall Mass: 46144.128000 +---------------------------------------------------- +Reading CIF File The Simulation Box is Cubic -tol: 3.36610, tol1: 3.18942, ALpha is 0.26506, Prefactor: 138935.48350, kmax: 11 11 7, ReciprocalCutOff: 133.40250 -Component 0 starts at 39 +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +Using RASPA-2 way, need to specify the Precision of Ewald +tol: 3.36610, tol1: 3.18942 +ALpha is 0.26506, Prefactor: 138935.48350 +kmax: 11 11 7, ReciprocalCutOff: 133.40250 +------------------------------------------------------ +Writing Movies every 5000 MC step(s) or cycle(s) +Printing Loadings and energies every 5000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 33 +-------------- READING AdsorbateComponent 0 (CO2) -------------- Adsorbate Component is rigid +O_co2, type: 17, Acharge = -0.32560 +C_co2, type: 16, Acharge = 0.65120 +O_co2, type: 17, Acharge = -0.32560 Bonds not implemented. Break -AxAyAz: 0.00000 0.00000 -1.16000; Molxyz: 0.00000 0.00000 -1.16000 -idealrosen: 1.0000000000 -Translation Prob: 0.2500000000, Rotation Prob: 0.5000000000, Widom Prob: 0.5000000000, CBCFProb: 0.7500000000, Swap Prob -reference size: 2 -CreateMolecule size: 2 -DEVICE_BOX Pressure: 0.0006022137 -Sim 0, Pressure (Managed): 0.00060, Pressure (CPU): 0.00060, Box[0]: 0.00060 -Box[0] Volume: 42656.20098 -All Copy DONE +Atom [0]: Type [17], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 -1.16000 +Atom [1]: Type [16], Name: C_co2, Mass: 12.000000, position: 0.00000 0.00000 0.00000 +Atom [2]: Type [17], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 1.16000 +Adsorbate Type[16], Name: C_co2, #: 1 +Adsorbate Type[17], Name: O_co2, #: 2 +current adsorbate mass is: 43.998800 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (CO2) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- System allocate_sizes are: 2304, 10240 Component allocate_sizes are: 2304, 10240 +Allocated Blocksum size: 16001 Allocated 16001 doubles for Blocksums -Preparing device widom -DONE device_system[0], size = 2304, allocate_size = 2304 -DONE device_system[1], size = 0, allocate_size = 10240 -CPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -GPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -Total ewaldE Fourier: 409293.4653298093, Framework Fourier: 409293.4653298093 -Component: 0, SelfAtomE: 100586536.82690 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00060 +Box Volume: 42656.20098 +Box Beta: 0.00404 +Box Temperature: 298.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 0.00000, Host-Host Fourier: 409293.46532, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 100586536.82400 Component: 1, SelfAtomE: 0.00000 -Component: 0, Intra-Molecular ExclusionE: 115033008.45444 +Component: 0, Intra-Molecular ExclusionE: 115033008.45111 Component: 1, Intra-Molecular ExclusionE: 0.00000 -Framework Ewald: 14855765.0928648934 -HostEwald took 0.35725 sec -Component 0, Intra Exclusion Energy: -115033008.45444 -Component 0, Atom Self Exclusion Energy: 100586536.82690 -DEBUG: comp: 0, IntraE: -115033008.45444, SelfE: 100586536.82690 +HostEwald took 0.21296 sec +Component 0, Intra Exclusion Energy: -115033008.45111 +Component 0, Atom Self Exclusion Energy: 100586536.82400 +DEBUG: comp: 0, IntraE: -115033008.45111, SelfE: 100586536.82400 Component 1, Intra Exclusion Energy: -13173.67573 Component 1, Atom Self Exclusion Energy: 13215.98988 DEBUG: comp: 1, IntraE: -13173.67573, SelfE: 13215.98988 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** Allocated 110592 110592 73728 space for eikxyz Wave Vector 0 is 0.00000 0.00000 Wave Vector 1 is 0.00000 0.00000 Wave Vector 2 is 0.00000 0.00000 Wave Vector 3 is 0.00000 0.00000 Wave Vector 4 is 0.00000 0.00000 -Wave Vector 5 is -0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 Wave Vector 6 is 0.00000 0.00000 -Wave Vector 7 is -0.00000 -0.00000 +Wave Vector 7 is 0.00000 0.00000 Wave Vector 8 is 0.00000 0.00000 -Wave Vector 9 is 0.00000 -0.00000 -INITIAL STATE of sim 0: -VDW + Real (CPU): 0.00000 (0.00033 secs) -VDW + Real (1 thread GPU): 0.00000 (0.00252 secs) -VDW + Real (Parallel GPU): 0.00000 (0.00000 secs) -Ewald (CPU): -0.00000 (0.35725 secs), Ewald (Parallel GPU): 0.00001 (0.00086 secs) +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: -0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: -0.00000 +GPU Ewald: 409293.46532 +Ewald Summation (total energy) on the CPU took 0.21296 secs +Ewald Summation (total energy) on the GPU took 0.00888 secs +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== Component 1, Need to create 0 full molecule -CPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -GPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -Total ewaldE Fourier: 409293.4653298093, Framework Fourier: 409293.4653298093 -Component: 0, SelfAtomE: 100586536.82690 +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 0.00000, Host-Host Fourier: 409293.46532, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 100586536.82400 Component: 1, SelfAtomE: 0.00000 -Component: 0, Intra-Molecular ExclusionE: 115033008.45444 +Component: 0, Intra-Molecular ExclusionE: 115033008.45111 Component: 1, Intra-Molecular ExclusionE: 0.00000 -Framework Ewald: 14855765.0928648934 -HostEwald took 0.35702 sec -AFTER CREATING MOLECULES of sim 0: -VDW + Real (CPU): 0.00000 (0.00056 secs) -VDW + Real (1 thread GPU): 0.00000 (0.00065 secs) -VDW + Real (Parallel GPU): 0.00000 (0.00000 secs) -Ewald (CPU): -0.00000 (0.35702 secs), Ewald (Parallel GPU): 0.00001 (0.00070 secs) +HostEwald took 0.21239 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: -0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: -0.00000 +GPU Ewald: 409293.46532 +Ewald Summation (total energy) on the CPU took 0.21240 secs +Ewald Summation (total energy) on the GPU took 0.00064 secs +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00060, temp: 298.00000 +Number of Frameworks: 1 +INITIALIZATION Cycle: 0, 0 Adsorbate Molecules, Total Energy: 14855765.09240 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 0 Molecules || +Cycle [4], Printing DeltaE +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, HGEwaldE: 0.00000, GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +INITIALIZATION Cycle: 5000, 31 Adsorbate Molecules, Total Energy: 14775724.66209 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 31 Molecules || +INITIALIZATION Cycle: 10000, 15 Adsorbate Molecules, Total Energy: 14817371.75498 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 15 Molecules || +INITIALIZATION Cycle: 15000, 23 Adsorbate Molecules, Total Energy: 14797091.42784 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 23 Molecules || +INITIALIZATION Cycle: 20000, 18 Adsorbate Molecules, Total Energy: 14814657.53534 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 18 Molecules || +INITIALIZATION Cycle: 25000, 20 Adsorbate Molecules, Total Energy: 14806184.95225 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 20 Molecules || +INITIALIZATION Cycle: 30000, 23 Adsorbate Molecules, Total Energy: 14793920.52510 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 23 Molecules || +INITIALIZATION Cycle: 35000, 19 Adsorbate Molecules, Total Energy: 14807665.20725 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 19 Molecules || +INITIALIZATION Cycle: 40000, 27 Adsorbate Molecules, Total Energy: 14788343.60143 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 27 Molecules || +INITIALIZATION Cycle: 45000, 15 Adsorbate Molecules, Total Energy: 14817116.79254 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 15 Molecules || +INITIALIZATION Cycle: 50000, 18 Adsorbate Molecules, Total Energy: 14810788.74407 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 18 Molecules || +INITIALIZATION Cycle: 55000, 27 Adsorbate Molecules, Total Energy: 14787220.33216 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 27 Molecules || +INITIALIZATION Cycle: 60000, 18 Adsorbate Molecules, Total Energy: 14809071.02272 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 18 Molecules || +INITIALIZATION Cycle: 65000, 16 Adsorbate Molecules, Total Energy: 14815577.20860 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 16 Molecules || +INITIALIZATION Cycle: 70000, 11 Adsorbate Molecules, Total Energy: 14828261.58482 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 11 Molecules || +INITIALIZATION Cycle: 75000, 20 Adsorbate Molecules, Total Energy: 14804791.17154 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 20 Molecules || +INITIALIZATION Cycle: 80000, 15 Adsorbate Molecules, Total Energy: 14821077.51804 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 15 Molecules || +INITIALIZATION Cycle: 85000, 26 Adsorbate Molecules, Total Energy: 14790511.72215 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 26 Molecules || +INITIALIZATION Cycle: 90000, 21 Adsorbate Molecules, Total Energy: 14800842.90577 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 21 Molecules || +INITIALIZATION Cycle: 95000, 19 Adsorbate Molecules, Total Energy: 14808105.52290 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 19 Molecules || +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================SWAP MOVES===================== +Insertion Performed: 12530 +Insertion Accepted: 3950 +Deletion Performed: 12512 +Deletion Accepted: 3938 +Reinsertion Performed: 24883 +Reinsertion Accepted: 4246 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00060, temp: 298.00000 +Number of Frameworks: 1 Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00060, temp: 298.00000 -Cycle: 0, 0 Adsorbate Molecules, Total Energy: 0.00000 -Cycle: 50, 6 Adsorbate Molecules, Total Energy: -13990.61326 -Cycle: 100, 8 Adsorbate Molecules, Total Energy: -17572.29162 -Cycle: 150, 8 Adsorbate Molecules, Total Energy: -17261.91188 -Cycle: 200, 11 Adsorbate Molecules, Total Energy: -24631.63982 -Cycle: 250, 8 Adsorbate Molecules, Total Energy: -19158.47288 -Cycle: 300, 8 Adsorbate Molecules, Total Energy: -19408.73667 -Cycle: 350, 12 Adsorbate Molecules, Total Energy: -29792.73894 -Cycle: 400, 13 Adsorbate Molecules, Total Energy: -33075.54355 -Cycle: 450, 13 Adsorbate Molecules, Total Energy: -33254.33773 -Cycle: 500, 12 Adsorbate Molecules, Total Energy: -31508.22338 -Cycle: 550, 12 Adsorbate Molecules, Total Energy: -31526.36562 -Cycle: 600, 13 Adsorbate Molecules, Total Energy: -34733.28768 -Cycle: 650, 12 Adsorbate Molecules, Total Energy: -32466.06599 -Cycle: 700, 13 Adsorbate Molecules, Total Energy: -33711.65282 -Cycle: 750, 14 Adsorbate Molecules, Total Energy: -36482.74679 -Cycle: 800, 17 Adsorbate Molecules, Total Energy: -41859.52080 -Cycle: 850, 18 Adsorbate Molecules, Total Energy: -45616.62977 -Cycle: 900, 15 Adsorbate Molecules, Total Energy: -37748.41506 -Cycle: 950, 18 Adsorbate Molecules, Total Energy: -45999.24919 -Cycle: 1000, 16 Adsorbate Molecules, Total Energy: -41054.72464 -Cycle: 1050, 16 Adsorbate Molecules, Total Energy: -42735.32968 -Cycle: 1100, 19 Adsorbate Molecules, Total Energy: -50663.05925 -Cycle: 1150, 17 Adsorbate Molecules, Total Energy: -46269.01969 -Cycle: 1200, 18 Adsorbate Molecules, Total Energy: -47593.69679 -Cycle: 1250, 19 Adsorbate Molecules, Total Energy: -49867.16845 -Cycle: 1300, 20 Adsorbate Molecules, Total Energy: -51498.16162 -Cycle: 1350, 17 Adsorbate Molecules, Total Energy: -45146.00483 -Cycle: 1400, 17 Adsorbate Molecules, Total Energy: -45021.47501 -Cycle: 1450, 16 Adsorbate Molecules, Total Energy: -42789.15806 -Cycle: 1500, 16 Adsorbate Molecules, Total Energy: -42995.75965 -Cycle: 1550, 16 Adsorbate Molecules, Total Energy: -43487.88673 -Cycle: 1600, 17 Adsorbate Molecules, Total Energy: -45003.32906 -Cycle: 1650, 15 Adsorbate Molecules, Total Energy: -39878.33413 -Cycle: 1700, 16 Adsorbate Molecules, Total Energy: -42793.17194 -Cycle: 1750, 15 Adsorbate Molecules, Total Energy: -40248.25609 -Cycle: 1800, 14 Adsorbate Molecules, Total Energy: -37981.19528 -Cycle: 1850, 13 Adsorbate Molecules, Total Energy: -36256.80056 -Cycle: 1900, 14 Adsorbate Molecules, Total Energy: -38684.90319 -Cycle: 1950, 15 Adsorbate Molecules, Total Energy: -40570.27812 -Cycle: 2000, 17 Adsorbate Molecules, Total Energy: -45165.33222 -Cycle: 2050, 17 Adsorbate Molecules, Total Energy: -44822.39150 -Cycle: 2100, 16 Adsorbate Molecules, Total Energy: -41564.78980 -Cycle: 2150, 16 Adsorbate Molecules, Total Energy: -41375.65866 -Cycle: 2200, 15 Adsorbate Molecules, Total Energy: -38651.91942 -Cycle: 2250, 15 Adsorbate Molecules, Total Energy: -38236.82584 -Cycle: 2300, 16 Adsorbate Molecules, Total Energy: -40990.93529 -Cycle: 2350, 14 Adsorbate Molecules, Total Energy: -37265.50569 -Cycle: 2400, 15 Adsorbate Molecules, Total Energy: -39075.02695 -Cycle: 2450, 16 Adsorbate Molecules, Total Energy: -42456.86388 -Cycle: 2500, 17 Adsorbate Molecules, Total Energy: -44282.21389 -Cycle: 2550, 18 Adsorbate Molecules, Total Energy: -47564.73360 -Cycle: 2600, 15 Adsorbate Molecules, Total Energy: -39847.47368 -Cycle: 2650, 17 Adsorbate Molecules, Total Energy: -44492.61889 -Cycle: 2700, 18 Adsorbate Molecules, Total Energy: -47628.94989 -Cycle: 2750, 18 Adsorbate Molecules, Total Energy: -46319.28445 -Cycle: 2800, 19 Adsorbate Molecules, Total Energy: -49998.16849 -Cycle: 2850, 20 Adsorbate Molecules, Total Energy: -50789.26544 -Cycle: 2900, 20 Adsorbate Molecules, Total Energy: -50888.63114 -Cycle: 2950, 25 Adsorbate Molecules, Total Energy: -62678.30040 -Cycle: 3000, 25 Adsorbate Molecules, Total Energy: -62646.20951 -Cycle: 3050, 25 Adsorbate Molecules, Total Energy: -62566.13501 -Cycle: 3100, 24 Adsorbate Molecules, Total Energy: -61116.57835 -Cycle: 3150, 25 Adsorbate Molecules, Total Energy: -61475.48635 -Cycle: 3200, 20 Adsorbate Molecules, Total Energy: -49464.32589 -Cycle: 3250, 23 Adsorbate Molecules, Total Energy: -56540.99591 -Cycle: 3300, 22 Adsorbate Molecules, Total Energy: -53340.70545 -Cycle: 3350, 25 Adsorbate Molecules, Total Energy: -60988.13991 -Cycle: 3400, 22 Adsorbate Molecules, Total Energy: -53565.73434 -Cycle: 3450, 22 Adsorbate Molecules, Total Energy: -53965.84612 -Cycle: 3500, 21 Adsorbate Molecules, Total Energy: -53784.81084 -Cycle: 3550, 20 Adsorbate Molecules, Total Energy: -50487.30257 -Cycle: 3600, 19 Adsorbate Molecules, Total Energy: -47750.10131 -Cycle: 3650, 19 Adsorbate Molecules, Total Energy: -46764.59943 -Cycle: 3700, 18 Adsorbate Molecules, Total Energy: -44636.89020 -Cycle: 3750, 18 Adsorbate Molecules, Total Energy: -44118.92774 -Cycle: 3800, 16 Adsorbate Molecules, Total Energy: -40220.05267 -Cycle: 3850, 15 Adsorbate Molecules, Total Energy: -37724.30628 -Cycle: 3900, 14 Adsorbate Molecules, Total Energy: -36617.46978 -Cycle: 3950, 15 Adsorbate Molecules, Total Energy: -37448.03045 -Cycle: 4000, 17 Adsorbate Molecules, Total Energy: -43043.44683 -Cycle: 4050, 17 Adsorbate Molecules, Total Energy: -43794.48237 -Cycle: 4100, 16 Adsorbate Molecules, Total Energy: -39868.31095 -Cycle: 4150, 18 Adsorbate Molecules, Total Energy: -45472.67376 -Cycle: 4200, 18 Adsorbate Molecules, Total Energy: -45964.92798 -Cycle: 4250, 20 Adsorbate Molecules, Total Energy: -51142.59274 -Cycle: 4300, 19 Adsorbate Molecules, Total Energy: -48866.89521 -Cycle: 4350, 17 Adsorbate Molecules, Total Energy: -44221.21494 -Cycle: 4400, 20 Adsorbate Molecules, Total Energy: -50784.33709 -Cycle: 4450, 22 Adsorbate Molecules, Total Energy: -54109.03485 -Cycle: 4500, 21 Adsorbate Molecules, Total Energy: -52611.05472 -Cycle: 4550, 18 Adsorbate Molecules, Total Energy: -44861.09312 -Cycle: 4600, 15 Adsorbate Molecules, Total Energy: -36584.69027 -Cycle: 4650, 16 Adsorbate Molecules, Total Energy: -37901.54957 -Cycle: 4700, 19 Adsorbate Molecules, Total Energy: -44967.58945 -Cycle: 4750, 21 Adsorbate Molecules, Total Energy: -48972.62297 -Cycle: 4800, 16 Adsorbate Molecules, Total Energy: -39643.72070 -Cycle: 4850, 17 Adsorbate Molecules, Total Energy: -42056.98537 -Cycle: 4900, 18 Adsorbate Molecules, Total Energy: -45833.45267 -Cycle: 4950, 17 Adsorbate Molecules, Total Energy: -42050.73578 -Cycle: 5000, 18 Adsorbate Molecules, Total Energy: -45706.62535 -Cycle: 5050, 17 Adsorbate Molecules, Total Energy: -44620.21888 -Cycle: 5100, 17 Adsorbate Molecules, Total Energy: -44242.67358 -Cycle: 5150, 20 Adsorbate Molecules, Total Energy: -48751.62943 -Cycle: 5200, 23 Adsorbate Molecules, Total Energy: -58022.85974 -Cycle: 5250, 25 Adsorbate Molecules, Total Energy: -63710.45707 -Cycle: 5300, 21 Adsorbate Molecules, Total Energy: -54935.19546 -Cycle: 5350, 22 Adsorbate Molecules, Total Energy: -55876.69766 -Cycle: 5400, 19 Adsorbate Molecules, Total Energy: -49582.29903 -Cycle: 5450, 20 Adsorbate Molecules, Total Energy: -53124.18619 -Cycle: 5500, 20 Adsorbate Molecules, Total Energy: -54218.85514 -Cycle: 5550, 23 Adsorbate Molecules, Total Energy: -60589.28327 -Cycle: 5600, 24 Adsorbate Molecules, Total Energy: -63083.86300 -Cycle: 5650, 23 Adsorbate Molecules, Total Energy: -60997.06713 -Cycle: 5700, 22 Adsorbate Molecules, Total Energy: -59346.22787 -Cycle: 5750, 22 Adsorbate Molecules, Total Energy: -56589.04097 -Cycle: 5800, 19 Adsorbate Molecules, Total Energy: -47881.88358 -Cycle: 5850, 19 Adsorbate Molecules, Total Energy: -48713.20998 -Cycle: 5900, 16 Adsorbate Molecules, Total Energy: -42615.80903 -Cycle: 5950, 17 Adsorbate Molecules, Total Energy: -43326.64632 -Cycle: 6000, 17 Adsorbate Molecules, Total Energy: -43107.18380 -Cycle: 6050, 14 Adsorbate Molecules, Total Energy: -36915.18216 -Cycle: 6100, 14 Adsorbate Molecules, Total Energy: -39031.39734 -Cycle: 6150, 17 Adsorbate Molecules, Total Energy: -45988.38053 -Cycle: 6200, 19 Adsorbate Molecules, Total Energy: -50531.65430 -Cycle: 6250, 19 Adsorbate Molecules, Total Energy: -50688.59599 -Cycle: 6300, 19 Adsorbate Molecules, Total Energy: -49056.54642 -Cycle: 6350, 17 Adsorbate Molecules, Total Energy: -44581.75420 -Cycle: 6400, 16 Adsorbate Molecules, Total Energy: -42807.88247 -Cycle: 6450, 15 Adsorbate Molecules, Total Energy: -41410.12057 -Cycle: 6500, 15 Adsorbate Molecules, Total Energy: -41344.34063 -Cycle: 6550, 13 Adsorbate Molecules, Total Energy: -36674.33644 -Cycle: 6600, 14 Adsorbate Molecules, Total Energy: -37932.07275 -Cycle: 6650, 12 Adsorbate Molecules, Total Energy: -34233.01953 -Cycle: 6700, 14 Adsorbate Molecules, Total Energy: -37580.97535 -Cycle: 6750, 15 Adsorbate Molecules, Total Energy: -38778.73215 -Cycle: 6800, 15 Adsorbate Molecules, Total Energy: -38340.28705 -Cycle: 6850, 14 Adsorbate Molecules, Total Energy: -36997.65362 -Cycle: 6900, 15 Adsorbate Molecules, Total Energy: -39285.23984 -Cycle: 6950, 13 Adsorbate Molecules, Total Energy: -34056.83953 -Cycle: 7000, 14 Adsorbate Molecules, Total Energy: -35908.39201 -Cycle: 7050, 19 Adsorbate Molecules, Total Energy: -49393.71369 -Cycle: 7100, 19 Adsorbate Molecules, Total Energy: -50182.42820 -Cycle: 7150, 19 Adsorbate Molecules, Total Energy: -49681.30328 -Cycle: 7200, 22 Adsorbate Molecules, Total Energy: -56487.19747 -Cycle: 7250, 20 Adsorbate Molecules, Total Energy: -52653.45637 -Cycle: 7300, 19 Adsorbate Molecules, Total Energy: -50355.12257 -Cycle: 7350, 20 Adsorbate Molecules, Total Energy: -52073.93740 -Cycle: 7400, 20 Adsorbate Molecules, Total Energy: -52908.40674 -Cycle: 7450, 21 Adsorbate Molecules, Total Energy: -55023.88122 -Cycle: 7500, 23 Adsorbate Molecules, Total Energy: -59200.71088 -Cycle: 7550, 21 Adsorbate Molecules, Total Energy: -53053.17363 -Cycle: 7600, 21 Adsorbate Molecules, Total Energy: -53636.41849 -Cycle: 7650, 22 Adsorbate Molecules, Total Energy: -55596.18572 -Cycle: 7700, 20 Adsorbate Molecules, Total Energy: -49254.92681 -Cycle: 7750, 21 Adsorbate Molecules, Total Energy: -50946.84488 -Cycle: 7800, 21 Adsorbate Molecules, Total Energy: -50991.43087 -Cycle: 7850, 20 Adsorbate Molecules, Total Energy: -48218.73049 -Cycle: 7900, 20 Adsorbate Molecules, Total Energy: -47877.54240 -Cycle: 7950, 21 Adsorbate Molecules, Total Energy: -49842.70163 -Cycle: 8000, 21 Adsorbate Molecules, Total Energy: -49809.71275 -Cycle: 8050, 20 Adsorbate Molecules, Total Energy: -49037.35610 -Cycle: 8100, 19 Adsorbate Molecules, Total Energy: -45960.72734 -Cycle: 8150, 17 Adsorbate Molecules, Total Energy: -43131.82932 -Cycle: 8200, 18 Adsorbate Molecules, Total Energy: -45391.28860 -Cycle: 8250, 19 Adsorbate Molecules, Total Energy: -48248.75426 -Cycle: 8300, 18 Adsorbate Molecules, Total Energy: -45081.05289 -Cycle: 8350, 20 Adsorbate Molecules, Total Energy: -50038.87538 -Cycle: 8400, 19 Adsorbate Molecules, Total Energy: -48052.55436 -Cycle: 8450, 20 Adsorbate Molecules, Total Energy: -50822.33710 -Cycle: 8500, 19 Adsorbate Molecules, Total Energy: -47904.31443 -Cycle: 8550, 19 Adsorbate Molecules, Total Energy: -49495.85508 -Cycle: 8600, 20 Adsorbate Molecules, Total Energy: -51049.52948 -Cycle: 8650, 19 Adsorbate Molecules, Total Energy: -48155.05439 -Cycle: 8700, 23 Adsorbate Molecules, Total Energy: -57429.21935 -Cycle: 8750, 20 Adsorbate Molecules, Total Energy: -52367.83258 -Cycle: 8800, 20 Adsorbate Molecules, Total Energy: -51528.05710 -Cycle: 8850, 19 Adsorbate Molecules, Total Energy: -48092.86065 -Cycle: 8900, 16 Adsorbate Molecules, Total Energy: -41222.47394 -Cycle: 8950, 16 Adsorbate Molecules, Total Energy: -40410.05631 -Cycle: 9000, 18 Adsorbate Molecules, Total Energy: -45636.62516 -Cycle: 9050, 14 Adsorbate Molecules, Total Energy: -36757.06218 -Cycle: 9100, 15 Adsorbate Molecules, Total Energy: -38164.67039 -Cycle: 9150, 16 Adsorbate Molecules, Total Energy: -41372.64511 -Cycle: 9200, 14 Adsorbate Molecules, Total Energy: -35975.41737 -Cycle: 9250, 12 Adsorbate Molecules, Total Energy: -31063.94525 -Cycle: 9300, 12 Adsorbate Molecules, Total Energy: -31302.66627 -Cycle: 9350, 16 Adsorbate Molecules, Total Energy: -40986.91097 -Cycle: 9400, 16 Adsorbate Molecules, Total Energy: -41529.81718 -Cycle: 9450, 15 Adsorbate Molecules, Total Energy: -37927.07696 -Cycle: 9500, 18 Adsorbate Molecules, Total Energy: -43491.86002 -Cycle: 9550, 16 Adsorbate Molecules, Total Energy: -40239.88231 -Cycle: 9600, 14 Adsorbate Molecules, Total Energy: -35556.65574 -Cycle: 9650, 17 Adsorbate Molecules, Total Energy: -41734.64345 -Cycle: 9700, 20 Adsorbate Molecules, Total Energy: -49593.43891 -Cycle: 9750, 23 Adsorbate Molecules, Total Energy: -58044.26547 -Cycle: 9800, 24 Adsorbate Molecules, Total Energy: -59712.64148 -Cycle: 9850, 19 Adsorbate Molecules, Total Energy: -48707.68262 -Cycle: 9900, 20 Adsorbate Molecules, Total Energy: -50647.08570 -Cycle: 9950, 22 Adsorbate Molecules, Total Energy: -54923.55967 -Cycle: 10000, 21 Adsorbate Molecules, Total Energy: -52997.44932 -Cycle: 10050, 22 Adsorbate Molecules, Total Energy: -57489.94753 -Cycle: 10100, 22 Adsorbate Molecules, Total Energy: -57188.50862 -Cycle: 10150, 24 Adsorbate Molecules, Total Energy: -62765.65164 -Cycle: 10200, 23 Adsorbate Molecules, Total Energy: -60018.10799 -Cycle: 10250, 20 Adsorbate Molecules, Total Energy: -52514.91703 -Cycle: 10300, 22 Adsorbate Molecules, Total Energy: -57607.98685 -Cycle: 10350, 22 Adsorbate Molecules, Total Energy: -56616.24221 -Cycle: 10400, 20 Adsorbate Molecules, Total Energy: -50255.16163 -Cycle: 10450, 18 Adsorbate Molecules, Total Energy: -45468.34831 -Cycle: 10500, 18 Adsorbate Molecules, Total Energy: -44855.72536 -Cycle: 10550, 22 Adsorbate Molecules, Total Energy: -54969.25199 -Cycle: 10600, 21 Adsorbate Molecules, Total Energy: -52712.62451 -Cycle: 10650, 19 Adsorbate Molecules, Total Energy: -48038.94557 -Cycle: 10700, 19 Adsorbate Molecules, Total Energy: -47063.39356 -Cycle: 10750, 21 Adsorbate Molecules, Total Energy: -54085.42043 -Cycle: 10800, 20 Adsorbate Molecules, Total Energy: -51786.73335 -Cycle: 10850, 21 Adsorbate Molecules, Total Energy: -53330.08635 -Cycle: 10900, 23 Adsorbate Molecules, Total Energy: -59340.29598 -Cycle: 10950, 26 Adsorbate Molecules, Total Energy: -66803.12486 -Cycle: 11000, 24 Adsorbate Molecules, Total Energy: -61853.78737 -Cycle: 11050, 25 Adsorbate Molecules, Total Energy: -63473.82790 -Cycle: 11100, 23 Adsorbate Molecules, Total Energy: -58162.64847 -Cycle: 11150, 23 Adsorbate Molecules, Total Energy: -58593.66096 -Cycle: 11200, 24 Adsorbate Molecules, Total Energy: -60458.37953 -Cycle: 11250, 26 Adsorbate Molecules, Total Energy: -64377.57958 -Cycle: 11300, 27 Adsorbate Molecules, Total Energy: -66846.46238 -Cycle: 11350, 27 Adsorbate Molecules, Total Energy: -67660.20503 -Cycle: 11400, 27 Adsorbate Molecules, Total Energy: -67056.87476 -Cycle: 11450, 27 Adsorbate Molecules, Total Energy: -65967.83506 -Cycle: 11500, 28 Adsorbate Molecules, Total Energy: -68245.73009 -Cycle: 11550, 27 Adsorbate Molecules, Total Energy: -65025.74181 -Cycle: 11600, 28 Adsorbate Molecules, Total Energy: -66656.89640 -Cycle: 11650, 27 Adsorbate Molecules, Total Energy: -62932.46169 -Cycle: 11700, 25 Adsorbate Molecules, Total Energy: -59082.41339 -Cycle: 11750, 20 Adsorbate Molecules, Total Energy: -48307.28996 -Cycle: 11800, 20 Adsorbate Molecules, Total Energy: -48394.61107 -Cycle: 11850, 18 Adsorbate Molecules, Total Energy: -44021.50377 -Cycle: 11900, 18 Adsorbate Molecules, Total Energy: -44600.62203 -Cycle: 11950, 20 Adsorbate Molecules, Total Energy: -49404.56744 -Cycle: 12000, 19 Adsorbate Molecules, Total Energy: -47028.76966 -Cycle: 12050, 17 Adsorbate Molecules, Total Energy: -42381.51865 -Cycle: 12100, 20 Adsorbate Molecules, Total Energy: -50349.80181 -Cycle: 12150, 20 Adsorbate Molecules, Total Energy: -51900.97996 -Cycle: 12200, 19 Adsorbate Molecules, Total Energy: -50322.44947 -Cycle: 12250, 22 Adsorbate Molecules, Total Energy: -57955.04497 -Cycle: 12300, 21 Adsorbate Molecules, Total Energy: -53376.82742 -Cycle: 12350, 18 Adsorbate Molecules, Total Energy: -46088.54645 -Cycle: 12400, 16 Adsorbate Molecules, Total Energy: -41714.65600 -Cycle: 12450, 15 Adsorbate Molecules, Total Energy: -39008.32403 -Cycle: 12500, 14 Adsorbate Molecules, Total Energy: -35451.57542 -Cycle: 12550, 14 Adsorbate Molecules, Total Energy: -36357.26079 -Cycle: 12600, 15 Adsorbate Molecules, Total Energy: -38134.46478 -Cycle: 12650, 16 Adsorbate Molecules, Total Energy: -41895.86997 -Cycle: 12700, 16 Adsorbate Molecules, Total Energy: -41567.77942 -Cycle: 12750, 16 Adsorbate Molecules, Total Energy: -41436.69941 -Cycle: 12800, 19 Adsorbate Molecules, Total Energy: -47945.09477 -Cycle: 12850, 19 Adsorbate Molecules, Total Energy: -48033.24967 -Cycle: 12900, 21 Adsorbate Molecules, Total Energy: -52659.82108 -Cycle: 12950, 18 Adsorbate Molecules, Total Energy: -45622.02399 -Cycle: 13000, 19 Adsorbate Molecules, Total Energy: -49159.51208 -Cycle: 13050, 19 Adsorbate Molecules, Total Energy: -48811.91440 -Cycle: 13100, 21 Adsorbate Molecules, Total Energy: -53499.68935 -Cycle: 13150, 20 Adsorbate Molecules, Total Energy: -52129.97897 -Cycle: 13200, 20 Adsorbate Molecules, Total Energy: -52249.18917 -Cycle: 13250, 22 Adsorbate Molecules, Total Energy: -57741.24583 -Cycle: 13300, 23 Adsorbate Molecules, Total Energy: -59282.16588 -Cycle: 13350, 19 Adsorbate Molecules, Total Energy: -49406.76101 -Cycle: 13400, 20 Adsorbate Molecules, Total Energy: -51479.60739 -Cycle: 13450, 19 Adsorbate Molecules, Total Energy: -51138.75347 -Cycle: 13500, 22 Adsorbate Molecules, Total Energy: -57534.67861 -Cycle: 13550, 23 Adsorbate Molecules, Total Energy: -59518.92983 -Cycle: 13600, 26 Adsorbate Molecules, Total Energy: -67352.94498 -Cycle: 13650, 27 Adsorbate Molecules, Total Energy: -70472.82731 -Cycle: 13700, 27 Adsorbate Molecules, Total Energy: -69114.76810 -Cycle: 13750, 28 Adsorbate Molecules, Total Energy: -70241.45661 -Cycle: 13800, 27 Adsorbate Molecules, Total Energy: -67354.71444 -Cycle: 13850, 26 Adsorbate Molecules, Total Energy: -65744.25250 -Cycle: 13900, 25 Adsorbate Molecules, Total Energy: -62180.28770 -Cycle: 13950, 26 Adsorbate Molecules, Total Energy: -65080.53428 -Cycle: 14000, 25 Adsorbate Molecules, Total Energy: -63952.14685 -Cycle: 14050, 23 Adsorbate Molecules, Total Energy: -60510.46317 -Cycle: 14100, 23 Adsorbate Molecules, Total Energy: -60483.35949 -Cycle: 14150, 23 Adsorbate Molecules, Total Energy: -58922.28332 -Cycle: 14200, 20 Adsorbate Molecules, Total Energy: -53478.12143 -Cycle: 14250, 20 Adsorbate Molecules, Total Energy: -52664.78911 -Cycle: 14300, 20 Adsorbate Molecules, Total Energy: -53819.39096 -Cycle: 14350, 21 Adsorbate Molecules, Total Energy: -56832.97918 -Cycle: 14400, 22 Adsorbate Molecules, Total Energy: -58840.72201 -Cycle: 14450, 24 Adsorbate Molecules, Total Energy: -63370.19035 -Cycle: 14500, 22 Adsorbate Molecules, Total Energy: -58204.68564 -Cycle: 14550, 22 Adsorbate Molecules, Total Energy: -57497.12955 -Cycle: 14600, 22 Adsorbate Molecules, Total Energy: -58103.34200 -Cycle: 14650, 24 Adsorbate Molecules, Total Energy: -61151.92113 -Cycle: 14700, 25 Adsorbate Molecules, Total Energy: -63282.00901 -Cycle: 14750, 24 Adsorbate Molecules, Total Energy: -59837.97822 -Cycle: 14800, 25 Adsorbate Molecules, Total Energy: -63694.18496 -Cycle: 14850, 23 Adsorbate Molecules, Total Energy: -57470.24666 -Cycle: 14900, 24 Adsorbate Molecules, Total Energy: -61271.43006 -Cycle: 14950, 22 Adsorbate Molecules, Total Energy: -55612.36683 -Cycle: 15000, 18 Adsorbate Molecules, Total Energy: -48397.12813 -Cycle: 15050, 17 Adsorbate Molecules, Total Energy: -46303.59625 -Cycle: 15100, 19 Adsorbate Molecules, Total Energy: -51069.66459 -Cycle: 15150, 20 Adsorbate Molecules, Total Energy: -52908.07088 -Cycle: 15200, 23 Adsorbate Molecules, Total Energy: -59340.26414 -Cycle: 15250, 28 Adsorbate Molecules, Total Energy: -71091.95217 -Cycle: 15300, 28 Adsorbate Molecules, Total Energy: -71504.53448 -Cycle: 15350, 26 Adsorbate Molecules, Total Energy: -65583.56360 -Cycle: 15400, 27 Adsorbate Molecules, Total Energy: -68880.32266 -Cycle: 15450, 27 Adsorbate Molecules, Total Energy: -68751.52132 -Cycle: 15500, 27 Adsorbate Molecules, Total Energy: -67517.13534 -Cycle: 15550, 29 Adsorbate Molecules, Total Energy: -70987.44161 -Cycle: 15600, 29 Adsorbate Molecules, Total Energy: -72764.89473 -Cycle: 15650, 27 Adsorbate Molecules, Total Energy: -67778.28623 -Cycle: 15700, 25 Adsorbate Molecules, Total Energy: -63348.39608 -Cycle: 15750, 23 Adsorbate Molecules, Total Energy: -59074.81279 -Cycle: 15800, 19 Adsorbate Molecules, Total Energy: -49591.49650 -Cycle: 15850, 18 Adsorbate Molecules, Total Energy: -47729.69889 -Cycle: 15900, 17 Adsorbate Molecules, Total Energy: -46647.56813 -Cycle: 15950, 16 Adsorbate Molecules, Total Energy: -43912.48117 -Cycle: 16000, 15 Adsorbate Molecules, Total Energy: -39626.73736 -Cycle: 16050, 17 Adsorbate Molecules, Total Energy: -43914.73103 -Cycle: 16100, 18 Adsorbate Molecules, Total Energy: -48302.82715 -Cycle: 16150, 20 Adsorbate Molecules, Total Energy: -53873.06419 -Cycle: 16200, 18 Adsorbate Molecules, Total Energy: -48795.79442 -Cycle: 16250, 17 Adsorbate Molecules, Total Energy: -47052.69751 -Cycle: 16300, 18 Adsorbate Molecules, Total Energy: -48237.61267 -Cycle: 16350, 20 Adsorbate Molecules, Total Energy: -52423.89932 -Cycle: 16400, 20 Adsorbate Molecules, Total Energy: -52581.71094 -Cycle: 16450, 19 Adsorbate Molecules, Total Energy: -49506.33243 -Cycle: 16500, 18 Adsorbate Molecules, Total Energy: -46696.81056 -Cycle: 16550, 19 Adsorbate Molecules, Total Energy: -48566.31495 -Cycle: 16600, 18 Adsorbate Molecules, Total Energy: -48561.72851 -Cycle: 16650, 18 Adsorbate Molecules, Total Energy: -47312.09436 -Cycle: 16700, 17 Adsorbate Molecules, Total Energy: -45555.15765 -Cycle: 16750, 18 Adsorbate Molecules, Total Energy: -47846.19650 -Cycle: 16800, 20 Adsorbate Molecules, Total Energy: -51213.85630 -Cycle: 16850, 23 Adsorbate Molecules, Total Energy: -60217.89967 -Cycle: 16900, 24 Adsorbate Molecules, Total Energy: -62215.96733 -Cycle: 16950, 24 Adsorbate Molecules, Total Energy: -60968.76168 -Cycle: 17000, 24 Adsorbate Molecules, Total Energy: -61407.64463 -Cycle: 17050, 24 Adsorbate Molecules, Total Energy: -63648.14382 -Cycle: 17100, 24 Adsorbate Molecules, Total Energy: -62505.96588 -Cycle: 17150, 25 Adsorbate Molecules, Total Energy: -62861.03703 -Cycle: 17200, 24 Adsorbate Molecules, Total Energy: -61391.30357 -Cycle: 17250, 23 Adsorbate Molecules, Total Energy: -59915.00983 -Cycle: 17300, 25 Adsorbate Molecules, Total Energy: -65366.25529 -Cycle: 17350, 24 Adsorbate Molecules, Total Energy: -62397.40632 -Cycle: 17400, 23 Adsorbate Molecules, Total Energy: -59196.06940 -Cycle: 17450, 21 Adsorbate Molecules, Total Energy: -54032.73666 -Cycle: 17500, 20 Adsorbate Molecules, Total Energy: -50794.16362 -Cycle: 17550, 19 Adsorbate Molecules, Total Energy: -47275.77319 -Cycle: 17600, 22 Adsorbate Molecules, Total Energy: -56029.38352 -Cycle: 17650, 22 Adsorbate Molecules, Total Energy: -57583.09293 -Cycle: 17700, 21 Adsorbate Molecules, Total Energy: -54842.24076 -Cycle: 17750, 22 Adsorbate Molecules, Total Energy: -56699.42947 -Cycle: 17800, 21 Adsorbate Molecules, Total Energy: -55066.24264 -Cycle: 17850, 21 Adsorbate Molecules, Total Energy: -55138.19444 -Cycle: 17900, 21 Adsorbate Molecules, Total Energy: -56342.30994 -Cycle: 17950, 21 Adsorbate Molecules, Total Energy: -55975.51799 -Cycle: 18000, 20 Adsorbate Molecules, Total Energy: -53003.47997 -Cycle: 18050, 20 Adsorbate Molecules, Total Energy: -50954.13703 -Cycle: 18100, 19 Adsorbate Molecules, Total Energy: -49776.43989 -Cycle: 18150, 21 Adsorbate Molecules, Total Energy: -54651.28888 -Cycle: 18200, 20 Adsorbate Molecules, Total Energy: -52514.05184 -Cycle: 18250, 22 Adsorbate Molecules, Total Energy: -55315.94342 -Cycle: 18300, 21 Adsorbate Molecules, Total Energy: -53335.53122 -Cycle: 18350, 22 Adsorbate Molecules, Total Energy: -55325.57550 -Cycle: 18400, 19 Adsorbate Molecules, Total Energy: -48876.63738 -Cycle: 18450, 22 Adsorbate Molecules, Total Energy: -56123.99940 -Cycle: 18500, 26 Adsorbate Molecules, Total Energy: -65035.73781 -Cycle: 18550, 25 Adsorbate Molecules, Total Energy: -63641.96655 -Cycle: 18600, 25 Adsorbate Molecules, Total Energy: -63724.67351 -Cycle: 18650, 24 Adsorbate Molecules, Total Energy: -59668.61049 -Cycle: 18700, 23 Adsorbate Molecules, Total Energy: -58554.21699 -Cycle: 18750, 22 Adsorbate Molecules, Total Energy: -57180.00912 -Cycle: 18800, 21 Adsorbate Molecules, Total Energy: -55907.64317 -Cycle: 18850, 23 Adsorbate Molecules, Total Energy: -60126.37190 -Cycle: 18900, 22 Adsorbate Molecules, Total Energy: -56553.41784 -Cycle: 18950, 19 Adsorbate Molecules, Total Energy: -49756.25379 -Cycle: 19000, 18 Adsorbate Molecules, Total Energy: -45741.67110 -Cycle: 19050, 21 Adsorbate Molecules, Total Energy: -52035.79130 -Cycle: 19100, 23 Adsorbate Molecules, Total Energy: -57429.15943 -Cycle: 19150, 19 Adsorbate Molecules, Total Energy: -47509.95698 -Cycle: 19200, 20 Adsorbate Molecules, Total Energy: -50321.06643 -Cycle: 19250, 21 Adsorbate Molecules, Total Energy: -54284.86998 -Cycle: 19300, 22 Adsorbate Molecules, Total Energy: -55185.70007 -Cycle: 19350, 20 Adsorbate Molecules, Total Energy: -51042.51455 -Cycle: 19400, 20 Adsorbate Molecules, Total Energy: -51617.28889 -Cycle: 19450, 19 Adsorbate Molecules, Total Energy: -48868.47047 -Cycle: 19500, 18 Adsorbate Molecules, Total Energy: -46164.35689 -Cycle: 19550, 19 Adsorbate Molecules, Total Energy: -48476.68962 -Cycle: 19600, 20 Adsorbate Molecules, Total Energy: -51619.63351 -Cycle: 19650, 21 Adsorbate Molecules, Total Energy: -55101.29428 -Cycle: 19700, 24 Adsorbate Molecules, Total Energy: -62801.05219 -Cycle: 19750, 24 Adsorbate Molecules, Total Energy: -63428.10685 -Cycle: 19800, 23 Adsorbate Molecules, Total Energy: -62075.07821 -Cycle: 19850, 24 Adsorbate Molecules, Total Energy: -64488.82196 -Cycle: 19900, 24 Adsorbate Molecules, Total Energy: -63909.99331 -Cycle: 19950, 23 Adsorbate Molecules, Total Energy: -62784.10507 -Cycle: 20000, 23 Adsorbate Molecules, Total Energy: -63320.96185 -Cycle: 20050, 22 Adsorbate Molecules, Total Energy: -59716.55816 -Cycle: 20100, 22 Adsorbate Molecules, Total Energy: -59529.86913 -Cycle: 20150, 22 Adsorbate Molecules, Total Energy: -60471.97125 -Cycle: 20200, 21 Adsorbate Molecules, Total Energy: -58006.42694 -Cycle: 20250, 21 Adsorbate Molecules, Total Energy: -57227.37144 -Cycle: 20300, 21 Adsorbate Molecules, Total Energy: -57204.84116 -Cycle: 20350, 21 Adsorbate Molecules, Total Energy: -57096.83460 -Cycle: 20400, 20 Adsorbate Molecules, Total Energy: -55018.63858 -Cycle: 20450, 20 Adsorbate Molecules, Total Energy: -54361.34226 -Cycle: 20500, 22 Adsorbate Molecules, Total Energy: -57642.77648 -Cycle: 20550, 20 Adsorbate Molecules, Total Energy: -53205.73735 -Cycle: 20600, 18 Adsorbate Molecules, Total Energy: -48487.45752 -Cycle: 20650, 18 Adsorbate Molecules, Total Energy: -47775.92723 -Cycle: 20700, 19 Adsorbate Molecules, Total Energy: -48447.19735 -Cycle: 20750, 16 Adsorbate Molecules, Total Energy: -41155.54289 -Cycle: 20800, 19 Adsorbate Molecules, Total Energy: -45662.46212 -Cycle: 20850, 21 Adsorbate Molecules, Total Energy: -49625.95222 -Cycle: 20900, 19 Adsorbate Molecules, Total Energy: -46019.32382 -Cycle: 20950, 19 Adsorbate Molecules, Total Energy: -47065.55716 -Cycle: 21000, 19 Adsorbate Molecules, Total Energy: -48346.90114 -Cycle: 21050, 21 Adsorbate Molecules, Total Energy: -52467.38795 -Cycle: 21100, 20 Adsorbate Molecules, Total Energy: -50872.81029 -Cycle: 21150, 17 Adsorbate Molecules, Total Energy: -45693.59079 -Cycle: 21200, 16 Adsorbate Molecules, Total Energy: -41275.42905 -Cycle: 21250, 17 Adsorbate Molecules, Total Energy: -43046.63714 -Cycle: 21300, 16 Adsorbate Molecules, Total Energy: -42223.89734 -Cycle: 21350, 16 Adsorbate Molecules, Total Energy: -41127.39688 -Cycle: 21400, 19 Adsorbate Molecules, Total Energy: -48504.12109 -Cycle: 21450, 17 Adsorbate Molecules, Total Energy: -43688.26425 -Cycle: 21500, 19 Adsorbate Molecules, Total Energy: -49791.36854 -Cycle: 21550, 20 Adsorbate Molecules, Total Energy: -52747.38779 -Cycle: 21600, 19 Adsorbate Molecules, Total Energy: -49947.54912 -Cycle: 21650, 21 Adsorbate Molecules, Total Energy: -54353.18812 -Cycle: 21700, 20 Adsorbate Molecules, Total Energy: -52333.65864 -Cycle: 21750, 20 Adsorbate Molecules, Total Energy: -52667.91986 -Cycle: 21800, 22 Adsorbate Molecules, Total Energy: -57778.60498 -Cycle: 21850, 23 Adsorbate Molecules, Total Energy: -60888.79771 -Cycle: 21900, 22 Adsorbate Molecules, Total Energy: -59171.45018 -Cycle: 21950, 19 Adsorbate Molecules, Total Energy: -50592.23151 -Cycle: 22000, 20 Adsorbate Molecules, Total Energy: -55024.17435 -Cycle: 22050, 24 Adsorbate Molecules, Total Energy: -63867.00052 -Cycle: 22100, 23 Adsorbate Molecules, Total Energy: -61346.47378 -Cycle: 22150, 22 Adsorbate Molecules, Total Energy: -56922.97575 -Cycle: 22200, 22 Adsorbate Molecules, Total Energy: -56219.97594 -Cycle: 22250, 21 Adsorbate Molecules, Total Energy: -52984.46311 -Cycle: 22300, 19 Adsorbate Molecules, Total Energy: -48397.97588 -Cycle: 22350, 20 Adsorbate Molecules, Total Energy: -51184.80089 -Cycle: 22400, 24 Adsorbate Molecules, Total Energy: -61750.74560 -Cycle: 22450, 24 Adsorbate Molecules, Total Energy: -61975.43137 -Cycle: 22500, 21 Adsorbate Molecules, Total Energy: -54456.31601 -Cycle: 22550, 21 Adsorbate Molecules, Total Energy: -54866.76302 -Cycle: 22600, 20 Adsorbate Molecules, Total Energy: -52822.21133 -Cycle: 22650, 21 Adsorbate Molecules, Total Energy: -53273.20948 -Cycle: 22700, 21 Adsorbate Molecules, Total Energy: -54855.96442 -Cycle: 22750, 22 Adsorbate Molecules, Total Energy: -57942.64694 -Cycle: 22800, 20 Adsorbate Molecules, Total Energy: -50917.82943 -Cycle: 22850, 22 Adsorbate Molecules, Total Energy: -56459.10040 -Cycle: 22900, 22 Adsorbate Molecules, Total Energy: -56729.59330 -Cycle: 22950, 26 Adsorbate Molecules, Total Energy: -66570.98561 -Cycle: 23000, 23 Adsorbate Molecules, Total Energy: -59551.35428 -Cycle: 23050, 23 Adsorbate Molecules, Total Energy: -60522.21060 -Cycle: 23100, 19 Adsorbate Molecules, Total Energy: -51020.22476 -Cycle: 23150, 17 Adsorbate Molecules, Total Energy: -46460.67116 -Cycle: 23200, 20 Adsorbate Molecules, Total Energy: -51092.87556 -Cycle: 23250, 20 Adsorbate Molecules, Total Energy: -50546.47293 -Cycle: 23300, 23 Adsorbate Molecules, Total Energy: -57851.74738 -Cycle: 23350, 25 Adsorbate Molecules, Total Energy: -63225.29723 -Cycle: 23400, 24 Adsorbate Molecules, Total Energy: -61877.44898 -Cycle: 23450, 26 Adsorbate Molecules, Total Energy: -64874.38963 -Cycle: 23500, 22 Adsorbate Molecules, Total Energy: -56484.42722 -Cycle: 23550, 20 Adsorbate Molecules, Total Energy: -50095.83699 -Cycle: 23600, 19 Adsorbate Molecules, Total Energy: -47651.11967 -Cycle: 23650, 17 Adsorbate Molecules, Total Energy: -42870.48316 -Cycle: 23700, 16 Adsorbate Molecules, Total Energy: -41225.32690 -Cycle: 23750, 16 Adsorbate Molecules, Total Energy: -40410.34729 -Cycle: 23800, 14 Adsorbate Molecules, Total Energy: -35743.04583 -Cycle: 23850, 13 Adsorbate Molecules, Total Energy: -32568.39918 -Cycle: 23900, 9 Adsorbate Molecules, Total Energy: -22777.08032 -Cycle: 23950, 13 Adsorbate Molecules, Total Energy: -30694.85608 -Cycle: 24000, 12 Adsorbate Molecules, Total Energy: -28707.71208 -Cycle: 24050, 13 Adsorbate Molecules, Total Energy: -32596.58225 -Cycle: 24100, 17 Adsorbate Molecules, Total Energy: -41919.92976 -Cycle: 24150, 15 Adsorbate Molecules, Total Energy: -37142.07268 -Cycle: 24200, 14 Adsorbate Molecules, Total Energy: -34964.53702 -Cycle: 24250, 16 Adsorbate Molecules, Total Energy: -39044.91666 -Cycle: 24300, 16 Adsorbate Molecules, Total Energy: -39221.33918 -Cycle: 24350, 16 Adsorbate Molecules, Total Energy: -38645.98763 -Cycle: 24400, 18 Adsorbate Molecules, Total Energy: -42982.51457 -Cycle: 24450, 16 Adsorbate Molecules, Total Energy: -39593.19059 -Cycle: 24500, 14 Adsorbate Molecules, Total Energy: -34829.62983 -Cycle: 24550, 14 Adsorbate Molecules, Total Energy: -35284.07939 -Cycle: 24600, 14 Adsorbate Molecules, Total Energy: -33860.17368 -Cycle: 24650, 14 Adsorbate Molecules, Total Energy: -34171.82627 -Cycle: 24700, 13 Adsorbate Molecules, Total Energy: -32108.56075 -Cycle: 24750, 11 Adsorbate Molecules, Total Energy: -26288.97158 -Cycle: 24800, 13 Adsorbate Molecules, Total Energy: -31283.95993 -Cycle: 24850, 15 Adsorbate Molecules, Total Energy: -34987.52120 -Cycle: 24900, 15 Adsorbate Molecules, Total Energy: -34185.11223 -Cycle: 24950, 15 Adsorbate Molecules, Total Energy: -35012.97877 -Cycle: 25000, 15 Adsorbate Molecules, Total Energy: -36456.75552 -Cycle: 25050, 13 Adsorbate Molecules, Total Energy: -33685.54509 -Cycle: 25100, 12 Adsorbate Molecules, Total Energy: -31612.06157 -Cycle: 25150, 15 Adsorbate Molecules, Total Energy: -37697.72418 -Cycle: 25200, 16 Adsorbate Molecules, Total Energy: -39356.56806 -Cycle: 25250, 17 Adsorbate Molecules, Total Energy: -41767.88350 -Cycle: 25300, 17 Adsorbate Molecules, Total Energy: -42009.73114 -Cycle: 25350, 17 Adsorbate Molecules, Total Energy: -42597.94691 -Cycle: 25400, 17 Adsorbate Molecules, Total Energy: -41583.90799 -Cycle: 25450, 16 Adsorbate Molecules, Total Energy: -39362.94914 -Cycle: 25500, 18 Adsorbate Molecules, Total Energy: -45414.76337 -Cycle: 25550, 19 Adsorbate Molecules, Total Energy: -48389.11275 -Cycle: 25600, 20 Adsorbate Molecules, Total Energy: -51933.23093 -Cycle: 25650, 20 Adsorbate Molecules, Total Energy: -51201.01734 -Cycle: 25700, 23 Adsorbate Molecules, Total Energy: -58165.09108 -Cycle: 25750, 21 Adsorbate Molecules, Total Energy: -52128.35175 -Cycle: 25800, 21 Adsorbate Molecules, Total Energy: -51030.16825 -Cycle: 25850, 20 Adsorbate Molecules, Total Energy: -50382.98305 -Cycle: 25900, 21 Adsorbate Molecules, Total Energy: -52093.02490 -Cycle: 25950, 20 Adsorbate Molecules, Total Energy: -49712.47741 -Cycle: 26000, 22 Adsorbate Molecules, Total Energy: -53961.75474 -Cycle: 26050, 24 Adsorbate Molecules, Total Energy: -56741.56818 -Cycle: 26100, 22 Adsorbate Molecules, Total Energy: -52988.13671 -Cycle: 26150, 25 Adsorbate Molecules, Total Energy: -59749.06433 -Cycle: 26200, 22 Adsorbate Molecules, Total Energy: -51721.00834 -Cycle: 26250, 18 Adsorbate Molecules, Total Energy: -44992.08108 -Cycle: 26300, 20 Adsorbate Molecules, Total Energy: -48089.28819 -Cycle: 26350, 17 Adsorbate Molecules, Total Energy: -42157.47579 -Cycle: 26400, 17 Adsorbate Molecules, Total Energy: -41636.14924 -Cycle: 26450, 21 Adsorbate Molecules, Total Energy: -50926.82707 -Cycle: 26500, 23 Adsorbate Molecules, Total Energy: -54382.44479 -Cycle: 26550, 23 Adsorbate Molecules, Total Energy: -55861.70599 -Cycle: 26600, 24 Adsorbate Molecules, Total Energy: -58453.11394 -Cycle: 26650, 23 Adsorbate Molecules, Total Energy: -60001.67849 -Cycle: 26700, 22 Adsorbate Molecules, Total Energy: -56183.45120 -Cycle: 26750, 22 Adsorbate Molecules, Total Energy: -54602.16662 -Cycle: 26800, 21 Adsorbate Molecules, Total Energy: -52536.09014 -Cycle: 26850, 17 Adsorbate Molecules, Total Energy: -44191.68618 -Cycle: 26900, 18 Adsorbate Molecules, Total Energy: -46485.55167 -Cycle: 26950, 17 Adsorbate Molecules, Total Energy: -45522.03858 -Cycle: 27000, 17 Adsorbate Molecules, Total Energy: -45912.36437 -Cycle: 27050, 15 Adsorbate Molecules, Total Energy: -40199.77147 -Cycle: 27100, 19 Adsorbate Molecules, Total Energy: -48030.15614 -Cycle: 27150, 18 Adsorbate Molecules, Total Energy: -45291.77319 -Cycle: 27200, 21 Adsorbate Molecules, Total Energy: -51744.74971 -Cycle: 27250, 21 Adsorbate Molecules, Total Energy: -51213.83619 -Cycle: 27300, 20 Adsorbate Molecules, Total Energy: -49281.15393 -Cycle: 27350, 20 Adsorbate Molecules, Total Energy: -49139.36061 -Cycle: 27400, 20 Adsorbate Molecules, Total Energy: -48747.95764 -Cycle: 27450, 16 Adsorbate Molecules, Total Energy: -39821.74343 -Cycle: 27500, 18 Adsorbate Molecules, Total Energy: -42352.71984 -Cycle: 27550, 17 Adsorbate Molecules, Total Energy: -39714.71944 -Cycle: 27600, 17 Adsorbate Molecules, Total Energy: -42681.03931 -Cycle: 27650, 16 Adsorbate Molecules, Total Energy: -40920.94426 -Cycle: 27700, 15 Adsorbate Molecules, Total Energy: -38748.13367 -Cycle: 27750, 17 Adsorbate Molecules, Total Energy: -41476.70518 -Cycle: 27800, 20 Adsorbate Molecules, Total Energy: -48430.93530 -Cycle: 27850, 22 Adsorbate Molecules, Total Energy: -54010.82661 -Cycle: 27900, 20 Adsorbate Molecules, Total Energy: -49349.66924 -Cycle: 27950, 20 Adsorbate Molecules, Total Energy: -49812.07574 -Cycle: 28000, 18 Adsorbate Molecules, Total Energy: -46322.59977 -Cycle: 28050, 20 Adsorbate Molecules, Total Energy: -50234.78810 -Cycle: 28100, 21 Adsorbate Molecules, Total Energy: -52343.73449 -Cycle: 28150, 19 Adsorbate Molecules, Total Energy: -47971.54624 -Cycle: 28200, 19 Adsorbate Molecules, Total Energy: -47631.12293 -Cycle: 28250, 20 Adsorbate Molecules, Total Energy: -48411.26227 -Cycle: 28300, 20 Adsorbate Molecules, Total Energy: -47206.82269 -Cycle: 28350, 20 Adsorbate Molecules, Total Energy: -49154.61841 -Cycle: 28400, 23 Adsorbate Molecules, Total Energy: -55401.99717 -Cycle: 28450, 26 Adsorbate Molecules, Total Energy: -63324.85844 -Cycle: 28500, 24 Adsorbate Molecules, Total Energy: -60170.92323 -Cycle: 28550, 23 Adsorbate Molecules, Total Energy: -57283.52001 -Cycle: 28600, 22 Adsorbate Molecules, Total Energy: -56596.71677 -Cycle: 28650, 25 Adsorbate Molecules, Total Energy: -62505.52882 -Cycle: 28700, 26 Adsorbate Molecules, Total Energy: -64391.39864 -Cycle: 28750, 27 Adsorbate Molecules, Total Energy: -68626.06189 -Cycle: 28800, 25 Adsorbate Molecules, Total Energy: -62748.77858 -Cycle: 28850, 23 Adsorbate Molecules, Total Energy: -59532.71348 -Cycle: 28900, 22 Adsorbate Molecules, Total Energy: -56090.43251 -Cycle: 28950, 22 Adsorbate Molecules, Total Energy: -56462.67164 -Cycle: 29000, 21 Adsorbate Molecules, Total Energy: -54031.38628 -Cycle: 29050, 21 Adsorbate Molecules, Total Energy: -52205.28521 -Cycle: 29100, 20 Adsorbate Molecules, Total Energy: -51121.13820 -Cycle: 29150, 18 Adsorbate Molecules, Total Energy: -47118.83135 -Cycle: 29200, 18 Adsorbate Molecules, Total Energy: -46827.48664 -Cycle: 29250, 21 Adsorbate Molecules, Total Energy: -52378.55315 -Cycle: 29300, 19 Adsorbate Molecules, Total Energy: -48246.56350 -Cycle: 29350, 18 Adsorbate Molecules, Total Energy: -45042.26068 -Cycle: 29400, 18 Adsorbate Molecules, Total Energy: -45433.94272 -Cycle: 29450, 19 Adsorbate Molecules, Total Energy: -48973.39694 -Cycle: 29500, 16 Adsorbate Molecules, Total Energy: -40550.34101 -Cycle: 29550, 15 Adsorbate Molecules, Total Energy: -37214.37333 -Cycle: 29600, 15 Adsorbate Molecules, Total Energy: -36895.71703 -Cycle: 29650, 13 Adsorbate Molecules, Total Energy: -33018.47006 -Cycle: 29700, 14 Adsorbate Molecules, Total Energy: -35245.24201 -Cycle: 29750, 14 Adsorbate Molecules, Total Energy: -36141.17110 -Cycle: 29800, 17 Adsorbate Molecules, Total Energy: -41982.80091 -Cycle: 29850, 18 Adsorbate Molecules, Total Energy: -44479.67930 -Cycle: 29900, 18 Adsorbate Molecules, Total Energy: -45788.79167 -Cycle: 29950, 18 Adsorbate Molecules, Total Energy: -47453.12888 -Cycle: 30000, 19 Adsorbate Molecules, Total Energy: -50503.66043 -Cycle: 30050, 20 Adsorbate Molecules, Total Energy: -51218.62603 -Cycle: 30100, 19 Adsorbate Molecules, Total Energy: -49364.62583 -Cycle: 30150, 19 Adsorbate Molecules, Total Energy: -48000.43086 -Cycle: 30200, 16 Adsorbate Molecules, Total Energy: -41346.24610 -Cycle: 30250, 14 Adsorbate Molecules, Total Energy: -38173.64316 -Cycle: 30300, 17 Adsorbate Molecules, Total Energy: -44199.05796 -Cycle: 30350, 16 Adsorbate Molecules, Total Energy: -40086.87870 -Cycle: 30400, 15 Adsorbate Molecules, Total Energy: -37408.49076 -Cycle: 30450, 15 Adsorbate Molecules, Total Energy: -38059.63716 -Cycle: 30500, 16 Adsorbate Molecules, Total Energy: -40796.56128 -Cycle: 30550, 17 Adsorbate Molecules, Total Energy: -42076.76780 -Cycle: 30600, 18 Adsorbate Molecules, Total Energy: -43835.39201 -Cycle: 30650, 19 Adsorbate Molecules, Total Energy: -47191.01649 -Cycle: 30700, 19 Adsorbate Molecules, Total Energy: -47285.96551 -Cycle: 30750, 19 Adsorbate Molecules, Total Energy: -47543.23645 -Cycle: 30800, 19 Adsorbate Molecules, Total Energy: -46597.85180 -Cycle: 30850, 20 Adsorbate Molecules, Total Energy: -49700.97245 -Cycle: 30900, 23 Adsorbate Molecules, Total Energy: -55362.70342 -Cycle: 30950, 21 Adsorbate Molecules, Total Energy: -50733.90326 -Cycle: 31000, 22 Adsorbate Molecules, Total Energy: -53740.20038 -Cycle: 31050, 25 Adsorbate Molecules, Total Energy: -61944.36253 -Cycle: 31100, 24 Adsorbate Molecules, Total Energy: -59582.23672 -Cycle: 31150, 25 Adsorbate Molecules, Total Energy: -62736.08813 -Cycle: 31200, 25 Adsorbate Molecules, Total Energy: -63514.74954 -Cycle: 31250, 27 Adsorbate Molecules, Total Energy: -68873.91634 -Cycle: 31300, 26 Adsorbate Molecules, Total Energy: -66400.15766 -Cycle: 31350, 24 Adsorbate Molecules, Total Energy: -61915.49052 -Cycle: 31400, 21 Adsorbate Molecules, Total Energy: -55536.88708 -Cycle: 31450, 20 Adsorbate Molecules, Total Energy: -52494.50310 -Cycle: 31500, 20 Adsorbate Molecules, Total Energy: -52666.88663 -Cycle: 31550, 22 Adsorbate Molecules, Total Energy: -58269.71344 -Cycle: 31600, 22 Adsorbate Molecules, Total Energy: -58868.84379 -Cycle: 31650, 25 Adsorbate Molecules, Total Energy: -67295.71326 -Cycle: 31700, 25 Adsorbate Molecules, Total Energy: -66554.15764 -Cycle: 31750, 29 Adsorbate Molecules, Total Energy: -75819.35564 -Cycle: 31800, 29 Adsorbate Molecules, Total Energy: -75407.06911 -Cycle: 31850, 29 Adsorbate Molecules, Total Energy: -75074.83403 -Cycle: 31900, 29 Adsorbate Molecules, Total Energy: -75397.21926 -Cycle: 31950, 28 Adsorbate Molecules, Total Energy: -72993.91765 -Cycle: 32000, 25 Adsorbate Molecules, Total Energy: -66883.00465 -Cycle: 32050, 26 Adsorbate Molecules, Total Energy: -67131.72704 -Cycle: 32100, 28 Adsorbate Molecules, Total Energy: -71743.65790 -Cycle: 32150, 24 Adsorbate Molecules, Total Energy: -63322.61136 -Cycle: 32200, 24 Adsorbate Molecules, Total Energy: -63927.84302 -Cycle: 32250, 23 Adsorbate Molecules, Total Energy: -61183.63167 -Cycle: 32300, 27 Adsorbate Molecules, Total Energy: -70451.26804 -Cycle: 32350, 28 Adsorbate Molecules, Total Energy: -72379.17448 -Cycle: 32400, 28 Adsorbate Molecules, Total Energy: -71040.22160 -Cycle: 32450, 32 Adsorbate Molecules, Total Energy: -79023.25011 -Cycle: 32500, 30 Adsorbate Molecules, Total Energy: -73665.74126 -Cycle: 32550, 29 Adsorbate Molecules, Total Energy: -72023.05441 -Cycle: 32600, 29 Adsorbate Molecules, Total Energy: -72953.67202 -Cycle: 32650, 25 Adsorbate Molecules, Total Energy: -64435.16641 -Cycle: 32700, 27 Adsorbate Molecules, Total Energy: -67909.75916 -Cycle: 32750, 30 Adsorbate Molecules, Total Energy: -73930.10150 -Cycle: 32800, 27 Adsorbate Molecules, Total Energy: -67136.48636 -Cycle: 32850, 27 Adsorbate Molecules, Total Energy: -68206.10687 -Cycle: 32900, 25 Adsorbate Molecules, Total Energy: -62434.94176 -Cycle: 32950, 26 Adsorbate Molecules, Total Energy: -63452.88671 -Cycle: 33000, 23 Adsorbate Molecules, Total Energy: -58123.02996 -Cycle: 33050, 22 Adsorbate Molecules, Total Energy: -52442.54246 -Cycle: 33100, 22 Adsorbate Molecules, Total Energy: -51676.91791 -Cycle: 33150, 23 Adsorbate Molecules, Total Energy: -56294.71922 -Cycle: 33200, 22 Adsorbate Molecules, Total Energy: -55231.09986 -Cycle: 33250, 22 Adsorbate Molecules, Total Energy: -54642.64769 -Cycle: 33300, 22 Adsorbate Molecules, Total Energy: -54558.81416 -Cycle: 33350, 21 Adsorbate Molecules, Total Energy: -53573.84501 -Cycle: 33400, 23 Adsorbate Molecules, Total Energy: -57787.51136 -Cycle: 33450, 22 Adsorbate Molecules, Total Energy: -54249.83199 -Cycle: 33500, 23 Adsorbate Molecules, Total Energy: -56151.19055 -Cycle: 33550, 23 Adsorbate Molecules, Total Energy: -56397.74476 -Cycle: 33600, 21 Adsorbate Molecules, Total Energy: -52212.20639 -Cycle: 33650, 20 Adsorbate Molecules, Total Energy: -49239.10472 -Cycle: 33700, 21 Adsorbate Molecules, Total Energy: -51653.29615 -Cycle: 33750, 16 Adsorbate Molecules, Total Energy: -41079.67564 -Cycle: 33800, 15 Adsorbate Molecules, Total Energy: -38839.74686 -Cycle: 33850, 18 Adsorbate Molecules, Total Energy: -45882.26537 -Cycle: 33900, 19 Adsorbate Molecules, Total Energy: -48956.89400 -Cycle: 33950, 19 Adsorbate Molecules, Total Energy: -49806.50866 -Cycle: 34000, 21 Adsorbate Molecules, Total Energy: -54901.70190 -Cycle: 34050, 20 Adsorbate Molecules, Total Energy: -53166.51212 -Cycle: 34100, 20 Adsorbate Molecules, Total Energy: -53511.51389 -Cycle: 34150, 20 Adsorbate Molecules, Total Energy: -53174.17338 -Cycle: 34200, 23 Adsorbate Molecules, Total Energy: -58564.33038 -Cycle: 34250, 20 Adsorbate Molecules, Total Energy: -51103.89769 -Cycle: 34300, 20 Adsorbate Molecules, Total Energy: -50165.54342 -Cycle: 34350, 19 Adsorbate Molecules, Total Energy: -48179.41798 -Cycle: 34400, 19 Adsorbate Molecules, Total Energy: -47307.45000 -Cycle: 34450, 16 Adsorbate Molecules, Total Energy: -40635.02573 -Cycle: 34500, 18 Adsorbate Molecules, Total Energy: -45270.53398 -Cycle: 34550, 20 Adsorbate Molecules, Total Energy: -50579.14924 -Cycle: 34600, 22 Adsorbate Molecules, Total Energy: -54815.57977 -Cycle: 34650, 24 Adsorbate Molecules, Total Energy: -59893.68095 -Cycle: 34700, 22 Adsorbate Molecules, Total Energy: -53356.92966 -Cycle: 34750, 21 Adsorbate Molecules, Total Energy: -51402.27126 -Cycle: 34800, 21 Adsorbate Molecules, Total Energy: -52402.36112 -Cycle: 34850, 18 Adsorbate Molecules, Total Energy: -44643.78386 -Cycle: 34900, 17 Adsorbate Molecules, Total Energy: -42934.58430 -Cycle: 34950, 19 Adsorbate Molecules, Total Energy: -47987.90752 -Cycle: 35000, 19 Adsorbate Molecules, Total Energy: -48681.99193 -Cycle: 35050, 19 Adsorbate Molecules, Total Energy: -47902.19737 -Cycle: 35100, 18 Adsorbate Molecules, Total Energy: -45953.58512 -Cycle: 35150, 18 Adsorbate Molecules, Total Energy: -44104.52705 -Cycle: 35200, 13 Adsorbate Molecules, Total Energy: -33395.49323 -Cycle: 35250, 11 Adsorbate Molecules, Total Energy: -28208.21359 -Cycle: 35300, 10 Adsorbate Molecules, Total Energy: -26452.09748 -Cycle: 35350, 10 Adsorbate Molecules, Total Energy: -26871.22475 -Cycle: 35400, 12 Adsorbate Molecules, Total Energy: -31585.52343 -Cycle: 35450, 12 Adsorbate Molecules, Total Energy: -30942.95562 -Cycle: 35500, 12 Adsorbate Molecules, Total Energy: -31444.28460 -Cycle: 35550, 10 Adsorbate Molecules, Total Energy: -25128.26551 -Cycle: 35600, 10 Adsorbate Molecules, Total Energy: -25314.53749 -Cycle: 35650, 9 Adsorbate Molecules, Total Energy: -22796.39329 -Cycle: 35700, 11 Adsorbate Molecules, Total Energy: -24786.91860 -Cycle: 35750, 18 Adsorbate Molecules, Total Energy: -43081.97252 -Cycle: 35800, 15 Adsorbate Molecules, Total Energy: -36960.68067 -Cycle: 35850, 13 Adsorbate Molecules, Total Energy: -32248.91322 -Cycle: 35900, 11 Adsorbate Molecules, Total Energy: -27732.82373 -Cycle: 35950, 10 Adsorbate Molecules, Total Energy: -23915.73485 -Cycle: 36000, 8 Adsorbate Molecules, Total Energy: -18895.78742 -Cycle: 36050, 10 Adsorbate Molecules, Total Energy: -22765.26078 -Cycle: 36100, 9 Adsorbate Molecules, Total Energy: -20167.30697 -Cycle: 36150, 10 Adsorbate Molecules, Total Energy: -24166.36929 -Cycle: 36200, 9 Adsorbate Molecules, Total Energy: -22473.82279 -Cycle: 36250, 12 Adsorbate Molecules, Total Energy: -29579.58819 -Cycle: 36300, 13 Adsorbate Molecules, Total Energy: -32213.54481 -Cycle: 36350, 16 Adsorbate Molecules, Total Energy: -38568.71414 -Cycle: 36400, 17 Adsorbate Molecules, Total Energy: -41269.28465 -Cycle: 36450, 18 Adsorbate Molecules, Total Energy: -44705.20345 -Cycle: 36500, 18 Adsorbate Molecules, Total Energy: -43635.44762 -Cycle: 36550, 20 Adsorbate Molecules, Total Energy: -49149.23578 -Cycle: 36600, 18 Adsorbate Molecules, Total Energy: -43426.41939 -Cycle: 36650, 18 Adsorbate Molecules, Total Energy: -41337.69922 -Cycle: 36700, 15 Adsorbate Molecules, Total Energy: -35891.37535 -Cycle: 36750, 14 Adsorbate Molecules, Total Energy: -32210.95154 -Cycle: 36800, 15 Adsorbate Molecules, Total Energy: -34859.89333 -Cycle: 36850, 16 Adsorbate Molecules, Total Energy: -37679.84284 -Cycle: 36900, 17 Adsorbate Molecules, Total Energy: -38750.58701 -Cycle: 36950, 16 Adsorbate Molecules, Total Energy: -36567.09820 -Cycle: 37000, 17 Adsorbate Molecules, Total Energy: -37639.18441 -Cycle: 37050, 12 Adsorbate Molecules, Total Energy: -25861.74498 -Cycle: 37100, 10 Adsorbate Molecules, Total Energy: -23310.36542 -Cycle: 37150, 9 Adsorbate Molecules, Total Energy: -22596.46109 -Cycle: 37200, 10 Adsorbate Molecules, Total Energy: -25172.93122 -Cycle: 37250, 12 Adsorbate Molecules, Total Energy: -29299.19509 -Cycle: 37300, 13 Adsorbate Molecules, Total Energy: -32993.22426 -Cycle: 37350, 13 Adsorbate Molecules, Total Energy: -32429.78099 -Cycle: 37400, 11 Adsorbate Molecules, Total Energy: -27515.31010 -Cycle: 37450, 12 Adsorbate Molecules, Total Energy: -29484.76102 -Cycle: 37500, 15 Adsorbate Molecules, Total Energy: -36475.46934 -Cycle: 37550, 16 Adsorbate Molecules, Total Energy: -38858.24770 -Cycle: 37600, 16 Adsorbate Molecules, Total Energy: -38078.30544 -Cycle: 37650, 16 Adsorbate Molecules, Total Energy: -37695.26376 -Cycle: 37700, 13 Adsorbate Molecules, Total Energy: -31608.80406 -Cycle: 37750, 15 Adsorbate Molecules, Total Energy: -36496.00139 -Cycle: 37800, 14 Adsorbate Molecules, Total Energy: -34661.12246 -Cycle: 37850, 12 Adsorbate Molecules, Total Energy: -29279.02540 -Cycle: 37900, 16 Adsorbate Molecules, Total Energy: -38124.20372 -Cycle: 37950, 15 Adsorbate Molecules, Total Energy: -39542.27520 -Cycle: 38000, 19 Adsorbate Molecules, Total Energy: -48862.13919 -Cycle: 38050, 21 Adsorbate Molecules, Total Energy: -51851.91025 -Cycle: 38100, 18 Adsorbate Molecules, Total Energy: -44860.36582 -Cycle: 38150, 17 Adsorbate Molecules, Total Energy: -43140.40425 -Cycle: 38200, 16 Adsorbate Molecules, Total Energy: -41265.00176 -Cycle: 38250, 17 Adsorbate Molecules, Total Energy: -43494.48656 -Cycle: 38300, 15 Adsorbate Molecules, Total Energy: -38504.45179 -Cycle: 38350, 19 Adsorbate Molecules, Total Energy: -47314.71002 -Cycle: 38400, 18 Adsorbate Molecules, Total Energy: -44841.34100 -Cycle: 38450, 16 Adsorbate Molecules, Total Energy: -40874.68524 -Cycle: 38500, 16 Adsorbate Molecules, Total Energy: -41326.95967 -Cycle: 38550, 17 Adsorbate Molecules, Total Energy: -45238.35897 -Cycle: 38600, 18 Adsorbate Molecules, Total Energy: -47165.96774 -Cycle: 38650, 18 Adsorbate Molecules, Total Energy: -46898.70277 -Cycle: 38700, 16 Adsorbate Molecules, Total Energy: -42322.86850 -Cycle: 38750, 17 Adsorbate Molecules, Total Energy: -45497.08302 -Cycle: 38800, 21 Adsorbate Molecules, Total Energy: -53436.29525 -Cycle: 38850, 25 Adsorbate Molecules, Total Energy: -60302.81079 -Cycle: 38900, 25 Adsorbate Molecules, Total Energy: -61526.68687 -Cycle: 38950, 25 Adsorbate Molecules, Total Energy: -61914.13247 -Cycle: 39000, 30 Adsorbate Molecules, Total Energy: -74649.01867 -Cycle: 39050, 28 Adsorbate Molecules, Total Energy: -69772.62036 -Cycle: 39100, 27 Adsorbate Molecules, Total Energy: -67365.98835 -Cycle: 39150, 25 Adsorbate Molecules, Total Energy: -62658.41274 -Cycle: 39200, 27 Adsorbate Molecules, Total Energy: -66625.37326 -Cycle: 39250, 27 Adsorbate Molecules, Total Energy: -66434.22655 -Cycle: 39300, 27 Adsorbate Molecules, Total Energy: -66411.08455 -Cycle: 39350, 28 Adsorbate Molecules, Total Energy: -69492.39772 -Cycle: 39400, 23 Adsorbate Molecules, Total Energy: -59207.53593 -Cycle: 39450, 20 Adsorbate Molecules, Total Energy: -52100.34429 -Cycle: 39500, 19 Adsorbate Molecules, Total Energy: -50955.68873 -Cycle: 39550, 20 Adsorbate Molecules, Total Energy: -53363.51348 -Cycle: 39600, 23 Adsorbate Molecules, Total Energy: -59691.98839 -Cycle: 39650, 25 Adsorbate Molecules, Total Energy: -64116.62757 -Cycle: 39700, 25 Adsorbate Molecules, Total Energy: -64988.94767 -Cycle: 39750, 23 Adsorbate Molecules, Total Energy: -59370.89111 -Cycle: 39800, 22 Adsorbate Molecules, Total Energy: -55360.97749 -Cycle: 39850, 24 Adsorbate Molecules, Total Energy: -58825.71980 -Cycle: 39900, 24 Adsorbate Molecules, Total Energy: -59624.48297 -Cycle: 39950, 25 Adsorbate Molecules, Total Energy: -63033.62805 -Cycle: 40000, 20 Adsorbate Molecules, Total Energy: -50433.01667 -Cycle: 40050, 20 Adsorbate Molecules, Total Energy: -49564.44548 -Cycle: 40100, 22 Adsorbate Molecules, Total Energy: -53895.07398 -Cycle: 40150, 20 Adsorbate Molecules, Total Energy: -49608.48978 -Cycle: 40200, 19 Adsorbate Molecules, Total Energy: -48303.50052 -Cycle: 40250, 21 Adsorbate Molecules, Total Energy: -52230.43948 -Cycle: 40300, 23 Adsorbate Molecules, Total Energy: -60143.06442 -Cycle: 40350, 24 Adsorbate Molecules, Total Energy: -61451.03353 -Cycle: 40400, 24 Adsorbate Molecules, Total Energy: -62255.01396 -Cycle: 40450, 23 Adsorbate Molecules, Total Energy: -58798.32914 -Cycle: 40500, 22 Adsorbate Molecules, Total Energy: -59051.93941 -Cycle: 40550, 20 Adsorbate Molecules, Total Energy: -53996.77723 -Cycle: 40600, 19 Adsorbate Molecules, Total Energy: -51658.06765 -Cycle: 40650, 21 Adsorbate Molecules, Total Energy: -56878.04659 -Cycle: 40700, 21 Adsorbate Molecules, Total Energy: -57087.46090 -Cycle: 40750, 21 Adsorbate Molecules, Total Energy: -56805.58577 -Cycle: 40800, 20 Adsorbate Molecules, Total Energy: -52625.12573 -Cycle: 40850, 20 Adsorbate Molecules, Total Energy: -51907.14177 -Cycle: 40900, 18 Adsorbate Molecules, Total Energy: -48929.87992 -Cycle: 40950, 15 Adsorbate Molecules, Total Energy: -42089.77970 -Cycle: 41000, 15 Adsorbate Molecules, Total Energy: -41475.05352 -Cycle: 41050, 18 Adsorbate Molecules, Total Energy: -46778.32990 -Cycle: 41100, 18 Adsorbate Molecules, Total Energy: -46336.92921 -Cycle: 41150, 15 Adsorbate Molecules, Total Energy: -39607.50661 -Cycle: 41200, 15 Adsorbate Molecules, Total Energy: -39588.44677 -Cycle: 41250, 16 Adsorbate Molecules, Total Energy: -40474.16049 -Cycle: 41300, 13 Adsorbate Molecules, Total Energy: -33780.56196 -Cycle: 41350, 14 Adsorbate Molecules, Total Energy: -35434.40616 -Cycle: 41400, 15 Adsorbate Molecules, Total Energy: -38726.56476 -Cycle: 41450, 14 Adsorbate Molecules, Total Energy: -36594.79938 -Cycle: 41500, 13 Adsorbate Molecules, Total Energy: -34713.85693 -Cycle: 41550, 17 Adsorbate Molecules, Total Energy: -44654.50654 -Cycle: 41600, 17 Adsorbate Molecules, Total Energy: -44788.03778 -Cycle: 41650, 17 Adsorbate Molecules, Total Energy: -42686.79365 -Cycle: 41700, 17 Adsorbate Molecules, Total Energy: -42408.74202 -Cycle: 41750, 18 Adsorbate Molecules, Total Energy: -46868.44583 -Cycle: 41800, 19 Adsorbate Molecules, Total Energy: -49746.15229 -Cycle: 41850, 18 Adsorbate Molecules, Total Energy: -47352.21425 -Cycle: 41900, 25 Adsorbate Molecules, Total Energy: -63443.80623 -Cycle: 41950, 27 Adsorbate Molecules, Total Energy: -67588.30018 -Cycle: 42000, 23 Adsorbate Molecules, Total Energy: -56859.94523 -Cycle: 42050, 25 Adsorbate Molecules, Total Energy: -61827.03329 -Cycle: 42100, 21 Adsorbate Molecules, Total Energy: -53292.74288 -Cycle: 42150, 23 Adsorbate Molecules, Total Energy: -58254.53197 -Cycle: 42200, 22 Adsorbate Molecules, Total Energy: -54957.77582 -Cycle: 42250, 17 Adsorbate Molecules, Total Energy: -44781.55595 -Cycle: 42300, 15 Adsorbate Molecules, Total Energy: -40413.23601 -Cycle: 42350, 15 Adsorbate Molecules, Total Energy: -39679.57588 -Cycle: 42400, 12 Adsorbate Molecules, Total Energy: -32655.46051 -Cycle: 42450, 15 Adsorbate Molecules, Total Energy: -40571.67023 -Cycle: 42500, 17 Adsorbate Molecules, Total Energy: -45361.41463 -Cycle: 42550, 17 Adsorbate Molecules, Total Energy: -45200.58245 -Cycle: 42600, 17 Adsorbate Molecules, Total Energy: -44728.05420 -Cycle: 42650, 17 Adsorbate Molecules, Total Energy: -44203.73121 -Cycle: 42700, 17 Adsorbate Molecules, Total Energy: -43901.36628 -Cycle: 42750, 18 Adsorbate Molecules, Total Energy: -46135.66455 -Cycle: 42800, 16 Adsorbate Molecules, Total Energy: -42200.95221 -Cycle: 42850, 15 Adsorbate Molecules, Total Energy: -40837.13009 -Cycle: 42900, 18 Adsorbate Molecules, Total Energy: -48843.54619 -Cycle: 42950, 21 Adsorbate Molecules, Total Energy: -54766.16548 -Cycle: 43000, 18 Adsorbate Molecules, Total Energy: -47499.61766 -Cycle: 43050, 18 Adsorbate Molecules, Total Energy: -49177.26794 -Cycle: 43100, 19 Adsorbate Molecules, Total Energy: -50298.30504 -Cycle: 43150, 18 Adsorbate Molecules, Total Energy: -49020.39461 -Cycle: 43200, 17 Adsorbate Molecules, Total Energy: -45398.51247 -Cycle: 43250, 14 Adsorbate Molecules, Total Energy: -37248.20980 -Cycle: 43300, 17 Adsorbate Molecules, Total Energy: -41661.56360 -Cycle: 43350, 16 Adsorbate Molecules, Total Energy: -39276.89602 -Cycle: 43400, 15 Adsorbate Molecules, Total Energy: -38643.66327 -Cycle: 43450, 16 Adsorbate Molecules, Total Energy: -41870.93105 -Cycle: 43500, 19 Adsorbate Molecules, Total Energy: -47957.04481 -Cycle: 43550, 19 Adsorbate Molecules, Total Energy: -48351.81379 -Cycle: 43600, 22 Adsorbate Molecules, Total Energy: -54414.22524 -Cycle: 43650, 20 Adsorbate Molecules, Total Energy: -50866.35596 -Cycle: 43700, 20 Adsorbate Molecules, Total Energy: -51461.62361 -Cycle: 43750, 20 Adsorbate Molecules, Total Energy: -52374.79014 -Cycle: 43800, 18 Adsorbate Molecules, Total Energy: -46975.17809 -Cycle: 43850, 18 Adsorbate Molecules, Total Energy: -46433.53248 -Cycle: 43900, 17 Adsorbate Molecules, Total Energy: -44408.11244 -Cycle: 43950, 21 Adsorbate Molecules, Total Energy: -53222.37270 -Cycle: 44000, 20 Adsorbate Molecules, Total Energy: -50474.98834 -Cycle: 44050, 18 Adsorbate Molecules, Total Energy: -45536.68869 -Cycle: 44100, 20 Adsorbate Molecules, Total Energy: -53144.77175 -Cycle: 44150, 20 Adsorbate Molecules, Total Energy: -54294.61200 -Cycle: 44200, 23 Adsorbate Molecules, Total Energy: -56820.52274 -Cycle: 44250, 22 Adsorbate Molecules, Total Energy: -57024.19158 -Cycle: 44300, 20 Adsorbate Molecules, Total Energy: -50946.10618 -Cycle: 44350, 20 Adsorbate Molecules, Total Energy: -51579.20490 -Cycle: 44400, 24 Adsorbate Molecules, Total Energy: -62146.28038 -Cycle: 44450, 23 Adsorbate Molecules, Total Energy: -59202.06403 -Cycle: 44500, 21 Adsorbate Molecules, Total Energy: -54531.93328 -Cycle: 44550, 20 Adsorbate Molecules, Total Energy: -52695.73450 -Cycle: 44600, 19 Adsorbate Molecules, Total Energy: -50238.34943 -Cycle: 44650, 18 Adsorbate Molecules, Total Energy: -46152.19115 -Cycle: 44700, 16 Adsorbate Molecules, Total Energy: -42776.06990 -Cycle: 44750, 14 Adsorbate Molecules, Total Energy: -38174.51189 -Cycle: 44800, 16 Adsorbate Molecules, Total Energy: -42538.60751 -Cycle: 44850, 16 Adsorbate Molecules, Total Energy: -41742.23809 -Cycle: 44900, 18 Adsorbate Molecules, Total Energy: -46052.33397 -Cycle: 44950, 16 Adsorbate Molecules, Total Energy: -40658.26665 -Cycle: 45000, 17 Adsorbate Molecules, Total Energy: -42922.06900 -Cycle: 45050, 19 Adsorbate Molecules, Total Energy: -47413.46388 -Cycle: 45100, 19 Adsorbate Molecules, Total Energy: -47039.01987 -Cycle: 45150, 21 Adsorbate Molecules, Total Energy: -52506.70735 -Cycle: 45200, 21 Adsorbate Molecules, Total Energy: -49782.11889 -Cycle: 45250, 22 Adsorbate Molecules, Total Energy: -52344.38818 -Cycle: 45300, 23 Adsorbate Molecules, Total Energy: -55145.38265 -Cycle: 45350, 25 Adsorbate Molecules, Total Energy: -59025.03039 -Cycle: 45400, 22 Adsorbate Molecules, Total Energy: -53333.59092 -Cycle: 45450, 21 Adsorbate Molecules, Total Energy: -48560.21400 -Cycle: 45500, 20 Adsorbate Molecules, Total Energy: -46432.67044 -Cycle: 45550, 19 Adsorbate Molecules, Total Energy: -44425.22899 -Cycle: 45600, 20 Adsorbate Molecules, Total Energy: -47208.55740 -Cycle: 45650, 16 Adsorbate Molecules, Total Energy: -39206.90651 -Cycle: 45700, 17 Adsorbate Molecules, Total Energy: -42873.63669 -Cycle: 45750, 18 Adsorbate Molecules, Total Energy: -43608.56344 -Cycle: 45800, 17 Adsorbate Molecules, Total Energy: -40279.67762 -Cycle: 45850, 18 Adsorbate Molecules, Total Energy: -42067.36064 -Cycle: 45900, 17 Adsorbate Molecules, Total Energy: -40820.57902 -Cycle: 45950, 16 Adsorbate Molecules, Total Energy: -39294.13369 -Cycle: 46000, 18 Adsorbate Molecules, Total Energy: -44004.48502 -Cycle: 46050, 18 Adsorbate Molecules, Total Energy: -42446.79718 -Cycle: 46100, 20 Adsorbate Molecules, Total Energy: -46910.36358 -Cycle: 46150, 16 Adsorbate Molecules, Total Energy: -37637.11477 -Cycle: 46200, 15 Adsorbate Molecules, Total Energy: -35656.03580 -Cycle: 46250, 17 Adsorbate Molecules, Total Energy: -38857.55185 -Cycle: 46300, 16 Adsorbate Molecules, Total Energy: -36698.94987 -Cycle: 46350, 14 Adsorbate Molecules, Total Energy: -34007.02414 -Cycle: 46400, 15 Adsorbate Molecules, Total Energy: -37884.20722 -Cycle: 46450, 15 Adsorbate Molecules, Total Energy: -37467.48176 -Cycle: 46500, 19 Adsorbate Molecules, Total Energy: -48550.73345 -Cycle: 46550, 19 Adsorbate Molecules, Total Energy: -48652.62399 -Cycle: 46600, 20 Adsorbate Molecules, Total Energy: -48692.16027 -Cycle: 46650, 24 Adsorbate Molecules, Total Energy: -57031.10331 -Cycle: 46700, 24 Adsorbate Molecules, Total Energy: -56658.25550 -Cycle: 46750, 24 Adsorbate Molecules, Total Energy: -57707.36180 -Cycle: 46800, 25 Adsorbate Molecules, Total Energy: -59270.64224 -Cycle: 46850, 27 Adsorbate Molecules, Total Energy: -63171.52309 -Cycle: 46900, 25 Adsorbate Molecules, Total Energy: -59544.51552 -Cycle: 46950, 25 Adsorbate Molecules, Total Energy: -60503.73979 -Cycle: 47000, 23 Adsorbate Molecules, Total Energy: -56078.08069 -Cycle: 47050, 22 Adsorbate Molecules, Total Energy: -54794.64877 -Cycle: 47100, 22 Adsorbate Molecules, Total Energy: -53044.44120 -Cycle: 47150, 22 Adsorbate Molecules, Total Energy: -52379.93856 -Cycle: 47200, 20 Adsorbate Molecules, Total Energy: -48064.33134 -Cycle: 47250, 22 Adsorbate Molecules, Total Energy: -52701.99690 -Cycle: 47300, 20 Adsorbate Molecules, Total Energy: -49739.67434 -Cycle: 47350, 22 Adsorbate Molecules, Total Energy: -55143.09622 -Cycle: 47400, 18 Adsorbate Molecules, Total Energy: -46305.55353 -Cycle: 47450, 19 Adsorbate Molecules, Total Energy: -49130.68795 -Cycle: 47500, 22 Adsorbate Molecules, Total Energy: -55442.70891 -Cycle: 47550, 21 Adsorbate Molecules, Total Energy: -53199.26157 -Cycle: 47600, 20 Adsorbate Molecules, Total Energy: -50250.38635 -Cycle: 47650, 19 Adsorbate Molecules, Total Energy: -47064.57166 -Cycle: 47700, 20 Adsorbate Molecules, Total Energy: -50132.73799 -Cycle: 47750, 23 Adsorbate Molecules, Total Energy: -56382.81630 -Cycle: 47800, 20 Adsorbate Molecules, Total Energy: -47791.44704 -Cycle: 47850, 17 Adsorbate Molecules, Total Energy: -40207.56113 -Cycle: 47900, 16 Adsorbate Molecules, Total Energy: -38422.15265 -Cycle: 47950, 16 Adsorbate Molecules, Total Energy: -40243.53764 -Cycle: 48000, 14 Adsorbate Molecules, Total Energy: -35597.83179 -Cycle: 48050, 16 Adsorbate Molecules, Total Energy: -39272.94319 -Cycle: 48100, 14 Adsorbate Molecules, Total Energy: -35145.01106 -Cycle: 48150, 17 Adsorbate Molecules, Total Energy: -42392.88846 -Cycle: 48200, 15 Adsorbate Molecules, Total Energy: -37328.47362 -Cycle: 48250, 13 Adsorbate Molecules, Total Energy: -32444.66105 -Cycle: 48300, 15 Adsorbate Molecules, Total Energy: -39299.27501 -Cycle: 48350, 19 Adsorbate Molecules, Total Energy: -49621.52029 -Cycle: 48400, 19 Adsorbate Molecules, Total Energy: -50602.80498 -Cycle: 48450, 20 Adsorbate Molecules, Total Energy: -51542.56338 -Cycle: 48500, 20 Adsorbate Molecules, Total Energy: -48464.48464 -Cycle: 48550, 19 Adsorbate Molecules, Total Energy: -45833.85453 -Cycle: 48600, 18 Adsorbate Molecules, Total Energy: -43718.39228 -Cycle: 48650, 20 Adsorbate Molecules, Total Energy: -48160.99013 -Cycle: 48700, 19 Adsorbate Molecules, Total Energy: -46190.34607 -Cycle: 48750, 18 Adsorbate Molecules, Total Energy: -44117.06039 -Cycle: 48800, 17 Adsorbate Molecules, Total Energy: -42946.08926 -Cycle: 48850, 21 Adsorbate Molecules, Total Energy: -52241.55131 -Cycle: 48900, 22 Adsorbate Molecules, Total Energy: -54208.16952 -Cycle: 48950, 21 Adsorbate Molecules, Total Energy: -51605.67405 -Cycle: 49000, 23 Adsorbate Molecules, Total Energy: -55150.94027 -Cycle: 49050, 21 Adsorbate Molecules, Total Energy: -50014.40562 -Cycle: 49100, 18 Adsorbate Molecules, Total Energy: -43165.32119 -Cycle: 49150, 18 Adsorbate Molecules, Total Energy: -44801.79455 -Cycle: 49200, 19 Adsorbate Molecules, Total Energy: -46916.20705 -Cycle: 49250, 20 Adsorbate Molecules, Total Energy: -47577.84851 -Cycle: 49300, 19 Adsorbate Molecules, Total Energy: -46596.69463 -Cycle: 49350, 20 Adsorbate Molecules, Total Energy: -49184.22677 -Cycle: 49400, 18 Adsorbate Molecules, Total Energy: -45678.18648 -Cycle: 49450, 14 Adsorbate Molecules, Total Energy: -35419.84229 -Cycle: 49500, 13 Adsorbate Molecules, Total Energy: -31704.85010 -Cycle: 49550, 15 Adsorbate Molecules, Total Energy: -35211.41131 -Cycle: 49600, 18 Adsorbate Molecules, Total Energy: -42182.81403 -Cycle: 49650, 20 Adsorbate Molecules, Total Energy: -47991.35064 -Cycle: 49700, 19 Adsorbate Molecules, Total Energy: -44660.55160 -Cycle: 49750, 18 Adsorbate Molecules, Total Energy: -43692.79509 -Cycle: 49800, 19 Adsorbate Molecules, Total Energy: -46336.16683 -Cycle: 49850, 19 Adsorbate Molecules, Total Energy: -45795.93363 -Cycle: 49900, 17 Adsorbate Molecules, Total Energy: -41513.09836 -Cycle: 49950, 15 Adsorbate Molecules, Total Energy: -37091.15129 -Cycle: 50000, 14 Adsorbate Molecules, Total Energy: -34974.04036 -Cycle: 50050, 16 Adsorbate Molecules, Total Energy: -39342.09917 -Cycle: 50100, 18 Adsorbate Molecules, Total Energy: -44251.74163 -Cycle: 50150, 15 Adsorbate Molecules, Total Energy: -37342.67422 -Cycle: 50200, 18 Adsorbate Molecules, Total Energy: -44181.91130 -Cycle: 50250, 18 Adsorbate Molecules, Total Energy: -44888.11547 -Cycle: 50300, 17 Adsorbate Molecules, Total Energy: -41708.98200 -Cycle: 50350, 18 Adsorbate Molecules, Total Energy: -43254.06561 -Cycle: 50400, 18 Adsorbate Molecules, Total Energy: -44711.83685 -Cycle: 50450, 17 Adsorbate Molecules, Total Energy: -41906.57352 -Cycle: 50500, 18 Adsorbate Molecules, Total Energy: -45447.88844 -Cycle: 50550, 19 Adsorbate Molecules, Total Energy: -48200.07818 -Cycle: 50600, 16 Adsorbate Molecules, Total Energy: -41631.37449 -Cycle: 50650, 16 Adsorbate Molecules, Total Energy: -41664.94140 -Cycle: 50700, 15 Adsorbate Molecules, Total Energy: -37989.78437 -Cycle: 50750, 14 Adsorbate Molecules, Total Energy: -36824.57108 -Cycle: 50800, 16 Adsorbate Molecules, Total Energy: -42631.34321 -Cycle: 50850, 17 Adsorbate Molecules, Total Energy: -46139.11244 -Cycle: 50900, 15 Adsorbate Molecules, Total Energy: -38779.94685 -Cycle: 50950, 15 Adsorbate Molecules, Total Energy: -39130.57821 -Cycle: 51000, 16 Adsorbate Molecules, Total Energy: -41903.22305 -Cycle: 51050, 20 Adsorbate Molecules, Total Energy: -51565.68785 -Cycle: 51100, 20 Adsorbate Molecules, Total Energy: -51490.38940 -Cycle: 51150, 21 Adsorbate Molecules, Total Energy: -54822.39091 -Cycle: 51200, 16 Adsorbate Molecules, Total Energy: -42664.91061 -Cycle: 51250, 18 Adsorbate Molecules, Total Energy: -46324.34188 -Cycle: 51300, 19 Adsorbate Molecules, Total Energy: -48738.15539 -Cycle: 51350, 20 Adsorbate Molecules, Total Energy: -50922.92597 -Cycle: 51400, 18 Adsorbate Molecules, Total Energy: -45804.93058 -Cycle: 51450, 17 Adsorbate Molecules, Total Energy: -43412.41869 -Cycle: 51500, 16 Adsorbate Molecules, Total Energy: -41323.73429 -Cycle: 51550, 17 Adsorbate Molecules, Total Energy: -43338.22806 -Cycle: 51600, 18 Adsorbate Molecules, Total Energy: -46949.78937 -Cycle: 51650, 19 Adsorbate Molecules, Total Energy: -48379.56583 -Cycle: 51700, 19 Adsorbate Molecules, Total Energy: -47669.91657 -Cycle: 51750, 17 Adsorbate Molecules, Total Energy: -42945.44544 -Cycle: 51800, 15 Adsorbate Molecules, Total Energy: -38913.36765 -Cycle: 51850, 13 Adsorbate Molecules, Total Energy: -34098.95158 -Cycle: 51900, 14 Adsorbate Molecules, Total Energy: -35844.40352 -Cycle: 51950, 11 Adsorbate Molecules, Total Energy: -29182.33717 -Cycle: 52000, 12 Adsorbate Molecules, Total Energy: -30995.29582 -Cycle: 52050, 15 Adsorbate Molecules, Total Energy: -36989.04790 -Cycle: 52100, 12 Adsorbate Molecules, Total Energy: -30988.18090 -Cycle: 52150, 13 Adsorbate Molecules, Total Energy: -34220.62610 -Cycle: 52200, 15 Adsorbate Molecules, Total Energy: -38849.34646 -Cycle: 52250, 14 Adsorbate Molecules, Total Energy: -35344.82237 -Cycle: 52300, 15 Adsorbate Molecules, Total Energy: -38996.47174 -Cycle: 52350, 15 Adsorbate Molecules, Total Energy: -39230.96520 -Cycle: 52400, 19 Adsorbate Molecules, Total Energy: -47281.57118 -Cycle: 52450, 20 Adsorbate Molecules, Total Energy: -49727.04254 -Cycle: 52500, 22 Adsorbate Molecules, Total Energy: -54653.13641 -Cycle: 52550, 25 Adsorbate Molecules, Total Energy: -62390.52195 -Cycle: 52600, 25 Adsorbate Molecules, Total Energy: -61936.88262 -Cycle: 52650, 21 Adsorbate Molecules, Total Energy: -54643.57316 -Cycle: 52700, 22 Adsorbate Molecules, Total Energy: -56786.64051 -Cycle: 52750, 23 Adsorbate Molecules, Total Energy: -58996.50258 -Cycle: 52800, 22 Adsorbate Molecules, Total Energy: -57161.73032 -Cycle: 52850, 22 Adsorbate Molecules, Total Energy: -56617.02341 -Cycle: 52900, 22 Adsorbate Molecules, Total Energy: -55644.14992 -Cycle: 52950, 21 Adsorbate Molecules, Total Energy: -53223.57632 -Cycle: 53000, 22 Adsorbate Molecules, Total Energy: -56072.61313 -Cycle: 53050, 25 Adsorbate Molecules, Total Energy: -61807.96921 -Cycle: 53100, 24 Adsorbate Molecules, Total Energy: -60189.22275 -Cycle: 53150, 23 Adsorbate Molecules, Total Energy: -58732.12385 -Cycle: 53200, 25 Adsorbate Molecules, Total Energy: -61086.61967 -Cycle: 53250, 24 Adsorbate Molecules, Total Energy: -59039.79677 -Cycle: 53300, 21 Adsorbate Molecules, Total Energy: -52467.52612 -Cycle: 53350, 20 Adsorbate Molecules, Total Energy: -50299.20633 -Cycle: 53400, 19 Adsorbate Molecules, Total Energy: -48558.67006 -Cycle: 53450, 18 Adsorbate Molecules, Total Energy: -46526.80021 -Cycle: 53500, 21 Adsorbate Molecules, Total Energy: -52514.49178 -Cycle: 53550, 19 Adsorbate Molecules, Total Energy: -48214.61880 -Cycle: 53600, 19 Adsorbate Molecules, Total Energy: -48241.89011 -Cycle: 53650, 17 Adsorbate Molecules, Total Energy: -43890.97261 -Cycle: 53700, 17 Adsorbate Molecules, Total Energy: -44489.98058 -Cycle: 53750, 18 Adsorbate Molecules, Total Energy: -46719.72136 -Cycle: 53800, 19 Adsorbate Molecules, Total Energy: -47515.84876 -Cycle: 53850, 22 Adsorbate Molecules, Total Energy: -54658.88392 -Cycle: 53900, 21 Adsorbate Molecules, Total Energy: -52904.49346 -Cycle: 53950, 20 Adsorbate Molecules, Total Energy: -50756.57773 -Cycle: 54000, 18 Adsorbate Molecules, Total Energy: -47485.46660 -Cycle: 54050, 20 Adsorbate Molecules, Total Energy: -51675.32370 -Cycle: 54100, 21 Adsorbate Molecules, Total Energy: -54347.11499 -Cycle: 54150, 20 Adsorbate Molecules, Total Energy: -50791.97471 -Cycle: 54200, 17 Adsorbate Molecules, Total Energy: -43894.53433 -Cycle: 54250, 16 Adsorbate Molecules, Total Energy: -41224.73349 -Cycle: 54300, 17 Adsorbate Molecules, Total Energy: -43527.35670 -Cycle: 54350, 16 Adsorbate Molecules, Total Energy: -40958.99360 -Cycle: 54400, 17 Adsorbate Molecules, Total Energy: -40595.38324 -Cycle: 54450, 14 Adsorbate Molecules, Total Energy: -36835.71614 -Cycle: 54500, 16 Adsorbate Molecules, Total Energy: -41830.37286 -Cycle: 54550, 14 Adsorbate Molecules, Total Energy: -35848.25600 -Cycle: 54600, 15 Adsorbate Molecules, Total Energy: -38016.60462 -Cycle: 54650, 17 Adsorbate Molecules, Total Energy: -40984.41629 -Cycle: 54700, 20 Adsorbate Molecules, Total Energy: -47918.16919 -Cycle: 54750, 23 Adsorbate Molecules, Total Energy: -53313.03153 -Cycle: 54800, 20 Adsorbate Molecules, Total Energy: -48004.36176 -Cycle: 54850, 18 Adsorbate Molecules, Total Energy: -43493.06179 -Cycle: 54900, 18 Adsorbate Molecules, Total Energy: -45753.96617 -Cycle: 54950, 17 Adsorbate Molecules, Total Energy: -43526.28582 -Cycle: 55000, 16 Adsorbate Molecules, Total Energy: -38146.99170 -Cycle: 55050, 16 Adsorbate Molecules, Total Energy: -36989.46198 -Cycle: 55100, 18 Adsorbate Molecules, Total Energy: -42685.26817 -Cycle: 55150, 19 Adsorbate Molecules, Total Energy: -44436.37794 -Cycle: 55200, 17 Adsorbate Molecules, Total Energy: -40446.17831 -Cycle: 55250, 21 Adsorbate Molecules, Total Energy: -49528.73526 -Cycle: 55300, 20 Adsorbate Molecules, Total Energy: -47900.19771 -Cycle: 55350, 19 Adsorbate Molecules, Total Energy: -46130.43539 -Cycle: 55400, 18 Adsorbate Molecules, Total Energy: -45803.95728 -Cycle: 55450, 21 Adsorbate Molecules, Total Energy: -54053.85232 -Cycle: 55500, 20 Adsorbate Molecules, Total Energy: -51800.39224 -Cycle: 55550, 21 Adsorbate Molecules, Total Energy: -53792.05713 -Cycle: 55600, 20 Adsorbate Molecules, Total Energy: -50517.54864 -Cycle: 55650, 19 Adsorbate Molecules, Total Energy: -48758.64399 -Cycle: 55700, 18 Adsorbate Molecules, Total Energy: -45703.68630 -Cycle: 55750, 18 Adsorbate Molecules, Total Energy: -43416.94551 -Cycle: 55800, 18 Adsorbate Molecules, Total Energy: -44918.65796 -Cycle: 55850, 17 Adsorbate Molecules, Total Energy: -42986.18583 -Cycle: 55900, 17 Adsorbate Molecules, Total Energy: -41299.50393 -Cycle: 55950, 17 Adsorbate Molecules, Total Energy: -39784.23783 -Cycle: 56000, 17 Adsorbate Molecules, Total Energy: -40513.82975 -Cycle: 56050, 20 Adsorbate Molecules, Total Energy: -49321.44965 -Cycle: 56100, 22 Adsorbate Molecules, Total Energy: -54392.24332 -Cycle: 56150, 24 Adsorbate Molecules, Total Energy: -60396.22814 -Cycle: 56200, 25 Adsorbate Molecules, Total Energy: -61943.82728 -Cycle: 56250, 26 Adsorbate Molecules, Total Energy: -64482.58049 -Cycle: 56300, 27 Adsorbate Molecules, Total Energy: -66176.87685 -Cycle: 56350, 23 Adsorbate Molecules, Total Energy: -57069.80797 -Cycle: 56400, 20 Adsorbate Molecules, Total Energy: -50924.34567 -Cycle: 56450, 21 Adsorbate Molecules, Total Energy: -50737.27479 -Cycle: 56500, 18 Adsorbate Molecules, Total Energy: -42875.06465 -Cycle: 56550, 19 Adsorbate Molecules, Total Energy: -45984.03384 -Cycle: 56600, 20 Adsorbate Molecules, Total Energy: -49780.69243 -Cycle: 56650, 19 Adsorbate Molecules, Total Energy: -48425.89244 -Cycle: 56700, 21 Adsorbate Molecules, Total Energy: -54307.01478 -Cycle: 56750, 22 Adsorbate Molecules, Total Energy: -56696.70031 -Cycle: 56800, 20 Adsorbate Molecules, Total Energy: -51950.40675 -Cycle: 56850, 19 Adsorbate Molecules, Total Energy: -48517.62623 -Cycle: 56900, 20 Adsorbate Molecules, Total Energy: -50591.31487 -Cycle: 56950, 22 Adsorbate Molecules, Total Energy: -57077.58137 -Cycle: 57000, 22 Adsorbate Molecules, Total Energy: -56159.74745 -Cycle: 57050, 23 Adsorbate Molecules, Total Energy: -58357.79522 -Cycle: 57100, 25 Adsorbate Molecules, Total Energy: -63089.94341 -Cycle: 57150, 25 Adsorbate Molecules, Total Energy: -63314.51943 -Cycle: 57200, 23 Adsorbate Molecules, Total Energy: -59274.49073 -Cycle: 57250, 20 Adsorbate Molecules, Total Energy: -49546.24052 -Cycle: 57300, 20 Adsorbate Molecules, Total Energy: -50755.20095 -Cycle: 57350, 20 Adsorbate Molecules, Total Energy: -51406.23007 -Cycle: 57400, 19 Adsorbate Molecules, Total Energy: -49337.41585 -Cycle: 57450, 19 Adsorbate Molecules, Total Energy: -47437.30581 -Cycle: 57500, 15 Adsorbate Molecules, Total Energy: -38071.79661 -Cycle: 57550, 15 Adsorbate Molecules, Total Energy: -37494.12608 -Cycle: 57600, 18 Adsorbate Molecules, Total Energy: -44171.04042 -Cycle: 57650, 18 Adsorbate Molecules, Total Energy: -43791.53642 -Cycle: 57700, 15 Adsorbate Molecules, Total Energy: -37772.65873 -Cycle: 57750, 17 Adsorbate Molecules, Total Energy: -42059.41724 -Cycle: 57800, 14 Adsorbate Molecules, Total Energy: -36191.30065 -Cycle: 57850, 14 Adsorbate Molecules, Total Energy: -35244.08485 -Cycle: 57900, 15 Adsorbate Molecules, Total Energy: -37512.65859 -Cycle: 57950, 16 Adsorbate Molecules, Total Energy: -40410.25759 -Cycle: 58000, 16 Adsorbate Molecules, Total Energy: -38453.65628 -Cycle: 58050, 17 Adsorbate Molecules, Total Energy: -40504.50032 -Cycle: 58100, 14 Adsorbate Molecules, Total Energy: -35261.40001 -Cycle: 58150, 14 Adsorbate Molecules, Total Energy: -35090.45199 -Cycle: 58200, 17 Adsorbate Molecules, Total Energy: -42664.05517 -Cycle: 58250, 18 Adsorbate Molecules, Total Energy: -45035.93538 -Cycle: 58300, 17 Adsorbate Molecules, Total Energy: -43869.63288 -Cycle: 58350, 21 Adsorbate Molecules, Total Energy: -54085.98030 -Cycle: 58400, 22 Adsorbate Molecules, Total Energy: -56546.77711 -Cycle: 58450, 25 Adsorbate Molecules, Total Energy: -64099.35476 -Cycle: 58500, 26 Adsorbate Molecules, Total Energy: -68019.25713 -Cycle: 58550, 25 Adsorbate Molecules, Total Energy: -65134.13787 -Cycle: 58600, 22 Adsorbate Molecules, Total Energy: -58477.39075 -Cycle: 58650, 20 Adsorbate Molecules, Total Energy: -53133.55419 -Cycle: 58700, 20 Adsorbate Molecules, Total Energy: -52515.43064 -Cycle: 58750, 18 Adsorbate Molecules, Total Energy: -46511.53183 -Cycle: 58800, 19 Adsorbate Molecules, Total Energy: -47684.16301 -Cycle: 58850, 18 Adsorbate Molecules, Total Energy: -46558.13877 -Cycle: 58900, 19 Adsorbate Molecules, Total Energy: -47893.23807 -Cycle: 58950, 23 Adsorbate Molecules, Total Energy: -56582.49814 -Cycle: 59000, 22 Adsorbate Molecules, Total Energy: -54057.43950 -Cycle: 59050, 21 Adsorbate Molecules, Total Energy: -51737.33024 -Cycle: 59100, 20 Adsorbate Molecules, Total Energy: -49855.57823 -Cycle: 59150, 19 Adsorbate Molecules, Total Energy: -51032.67164 -Cycle: 59200, 17 Adsorbate Molecules, Total Energy: -45448.06053 -Cycle: 59250, 17 Adsorbate Molecules, Total Energy: -45152.65624 -Cycle: 59300, 18 Adsorbate Molecules, Total Energy: -47583.23221 -Cycle: 59350, 20 Adsorbate Molecules, Total Energy: -51220.37385 -Cycle: 59400, 17 Adsorbate Molecules, Total Energy: -43809.01200 -Cycle: 59450, 19 Adsorbate Molecules, Total Energy: -46099.91311 -Cycle: 59500, 20 Adsorbate Molecules, Total Energy: -49975.33784 -Cycle: 59550, 18 Adsorbate Molecules, Total Energy: -44597.48293 -Cycle: 59600, 18 Adsorbate Molecules, Total Energy: -44236.31558 -Cycle: 59650, 17 Adsorbate Molecules, Total Energy: -42718.02355 -Cycle: 59700, 17 Adsorbate Molecules, Total Energy: -43833.80845 -Cycle: 59750, 15 Adsorbate Molecules, Total Energy: -40535.09524 -Cycle: 59800, 18 Adsorbate Molecules, Total Energy: -47860.95442 -Cycle: 59850, 18 Adsorbate Molecules, Total Energy: -47454.98890 -Cycle: 59900, 18 Adsorbate Molecules, Total Energy: -45852.96775 -Cycle: 59950, 18 Adsorbate Molecules, Total Energy: -45030.10946 -Cycle: 60000, 16 Adsorbate Molecules, Total Energy: -39163.30661 -Cycle: 60050, 15 Adsorbate Molecules, Total Energy: -37134.55824 -Cycle: 60100, 15 Adsorbate Molecules, Total Energy: -37644.65329 -Cycle: 60150, 17 Adsorbate Molecules, Total Energy: -42876.83235 -Cycle: 60200, 19 Adsorbate Molecules, Total Energy: -46278.14283 -Cycle: 60250, 21 Adsorbate Molecules, Total Energy: -51895.95654 -Cycle: 60300, 21 Adsorbate Molecules, Total Energy: -51181.36038 -Cycle: 60350, 21 Adsorbate Molecules, Total Energy: -51153.82144 -Cycle: 60400, 15 Adsorbate Molecules, Total Energy: -36477.76722 -Cycle: 60450, 16 Adsorbate Molecules, Total Energy: -38649.86780 -Cycle: 60500, 18 Adsorbate Molecules, Total Energy: -44235.23238 -Cycle: 60550, 20 Adsorbate Molecules, Total Energy: -47378.57534 -Cycle: 60600, 19 Adsorbate Molecules, Total Energy: -47341.79100 -Cycle: 60650, 17 Adsorbate Molecules, Total Energy: -42750.03740 -Cycle: 60700, 19 Adsorbate Molecules, Total Energy: -47057.32255 -Cycle: 60750, 15 Adsorbate Molecules, Total Energy: -36697.80858 -Cycle: 60800, 15 Adsorbate Molecules, Total Energy: -37629.92583 -Cycle: 60850, 15 Adsorbate Molecules, Total Energy: -37098.71081 -Cycle: 60900, 18 Adsorbate Molecules, Total Energy: -45789.21473 -Cycle: 60950, 17 Adsorbate Molecules, Total Energy: -42421.82009 -Cycle: 61000, 17 Adsorbate Molecules, Total Energy: -43458.95368 -Cycle: 61050, 20 Adsorbate Molecules, Total Energy: -51136.73315 -Cycle: 61100, 21 Adsorbate Molecules, Total Energy: -53590.28917 -Cycle: 61150, 21 Adsorbate Molecules, Total Energy: -54272.77201 -Cycle: 61200, 24 Adsorbate Molecules, Total Energy: -59252.12958 -Cycle: 61250, 22 Adsorbate Molecules, Total Energy: -54532.84024 -Cycle: 61300, 20 Adsorbate Molecules, Total Energy: -49880.21059 -Cycle: 61350, 18 Adsorbate Molecules, Total Energy: -46791.63599 -Cycle: 61400, 16 Adsorbate Molecules, Total Energy: -40512.77150 -Cycle: 61450, 17 Adsorbate Molecules, Total Energy: -41949.45823 -Cycle: 61500, 18 Adsorbate Molecules, Total Energy: -42552.54062 -Cycle: 61550, 19 Adsorbate Molecules, Total Energy: -45487.94311 -Cycle: 61600, 19 Adsorbate Molecules, Total Energy: -45197.61388 -Cycle: 61650, 22 Adsorbate Molecules, Total Energy: -52515.52216 -Cycle: 61700, 23 Adsorbate Molecules, Total Energy: -54138.44425 -Cycle: 61750, 20 Adsorbate Molecules, Total Energy: -47796.36485 -Cycle: 61800, 19 Adsorbate Molecules, Total Energy: -46209.77890 -Cycle: 61850, 23 Adsorbate Molecules, Total Energy: -55013.47145 -Cycle: 61900, 22 Adsorbate Molecules, Total Energy: -53150.84884 -Cycle: 61950, 21 Adsorbate Molecules, Total Energy: -49830.67519 -Cycle: 62000, 24 Adsorbate Molecules, Total Energy: -54843.39108 -Cycle: 62050, 24 Adsorbate Molecules, Total Energy: -54237.15906 -Cycle: 62100, 23 Adsorbate Molecules, Total Energy: -53534.76081 -Cycle: 62150, 20 Adsorbate Molecules, Total Energy: -48452.05016 -Cycle: 62200, 18 Adsorbate Molecules, Total Energy: -42891.06561 -Cycle: 62250, 18 Adsorbate Molecules, Total Energy: -42687.10540 -Cycle: 62300, 16 Adsorbate Molecules, Total Energy: -38956.49345 -Cycle: 62350, 19 Adsorbate Molecules, Total Energy: -47066.67401 -Cycle: 62400, 21 Adsorbate Molecules, Total Energy: -51886.14021 -Cycle: 62450, 20 Adsorbate Molecules, Total Energy: -48549.71256 -Cycle: 62500, 21 Adsorbate Molecules, Total Energy: -54173.92318 -Cycle: 62550, 21 Adsorbate Molecules, Total Energy: -51677.86750 -Cycle: 62600, 22 Adsorbate Molecules, Total Energy: -54416.55699 -Cycle: 62650, 23 Adsorbate Molecules, Total Energy: -59308.75993 -Cycle: 62700, 23 Adsorbate Molecules, Total Energy: -60064.50919 -Cycle: 62750, 21 Adsorbate Molecules, Total Energy: -55005.78354 -Cycle: 62800, 21 Adsorbate Molecules, Total Energy: -54219.16292 -Cycle: 62850, 22 Adsorbate Molecules, Total Energy: -55719.58707 -Cycle: 62900, 19 Adsorbate Molecules, Total Energy: -46189.95233 -Cycle: 62950, 18 Adsorbate Molecules, Total Energy: -43698.74015 -Cycle: 63000, 19 Adsorbate Molecules, Total Energy: -47043.66191 -Cycle: 63050, 18 Adsorbate Molecules, Total Energy: -45286.13057 -Cycle: 63100, 18 Adsorbate Molecules, Total Energy: -42405.65187 -Cycle: 63150, 21 Adsorbate Molecules, Total Energy: -49421.48150 -Cycle: 63200, 20 Adsorbate Molecules, Total Energy: -48562.73983 -Cycle: 63250, 20 Adsorbate Molecules, Total Energy: -49352.15645 -Cycle: 63300, 24 Adsorbate Molecules, Total Energy: -58988.02622 -Cycle: 63350, 26 Adsorbate Molecules, Total Energy: -62203.81294 -Cycle: 63400, 26 Adsorbate Molecules, Total Energy: -63210.30608 -Cycle: 63450, 22 Adsorbate Molecules, Total Energy: -54001.49581 -Cycle: 63500, 19 Adsorbate Molecules, Total Energy: -46655.36759 -Cycle: 63550, 19 Adsorbate Molecules, Total Energy: -47477.48271 -Cycle: 63600, 15 Adsorbate Molecules, Total Energy: -38075.58072 -Cycle: 63650, 15 Adsorbate Molecules, Total Energy: -37802.86226 -Cycle: 63700, 16 Adsorbate Molecules, Total Energy: -39803.09122 -Cycle: 63750, 16 Adsorbate Molecules, Total Energy: -39734.62588 -Cycle: 63800, 16 Adsorbate Molecules, Total Energy: -38998.02673 -Cycle: 63850, 16 Adsorbate Molecules, Total Energy: -40237.97609 -Cycle: 63900, 16 Adsorbate Molecules, Total Energy: -43098.18835 -Cycle: 63950, 16 Adsorbate Molecules, Total Energy: -42310.25653 -Cycle: 64000, 17 Adsorbate Molecules, Total Energy: -44404.92816 -Cycle: 64050, 18 Adsorbate Molecules, Total Energy: -47568.55608 -Cycle: 64100, 19 Adsorbate Molecules, Total Energy: -50135.71555 -Cycle: 64150, 17 Adsorbate Molecules, Total Energy: -45525.39240 -Cycle: 64200, 16 Adsorbate Molecules, Total Energy: -42113.72450 -Cycle: 64250, 19 Adsorbate Molecules, Total Energy: -48657.43549 -Cycle: 64300, 21 Adsorbate Molecules, Total Energy: -53391.32023 -Cycle: 64350, 22 Adsorbate Molecules, Total Energy: -55703.46095 -Cycle: 64400, 22 Adsorbate Molecules, Total Energy: -56492.51173 -Cycle: 64450, 21 Adsorbate Molecules, Total Energy: -53487.89124 -Cycle: 64500, 21 Adsorbate Molecules, Total Energy: -54924.65473 -Cycle: 64550, 19 Adsorbate Molecules, Total Energy: -49600.59906 -Cycle: 64600, 18 Adsorbate Molecules, Total Energy: -46687.13308 -Cycle: 64650, 19 Adsorbate Molecules, Total Energy: -47336.73183 -Cycle: 64700, 18 Adsorbate Molecules, Total Energy: -43982.71869 -Cycle: 64750, 21 Adsorbate Molecules, Total Energy: -52688.22821 -Cycle: 64800, 19 Adsorbate Molecules, Total Energy: -47441.81587 -Cycle: 64850, 17 Adsorbate Molecules, Total Energy: -42159.59566 -Cycle: 64900, 18 Adsorbate Molecules, Total Energy: -42972.19013 -Cycle: 64950, 18 Adsorbate Molecules, Total Energy: -44672.87174 -Cycle: 65000, 18 Adsorbate Molecules, Total Energy: -46397.50028 -Cycle: 65050, 16 Adsorbate Molecules, Total Energy: -40715.52358 -Cycle: 65100, 18 Adsorbate Molecules, Total Energy: -44828.89046 -Cycle: 65150, 21 Adsorbate Molecules, Total Energy: -50089.55317 -Cycle: 65200, 22 Adsorbate Molecules, Total Energy: -52962.27623 -Cycle: 65250, 19 Adsorbate Molecules, Total Energy: -47810.93844 -Cycle: 65300, 20 Adsorbate Molecules, Total Energy: -50054.57636 -Cycle: 65350, 17 Adsorbate Molecules, Total Energy: -43969.16634 -Cycle: 65400, 20 Adsorbate Molecules, Total Energy: -50578.74684 -Cycle: 65450, 21 Adsorbate Molecules, Total Energy: -52366.01180 -Cycle: 65500, 20 Adsorbate Molecules, Total Energy: -49283.84003 -Cycle: 65550, 19 Adsorbate Molecules, Total Energy: -47871.41171 -Cycle: 65600, 16 Adsorbate Molecules, Total Energy: -39758.31449 -Cycle: 65650, 17 Adsorbate Molecules, Total Energy: -41954.40276 -Cycle: 65700, 19 Adsorbate Molecules, Total Energy: -46782.32736 -Cycle: 65750, 20 Adsorbate Molecules, Total Energy: -49706.20449 -Cycle: 65800, 18 Adsorbate Molecules, Total Energy: -45049.97974 -Cycle: 65850, 19 Adsorbate Molecules, Total Energy: -48298.55117 -Cycle: 65900, 21 Adsorbate Molecules, Total Energy: -53586.95474 -Cycle: 65950, 22 Adsorbate Molecules, Total Energy: -55652.08837 -Cycle: 66000, 22 Adsorbate Molecules, Total Energy: -57457.81993 -Cycle: 66050, 23 Adsorbate Molecules, Total Energy: -60789.33753 -Cycle: 66100, 23 Adsorbate Molecules, Total Energy: -59973.77532 -Cycle: 66150, 20 Adsorbate Molecules, Total Energy: -54137.80479 -Cycle: 66200, 22 Adsorbate Molecules, Total Energy: -57548.83616 -Cycle: 66250, 22 Adsorbate Molecules, Total Energy: -58114.86364 -Cycle: 66300, 25 Adsorbate Molecules, Total Energy: -65631.32878 -Cycle: 66350, 25 Adsorbate Molecules, Total Energy: -65045.10370 -Cycle: 66400, 29 Adsorbate Molecules, Total Energy: -75706.43240 -Cycle: 66450, 27 Adsorbate Molecules, Total Energy: -71844.78427 -Cycle: 66500, 25 Adsorbate Molecules, Total Energy: -65944.28841 -Cycle: 66550, 27 Adsorbate Molecules, Total Energy: -67847.91126 -Cycle: 66600, 24 Adsorbate Molecules, Total Energy: -59588.30858 -Cycle: 66650, 21 Adsorbate Molecules, Total Energy: -51585.73265 -Cycle: 66700, 23 Adsorbate Molecules, Total Energy: -55232.79264 -Cycle: 66750, 23 Adsorbate Molecules, Total Energy: -55268.01375 -Cycle: 66800, 20 Adsorbate Molecules, Total Energy: -47952.88954 -Cycle: 66850, 22 Adsorbate Molecules, Total Energy: -51967.94636 -Cycle: 66900, 26 Adsorbate Molecules, Total Energy: -61153.01315 -Cycle: 66950, 25 Adsorbate Molecules, Total Energy: -59241.05946 -Cycle: 67000, 25 Adsorbate Molecules, Total Energy: -60014.08200 -Cycle: 67050, 25 Adsorbate Molecules, Total Energy: -58672.83860 -Cycle: 67100, 25 Adsorbate Molecules, Total Energy: -58930.22296 -Cycle: 67150, 27 Adsorbate Molecules, Total Energy: -67046.39838 -Cycle: 67200, 27 Adsorbate Molecules, Total Energy: -67534.89655 -Cycle: 67250, 26 Adsorbate Molecules, Total Energy: -65757.74341 -Cycle: 67300, 22 Adsorbate Molecules, Total Energy: -55774.53459 -Cycle: 67350, 20 Adsorbate Molecules, Total Energy: -50944.50573 -Cycle: 67400, 19 Adsorbate Molecules, Total Energy: -48543.63591 -Cycle: 67450, 19 Adsorbate Molecules, Total Energy: -47902.52344 -Cycle: 67500, 16 Adsorbate Molecules, Total Energy: -41110.34940 -Cycle: 67550, 16 Adsorbate Molecules, Total Energy: -40854.46786 -Cycle: 67600, 14 Adsorbate Molecules, Total Energy: -37018.90537 -Cycle: 67650, 13 Adsorbate Molecules, Total Energy: -34215.57480 -Cycle: 67700, 15 Adsorbate Molecules, Total Energy: -37862.46976 -Cycle: 67750, 20 Adsorbate Molecules, Total Energy: -49172.82388 -Cycle: 67800, 18 Adsorbate Molecules, Total Energy: -42585.26347 -Cycle: 67850, 18 Adsorbate Molecules, Total Energy: -43625.10025 -Cycle: 67900, 19 Adsorbate Molecules, Total Energy: -46906.96816 -Cycle: 67950, 21 Adsorbate Molecules, Total Energy: -52202.90362 -Cycle: 68000, 22 Adsorbate Molecules, Total Energy: -54332.34079 -Cycle: 68050, 20 Adsorbate Molecules, Total Energy: -47176.53697 -Cycle: 68100, 20 Adsorbate Molecules, Total Energy: -48478.36371 -Cycle: 68150, 18 Adsorbate Molecules, Total Energy: -45550.08769 -Cycle: 68200, 18 Adsorbate Molecules, Total Energy: -44341.78415 -Cycle: 68250, 19 Adsorbate Molecules, Total Energy: -45562.65505 -Cycle: 68300, 18 Adsorbate Molecules, Total Energy: -43898.71933 -Cycle: 68350, 18 Adsorbate Molecules, Total Energy: -41319.05763 -Cycle: 68400, 17 Adsorbate Molecules, Total Energy: -40136.73517 -Cycle: 68450, 16 Adsorbate Molecules, Total Energy: -36736.17262 -Cycle: 68500, 16 Adsorbate Molecules, Total Energy: -37044.77242 -Cycle: 68550, 17 Adsorbate Molecules, Total Energy: -40061.78758 -Cycle: 68600, 17 Adsorbate Molecules, Total Energy: -41462.49142 -Cycle: 68650, 15 Adsorbate Molecules, Total Energy: -37240.22000 -Cycle: 68700, 16 Adsorbate Molecules, Total Energy: -38874.76553 -Cycle: 68750, 16 Adsorbate Molecules, Total Energy: -36908.30301 -Cycle: 68800, 11 Adsorbate Molecules, Total Energy: -25545.86878 -Cycle: 68850, 15 Adsorbate Molecules, Total Energy: -35592.38258 -Cycle: 68900, 19 Adsorbate Molecules, Total Energy: -44567.97663 -Cycle: 68950, 15 Adsorbate Molecules, Total Energy: -33173.77126 -Cycle: 69000, 15 Adsorbate Molecules, Total Energy: -36178.42812 -Cycle: 69050, 15 Adsorbate Molecules, Total Energy: -36432.55908 -Cycle: 69100, 15 Adsorbate Molecules, Total Energy: -34556.84673 -Cycle: 69150, 17 Adsorbate Molecules, Total Energy: -37731.83103 -Cycle: 69200, 18 Adsorbate Molecules, Total Energy: -41235.78973 -Cycle: 69250, 19 Adsorbate Molecules, Total Energy: -43357.96117 -Cycle: 69300, 19 Adsorbate Molecules, Total Energy: -44178.76152 -Cycle: 69350, 20 Adsorbate Molecules, Total Energy: -47874.19637 -Cycle: 69400, 19 Adsorbate Molecules, Total Energy: -45133.39206 -Cycle: 69450, 17 Adsorbate Molecules, Total Energy: -40726.89221 -Cycle: 69500, 15 Adsorbate Molecules, Total Energy: -36469.59864 -Cycle: 69550, 15 Adsorbate Molecules, Total Energy: -36031.63703 -Cycle: 69600, 15 Adsorbate Molecules, Total Energy: -35946.56426 -Cycle: 69650, 15 Adsorbate Molecules, Total Energy: -36772.21259 -Cycle: 69700, 14 Adsorbate Molecules, Total Energy: -35644.51065 -Cycle: 69750, 13 Adsorbate Molecules, Total Energy: -30447.87144 -Cycle: 69800, 13 Adsorbate Molecules, Total Energy: -31590.94999 -Cycle: 69850, 14 Adsorbate Molecules, Total Energy: -34903.15019 -Cycle: 69900, 16 Adsorbate Molecules, Total Energy: -40550.09985 -Cycle: 69950, 14 Adsorbate Molecules, Total Energy: -36502.26261 -Cycle: 70000, 16 Adsorbate Molecules, Total Energy: -40656.29816 -Cycle: 70050, 14 Adsorbate Molecules, Total Energy: -34897.66561 -Cycle: 70100, 12 Adsorbate Molecules, Total Energy: -30515.66082 -Cycle: 70150, 13 Adsorbate Molecules, Total Energy: -33760.84835 -Cycle: 70200, 12 Adsorbate Molecules, Total Energy: -30999.99654 -Cycle: 70250, 14 Adsorbate Molecules, Total Energy: -34916.93864 -Cycle: 70300, 15 Adsorbate Molecules, Total Energy: -37966.22636 -Cycle: 70350, 17 Adsorbate Molecules, Total Energy: -43056.00890 -Cycle: 70400, 16 Adsorbate Molecules, Total Energy: -41094.00668 -Cycle: 70450, 16 Adsorbate Molecules, Total Energy: -40460.42848 -Cycle: 70500, 16 Adsorbate Molecules, Total Energy: -42887.22118 -Cycle: 70550, 17 Adsorbate Molecules, Total Energy: -42804.39907 -Cycle: 70600, 16 Adsorbate Molecules, Total Energy: -38945.52525 -Cycle: 70650, 15 Adsorbate Molecules, Total Energy: -36962.86334 -Cycle: 70700, 17 Adsorbate Molecules, Total Energy: -44405.67974 -Cycle: 70750, 18 Adsorbate Molecules, Total Energy: -45737.83359 -Cycle: 70800, 19 Adsorbate Molecules, Total Energy: -47569.97493 -Cycle: 70850, 18 Adsorbate Molecules, Total Energy: -45639.36264 -Cycle: 70900, 20 Adsorbate Molecules, Total Energy: -49568.76818 -Cycle: 70950, 21 Adsorbate Molecules, Total Energy: -50924.76153 -Cycle: 71000, 20 Adsorbate Molecules, Total Energy: -49849.30611 -Cycle: 71050, 21 Adsorbate Molecules, Total Energy: -52707.33587 -Cycle: 71100, 23 Adsorbate Molecules, Total Energy: -57153.75407 -Cycle: 71150, 22 Adsorbate Molecules, Total Energy: -54987.96901 -Cycle: 71200, 25 Adsorbate Molecules, Total Energy: -62313.65836 -Cycle: 71250, 25 Adsorbate Molecules, Total Energy: -62171.24130 -Cycle: 71300, 23 Adsorbate Molecules, Total Energy: -58064.92830 -Cycle: 71350, 22 Adsorbate Molecules, Total Energy: -55125.69732 -Cycle: 71400, 20 Adsorbate Molecules, Total Energy: -51052.59732 -Cycle: 71450, 22 Adsorbate Molecules, Total Energy: -55733.65447 -Cycle: 71500, 24 Adsorbate Molecules, Total Energy: -63216.55783 -Cycle: 71550, 28 Adsorbate Molecules, Total Energy: -72181.53998 -Cycle: 71600, 24 Adsorbate Molecules, Total Energy: -61023.62851 -Cycle: 71650, 25 Adsorbate Molecules, Total Energy: -60548.81791 -Cycle: 71700, 24 Adsorbate Molecules, Total Energy: -58340.51312 -Cycle: 71750, 20 Adsorbate Molecules, Total Energy: -49196.72872 -Cycle: 71800, 21 Adsorbate Molecules, Total Energy: -52838.51623 -Cycle: 71850, 20 Adsorbate Molecules, Total Energy: -50988.00359 -Cycle: 71900, 21 Adsorbate Molecules, Total Energy: -52771.10503 -Cycle: 71950, 21 Adsorbate Molecules, Total Energy: -54895.16248 -Cycle: 72000, 20 Adsorbate Molecules, Total Energy: -52667.56759 -Cycle: 72050, 19 Adsorbate Molecules, Total Energy: -50997.65209 -Cycle: 72100, 24 Adsorbate Molecules, Total Energy: -63795.95429 -Cycle: 72150, 23 Adsorbate Molecules, Total Energy: -61933.85282 -Cycle: 72200, 19 Adsorbate Molecules, Total Energy: -51293.15079 -Cycle: 72250, 17 Adsorbate Molecules, Total Energy: -47537.42753 -Cycle: 72300, 17 Adsorbate Molecules, Total Energy: -48026.71199 -Cycle: 72350, 17 Adsorbate Molecules, Total Energy: -48050.46920 -Cycle: 72400, 19 Adsorbate Molecules, Total Energy: -53476.98809 -Cycle: 72450, 18 Adsorbate Molecules, Total Energy: -50485.26167 -Cycle: 72500, 22 Adsorbate Molecules, Total Energy: -59117.19183 -Cycle: 72550, 20 Adsorbate Molecules, Total Energy: -52877.21013 -Cycle: 72600, 21 Adsorbate Molecules, Total Energy: -55992.37770 -Cycle: 72650, 23 Adsorbate Molecules, Total Energy: -61066.61738 -Cycle: 72700, 20 Adsorbate Molecules, Total Energy: -53603.45504 -Cycle: 72750, 23 Adsorbate Molecules, Total Energy: -60822.47429 -Cycle: 72800, 21 Adsorbate Molecules, Total Energy: -55580.15978 -Cycle: 72850, 22 Adsorbate Molecules, Total Energy: -56127.94277 -Cycle: 72900, 22 Adsorbate Molecules, Total Energy: -55484.83196 -Cycle: 72950, 20 Adsorbate Molecules, Total Energy: -50432.90208 -Cycle: 73000, 21 Adsorbate Molecules, Total Energy: -52660.32681 -Cycle: 73050, 20 Adsorbate Molecules, Total Energy: -51628.91624 -Cycle: 73100, 23 Adsorbate Molecules, Total Energy: -58349.34024 -Cycle: 73150, 20 Adsorbate Molecules, Total Energy: -51731.99278 -Cycle: 73200, 22 Adsorbate Molecules, Total Energy: -54259.47895 -Cycle: 73250, 21 Adsorbate Molecules, Total Energy: -52998.51693 -Cycle: 73300, 22 Adsorbate Molecules, Total Energy: -54873.13148 -Cycle: 73350, 20 Adsorbate Molecules, Total Energy: -50666.20356 -Cycle: 73400, 22 Adsorbate Molecules, Total Energy: -55539.90811 -Cycle: 73450, 22 Adsorbate Molecules, Total Energy: -58297.88620 -Cycle: 73500, 22 Adsorbate Molecules, Total Energy: -58031.18874 -Cycle: 73550, 23 Adsorbate Molecules, Total Energy: -59611.91726 -Cycle: 73600, 22 Adsorbate Molecules, Total Energy: -56441.16960 -Cycle: 73650, 21 Adsorbate Molecules, Total Energy: -55984.34964 -Cycle: 73700, 20 Adsorbate Molecules, Total Energy: -53901.36292 -Cycle: 73750, 21 Adsorbate Molecules, Total Energy: -55516.22180 -Cycle: 73800, 24 Adsorbate Molecules, Total Energy: -62973.04379 -Cycle: 73850, 26 Adsorbate Molecules, Total Energy: -66719.91572 -Cycle: 73900, 26 Adsorbate Molecules, Total Energy: -66852.98606 -Cycle: 73950, 27 Adsorbate Molecules, Total Energy: -69913.24468 -Cycle: 74000, 31 Adsorbate Molecules, Total Energy: -79915.88364 -Cycle: 74050, 29 Adsorbate Molecules, Total Energy: -73914.63149 -Cycle: 74100, 30 Adsorbate Molecules, Total Energy: -76737.45212 -Cycle: 74150, 31 Adsorbate Molecules, Total Energy: -79376.30066 -Cycle: 74200, 30 Adsorbate Molecules, Total Energy: -77489.94230 -Cycle: 74250, 28 Adsorbate Molecules, Total Energy: -72212.48856 -Cycle: 74300, 25 Adsorbate Molecules, Total Energy: -65694.50425 -Cycle: 74350, 28 Adsorbate Molecules, Total Energy: -70897.71636 -Cycle: 74400, 25 Adsorbate Molecules, Total Energy: -64481.52472 -Cycle: 74450, 23 Adsorbate Molecules, Total Energy: -59570.94559 -Cycle: 74500, 22 Adsorbate Molecules, Total Energy: -55997.01110 -Cycle: 74550, 21 Adsorbate Molecules, Total Energy: -53823.34840 -Cycle: 74600, 21 Adsorbate Molecules, Total Energy: -52334.86838 -Cycle: 74650, 22 Adsorbate Molecules, Total Energy: -56522.92898 -Cycle: 74700, 21 Adsorbate Molecules, Total Energy: -54038.17951 -Cycle: 74750, 19 Adsorbate Molecules, Total Energy: -48021.18974 -Cycle: 74800, 19 Adsorbate Molecules, Total Energy: -45928.36836 -Cycle: 74850, 19 Adsorbate Molecules, Total Energy: -44260.99642 -Cycle: 74900, 17 Adsorbate Molecules, Total Energy: -43492.06780 -Cycle: 74950, 19 Adsorbate Molecules, Total Energy: -47889.56818 -Cycle: 75000, 18 Adsorbate Molecules, Total Energy: -44771.17453 -Cycle: 75050, 17 Adsorbate Molecules, Total Energy: -42564.47530 -Cycle: 75100, 18 Adsorbate Molecules, Total Energy: -45828.61142 -Cycle: 75150, 17 Adsorbate Molecules, Total Energy: -43653.67981 -Cycle: 75200, 18 Adsorbate Molecules, Total Energy: -44982.64757 -Cycle: 75250, 20 Adsorbate Molecules, Total Energy: -49859.33425 -Cycle: 75300, 21 Adsorbate Molecules, Total Energy: -52422.08064 -Cycle: 75350, 20 Adsorbate Molecules, Total Energy: -49810.87031 -Cycle: 75400, 18 Adsorbate Molecules, Total Energy: -45728.97887 -Cycle: 75450, 19 Adsorbate Molecules, Total Energy: -47667.85606 -Cycle: 75500, 19 Adsorbate Molecules, Total Energy: -48680.59173 -Cycle: 75550, 22 Adsorbate Molecules, Total Energy: -56476.82456 -Cycle: 75600, 21 Adsorbate Molecules, Total Energy: -54061.21917 -Cycle: 75650, 21 Adsorbate Molecules, Total Energy: -53312.71935 -Cycle: 75700, 25 Adsorbate Molecules, Total Energy: -62049.20926 -Cycle: 75750, 25 Adsorbate Molecules, Total Energy: -64040.33201 -Cycle: 75800, 22 Adsorbate Molecules, Total Energy: -57169.18065 -Cycle: 75850, 20 Adsorbate Molecules, Total Energy: -52409.83239 -Cycle: 75900, 20 Adsorbate Molecules, Total Energy: -52666.20431 -Cycle: 75950, 20 Adsorbate Molecules, Total Energy: -52016.90401 -Cycle: 76000, 19 Adsorbate Molecules, Total Energy: -50041.22103 -Cycle: 76050, 23 Adsorbate Molecules, Total Energy: -57766.41425 -Cycle: 76100, 23 Adsorbate Molecules, Total Energy: -56627.90639 -Cycle: 76150, 19 Adsorbate Molecules, Total Energy: -46834.12554 -Cycle: 76200, 19 Adsorbate Molecules, Total Energy: -47596.15760 -Cycle: 76250, 19 Adsorbate Molecules, Total Energy: -47396.41592 -Cycle: 76300, 18 Adsorbate Molecules, Total Energy: -43695.72525 -Cycle: 76350, 19 Adsorbate Molecules, Total Energy: -47961.99537 -Cycle: 76400, 17 Adsorbate Molecules, Total Energy: -42897.49849 -Cycle: 76450, 18 Adsorbate Molecules, Total Energy: -44561.07082 -Cycle: 76500, 22 Adsorbate Molecules, Total Energy: -53802.13863 -Cycle: 76550, 18 Adsorbate Molecules, Total Energy: -44592.98487 -Cycle: 76600, 18 Adsorbate Molecules, Total Energy: -42304.31186 -Cycle: 76650, 17 Adsorbate Molecules, Total Energy: -41063.60460 -Cycle: 76700, 16 Adsorbate Molecules, Total Energy: -39498.38245 -Cycle: 76750, 14 Adsorbate Molecules, Total Energy: -36112.91337 -Cycle: 76800, 14 Adsorbate Molecules, Total Energy: -36853.65417 -Cycle: 76850, 13 Adsorbate Molecules, Total Energy: -35713.71340 -Cycle: 76900, 13 Adsorbate Molecules, Total Energy: -35440.52053 -Cycle: 76950, 11 Adsorbate Molecules, Total Energy: -30467.75411 -Cycle: 77000, 11 Adsorbate Molecules, Total Energy: -30147.39837 -Cycle: 77050, 13 Adsorbate Molecules, Total Energy: -33546.71958 -Cycle: 77100, 13 Adsorbate Molecules, Total Energy: -33981.35538 -Cycle: 77150, 16 Adsorbate Molecules, Total Energy: -41141.86963 -Cycle: 77200, 16 Adsorbate Molecules, Total Energy: -40997.10354 -Cycle: 77250, 17 Adsorbate Molecules, Total Energy: -43180.39074 -Cycle: 77300, 18 Adsorbate Molecules, Total Energy: -44796.91809 -Cycle: 77350, 17 Adsorbate Molecules, Total Energy: -41656.56378 -Cycle: 77400, 19 Adsorbate Molecules, Total Energy: -46288.63135 -Cycle: 77450, 22 Adsorbate Molecules, Total Energy: -53598.55989 -Cycle: 77500, 22 Adsorbate Molecules, Total Energy: -53108.39958 -Cycle: 77550, 22 Adsorbate Molecules, Total Energy: -53500.75758 -Cycle: 77600, 22 Adsorbate Molecules, Total Energy: -53583.22243 -Cycle: 77650, 19 Adsorbate Molecules, Total Energy: -46712.06154 -Cycle: 77700, 21 Adsorbate Molecules, Total Energy: -49815.66592 -Cycle: 77750, 21 Adsorbate Molecules, Total Energy: -49560.26401 -Cycle: 77800, 21 Adsorbate Molecules, Total Energy: -50408.61840 -Cycle: 77850, 22 Adsorbate Molecules, Total Energy: -54732.35781 -Cycle: 77900, 21 Adsorbate Molecules, Total Energy: -52214.60773 -Cycle: 77950, 20 Adsorbate Molecules, Total Energy: -50041.37958 -Cycle: 78000, 20 Adsorbate Molecules, Total Energy: -49617.65596 -Cycle: 78050, 19 Adsorbate Molecules, Total Energy: -45892.73374 -Cycle: 78100, 18 Adsorbate Molecules, Total Energy: -44496.21184 -Cycle: 78150, 17 Adsorbate Molecules, Total Energy: -43457.97797 -Cycle: 78200, 19 Adsorbate Molecules, Total Energy: -46311.61201 -Cycle: 78250, 18 Adsorbate Molecules, Total Energy: -43467.56213 -Cycle: 78300, 19 Adsorbate Molecules, Total Energy: -47043.56355 -Cycle: 78350, 21 Adsorbate Molecules, Total Energy: -52250.88045 -Cycle: 78400, 20 Adsorbate Molecules, Total Energy: -46983.27330 -Cycle: 78450, 19 Adsorbate Molecules, Total Energy: -45042.83397 -Cycle: 78500, 21 Adsorbate Molecules, Total Energy: -52229.74142 -Cycle: 78550, 17 Adsorbate Molecules, Total Energy: -42708.66928 -Cycle: 78600, 14 Adsorbate Molecules, Total Energy: -35790.15208 -Cycle: 78650, 14 Adsorbate Molecules, Total Energy: -35551.58814 -Cycle: 78700, 17 Adsorbate Molecules, Total Energy: -43038.29896 -Cycle: 78750, 18 Adsorbate Molecules, Total Energy: -46508.43157 -Cycle: 78800, 19 Adsorbate Molecules, Total Energy: -47331.20370 -Cycle: 78850, 17 Adsorbate Molecules, Total Energy: -41616.56705 -Cycle: 78900, 14 Adsorbate Molecules, Total Energy: -34712.81427 -Cycle: 78950, 15 Adsorbate Molecules, Total Energy: -37394.95638 -Cycle: 79000, 16 Adsorbate Molecules, Total Energy: -39198.96051 -Cycle: 79050, 18 Adsorbate Molecules, Total Energy: -44301.36897 -Cycle: 79100, 16 Adsorbate Molecules, Total Energy: -39094.39253 -Cycle: 79150, 16 Adsorbate Molecules, Total Energy: -40501.02432 -Cycle: 79200, 16 Adsorbate Molecules, Total Energy: -40022.43410 -Cycle: 79250, 16 Adsorbate Molecules, Total Energy: -39889.84680 -Cycle: 79300, 15 Adsorbate Molecules, Total Energy: -37279.18976 -Cycle: 79350, 16 Adsorbate Molecules, Total Energy: -38359.85281 -Cycle: 79400, 15 Adsorbate Molecules, Total Energy: -34871.28336 -Cycle: 79450, 10 Adsorbate Molecules, Total Energy: -25060.35933 -Cycle: 79500, 10 Adsorbate Molecules, Total Energy: -24934.39798 -Cycle: 79550, 14 Adsorbate Molecules, Total Energy: -33835.84452 -Cycle: 79600, 14 Adsorbate Molecules, Total Energy: -33459.26782 -Cycle: 79650, 18 Adsorbate Molecules, Total Energy: -43443.81884 -Cycle: 79700, 16 Adsorbate Molecules, Total Energy: -39382.35268 -Cycle: 79750, 17 Adsorbate Molecules, Total Energy: -40457.25325 -Cycle: 79800, 16 Adsorbate Molecules, Total Energy: -38186.59939 -Cycle: 79850, 18 Adsorbate Molecules, Total Energy: -43028.93791 -Cycle: 79900, 17 Adsorbate Molecules, Total Energy: -43553.43243 -Cycle: 79950, 16 Adsorbate Molecules, Total Energy: -40572.41528 -Cycle: 80000, 20 Adsorbate Molecules, Total Energy: -50513.34181 -Cycle: 80050, 21 Adsorbate Molecules, Total Energy: -51864.81633 -Cycle: 80100, 24 Adsorbate Molecules, Total Energy: -59648.95965 -Cycle: 80150, 22 Adsorbate Molecules, Total Energy: -57277.35219 -Cycle: 80200, 23 Adsorbate Molecules, Total Energy: -59462.36623 -Cycle: 80250, 27 Adsorbate Molecules, Total Energy: -67159.02200 -Cycle: 80300, 29 Adsorbate Molecules, Total Energy: -71805.64943 -Cycle: 80350, 25 Adsorbate Molecules, Total Energy: -63670.84138 -Cycle: 80400, 28 Adsorbate Molecules, Total Energy: -69571.98980 -Cycle: 80450, 28 Adsorbate Molecules, Total Energy: -68634.22683 -Cycle: 80500, 25 Adsorbate Molecules, Total Energy: -62900.66896 -Cycle: 80550, 27 Adsorbate Molecules, Total Energy: -66982.64052 -Cycle: 80600, 28 Adsorbate Molecules, Total Energy: -69844.02777 -Cycle: 80650, 27 Adsorbate Molecules, Total Energy: -67290.12885 -Cycle: 80700, 26 Adsorbate Molecules, Total Energy: -66393.17633 -Cycle: 80750, 26 Adsorbate Molecules, Total Energy: -66186.87273 -Cycle: 80800, 25 Adsorbate Molecules, Total Energy: -63822.81976 -Cycle: 80850, 24 Adsorbate Molecules, Total Energy: -61084.62521 -Cycle: 80900, 25 Adsorbate Molecules, Total Energy: -62420.38573 -Cycle: 80950, 25 Adsorbate Molecules, Total Energy: -63678.45663 -Cycle: 81000, 25 Adsorbate Molecules, Total Energy: -63106.48749 -Cycle: 81050, 24 Adsorbate Molecules, Total Energy: -61595.49665 -Cycle: 81100, 23 Adsorbate Molecules, Total Energy: -56014.64423 -Cycle: 81150, 24 Adsorbate Molecules, Total Energy: -58779.40938 -Cycle: 81200, 20 Adsorbate Molecules, Total Energy: -51159.30049 -Cycle: 81250, 22 Adsorbate Molecules, Total Energy: -57190.57686 -Cycle: 81300, 21 Adsorbate Molecules, Total Energy: -55317.56757 -Cycle: 81350, 23 Adsorbate Molecules, Total Energy: -57951.32498 -Cycle: 81400, 22 Adsorbate Molecules, Total Energy: -56030.84940 -Cycle: 81450, 24 Adsorbate Molecules, Total Energy: -60666.20043 -Cycle: 81500, 22 Adsorbate Molecules, Total Energy: -56964.55182 -Cycle: 81550, 21 Adsorbate Molecules, Total Energy: -54209.99217 -Cycle: 81600, 20 Adsorbate Molecules, Total Energy: -51521.75236 -Cycle: 81650, 23 Adsorbate Molecules, Total Energy: -57056.85263 -Cycle: 81700, 26 Adsorbate Molecules, Total Energy: -62094.25188 -Cycle: 81750, 23 Adsorbate Molecules, Total Energy: -55384.97183 -Cycle: 81800, 22 Adsorbate Molecules, Total Energy: -53554.34483 -Cycle: 81850, 20 Adsorbate Molecules, Total Energy: -48273.87879 -Cycle: 81900, 19 Adsorbate Molecules, Total Energy: -45695.56158 -Cycle: 81950, 17 Adsorbate Molecules, Total Energy: -41381.08830 -Cycle: 82000, 17 Adsorbate Molecules, Total Energy: -41175.33389 -Cycle: 82050, 17 Adsorbate Molecules, Total Energy: -41751.87300 -Cycle: 82100, 18 Adsorbate Molecules, Total Energy: -44141.78201 -Cycle: 82150, 20 Adsorbate Molecules, Total Energy: -48244.89412 -Cycle: 82200, 18 Adsorbate Molecules, Total Energy: -43328.19892 -Cycle: 82250, 21 Adsorbate Molecules, Total Energy: -50652.96261 -Cycle: 82300, 21 Adsorbate Molecules, Total Energy: -48476.85669 -Cycle: 82350, 22 Adsorbate Molecules, Total Energy: -50785.03230 -Cycle: 82400, 18 Adsorbate Molecules, Total Energy: -43173.14947 -Cycle: 82450, 18 Adsorbate Molecules, Total Energy: -41127.28325 -Cycle: 82500, 21 Adsorbate Molecules, Total Energy: -46952.39734 -Cycle: 82550, 20 Adsorbate Molecules, Total Energy: -48721.26624 -Cycle: 82600, 23 Adsorbate Molecules, Total Energy: -56553.39088 -Cycle: 82650, 24 Adsorbate Molecules, Total Energy: -60136.12775 -Cycle: 82700, 20 Adsorbate Molecules, Total Energy: -52158.66919 -Cycle: 82750, 21 Adsorbate Molecules, Total Energy: -54344.65478 -Cycle: 82800, 21 Adsorbate Molecules, Total Energy: -54667.73327 -Cycle: 82850, 21 Adsorbate Molecules, Total Energy: -54374.83537 -Cycle: 82900, 21 Adsorbate Molecules, Total Energy: -54373.93056 -Cycle: 82950, 20 Adsorbate Molecules, Total Energy: -52016.71381 -Cycle: 83000, 20 Adsorbate Molecules, Total Energy: -53325.59195 -Cycle: 83050, 22 Adsorbate Molecules, Total Energy: -57901.69444 -Cycle: 83100, 24 Adsorbate Molecules, Total Energy: -61527.00392 -Cycle: 83150, 22 Adsorbate Molecules, Total Energy: -58070.65813 -Cycle: 83200, 23 Adsorbate Molecules, Total Energy: -59806.11050 -Cycle: 83250, 22 Adsorbate Molecules, Total Energy: -57592.79518 -Cycle: 83300, 25 Adsorbate Molecules, Total Energy: -64946.64393 -Cycle: 83350, 25 Adsorbate Molecules, Total Energy: -64558.49592 -Cycle: 83400, 23 Adsorbate Molecules, Total Energy: -60000.31811 -Cycle: 83450, 20 Adsorbate Molecules, Total Energy: -52807.20228 -Cycle: 83500, 19 Adsorbate Molecules, Total Energy: -50978.73409 -Cycle: 83550, 18 Adsorbate Molecules, Total Energy: -46820.70107 -Cycle: 83600, 22 Adsorbate Molecules, Total Energy: -56079.77248 -Cycle: 83650, 24 Adsorbate Molecules, Total Energy: -59974.34022 -Cycle: 83700, 25 Adsorbate Molecules, Total Energy: -61526.32505 -Cycle: 83750, 24 Adsorbate Molecules, Total Energy: -60460.78026 -Cycle: 83800, 23 Adsorbate Molecules, Total Energy: -57424.91122 -Cycle: 83850, 23 Adsorbate Molecules, Total Energy: -56136.48405 -Cycle: 83900, 21 Adsorbate Molecules, Total Energy: -54080.99235 -Cycle: 83950, 21 Adsorbate Molecules, Total Energy: -52790.57531 -Cycle: 84000, 18 Adsorbate Molecules, Total Energy: -44575.90954 -Cycle: 84050, 21 Adsorbate Molecules, Total Energy: -51964.56344 -Cycle: 84100, 22 Adsorbate Molecules, Total Energy: -53652.99515 -Cycle: 84150, 21 Adsorbate Molecules, Total Energy: -54350.86145 -Cycle: 84200, 22 Adsorbate Molecules, Total Energy: -56232.03629 -Cycle: 84250, 21 Adsorbate Molecules, Total Energy: -52976.31037 -Cycle: 84300, 21 Adsorbate Molecules, Total Energy: -53035.57199 -Cycle: 84350, 23 Adsorbate Molecules, Total Energy: -57753.24128 -Cycle: 84400, 23 Adsorbate Molecules, Total Energy: -59227.42462 -Cycle: 84450, 19 Adsorbate Molecules, Total Energy: -50402.29131 -Cycle: 84500, 20 Adsorbate Molecules, Total Energy: -50779.06469 -Cycle: 84550, 20 Adsorbate Molecules, Total Energy: -51143.75745 -Cycle: 84600, 18 Adsorbate Molecules, Total Energy: -44944.65528 -Cycle: 84650, 17 Adsorbate Molecules, Total Energy: -42748.86723 -Cycle: 84700, 17 Adsorbate Molecules, Total Energy: -44341.23857 -Cycle: 84750, 20 Adsorbate Molecules, Total Energy: -51414.90392 -Cycle: 84800, 17 Adsorbate Molecules, Total Energy: -43960.69012 -Cycle: 84850, 20 Adsorbate Molecules, Total Energy: -51792.58345 -Cycle: 84900, 20 Adsorbate Molecules, Total Energy: -52489.10078 -Cycle: 84950, 20 Adsorbate Molecules, Total Energy: -53021.16372 -Cycle: 85000, 23 Adsorbate Molecules, Total Energy: -58751.81899 -Cycle: 85050, 20 Adsorbate Molecules, Total Energy: -51814.86409 -Cycle: 85100, 19 Adsorbate Molecules, Total Energy: -48893.41830 -Cycle: 85150, 21 Adsorbate Molecules, Total Energy: -53980.11835 -Cycle: 85200, 21 Adsorbate Molecules, Total Energy: -53633.99430 -Cycle: 85250, 22 Adsorbate Molecules, Total Energy: -55882.75905 -Cycle: 85300, 18 Adsorbate Molecules, Total Energy: -49379.81561 -Cycle: 85350, 20 Adsorbate Molecules, Total Energy: -54095.40593 -Cycle: 85400, 22 Adsorbate Molecules, Total Energy: -58194.44187 -Cycle: 85450, 21 Adsorbate Molecules, Total Energy: -55687.33391 -Cycle: 85500, 19 Adsorbate Molecules, Total Energy: -50613.19900 -Cycle: 85550, 20 Adsorbate Molecules, Total Energy: -51089.52027 -Cycle: 85600, 18 Adsorbate Molecules, Total Energy: -47519.05543 -Cycle: 85650, 19 Adsorbate Molecules, Total Energy: -47807.28726 -Cycle: 85700, 19 Adsorbate Molecules, Total Energy: -46576.50864 -Cycle: 85750, 21 Adsorbate Molecules, Total Energy: -51333.07952 -Cycle: 85800, 23 Adsorbate Molecules, Total Energy: -55905.09314 -Cycle: 85850, 27 Adsorbate Molecules, Total Energy: -66052.77074 -Cycle: 85900, 27 Adsorbate Molecules, Total Energy: -66698.99198 -Cycle: 85950, 27 Adsorbate Molecules, Total Energy: -65993.59930 -Cycle: 86000, 27 Adsorbate Molecules, Total Energy: -66686.10993 -Cycle: 86050, 25 Adsorbate Molecules, Total Energy: -60878.14855 -Cycle: 86100, 23 Adsorbate Molecules, Total Energy: -57990.27365 -Cycle: 86150, 23 Adsorbate Molecules, Total Energy: -56738.62719 -Cycle: 86200, 24 Adsorbate Molecules, Total Energy: -57795.93205 -Cycle: 86250, 24 Adsorbate Molecules, Total Energy: -57187.55842 -Cycle: 86300, 22 Adsorbate Molecules, Total Energy: -54851.67227 -Cycle: 86350, 22 Adsorbate Molecules, Total Energy: -55881.30751 -Cycle: 86400, 17 Adsorbate Molecules, Total Energy: -42329.07582 -Cycle: 86450, 19 Adsorbate Molecules, Total Energy: -46556.99744 -Cycle: 86500, 18 Adsorbate Molecules, Total Energy: -44194.23408 -Cycle: 86550, 12 Adsorbate Molecules, Total Energy: -30523.59358 -Cycle: 86600, 15 Adsorbate Molecules, Total Energy: -36465.80794 -Cycle: 86650, 16 Adsorbate Molecules, Total Energy: -39915.10069 -Cycle: 86700, 17 Adsorbate Molecules, Total Energy: -41746.44423 -Cycle: 86750, 16 Adsorbate Molecules, Total Energy: -40318.68639 -Cycle: 86800, 15 Adsorbate Molecules, Total Energy: -36614.96058 -Cycle: 86850, 15 Adsorbate Molecules, Total Energy: -37159.82553 -Cycle: 86900, 14 Adsorbate Molecules, Total Energy: -35625.44519 -Cycle: 86950, 17 Adsorbate Molecules, Total Energy: -43759.40850 -Cycle: 87000, 18 Adsorbate Molecules, Total Energy: -46306.55675 -Cycle: 87050, 16 Adsorbate Molecules, Total Energy: -41643.96367 -Cycle: 87100, 16 Adsorbate Molecules, Total Energy: -40136.23166 -Cycle: 87150, 16 Adsorbate Molecules, Total Energy: -40129.63928 -Cycle: 87200, 18 Adsorbate Molecules, Total Energy: -45299.48146 -Cycle: 87250, 20 Adsorbate Molecules, Total Energy: -50058.99599 -Cycle: 87300, 17 Adsorbate Molecules, Total Energy: -43395.52902 -Cycle: 87350, 16 Adsorbate Molecules, Total Energy: -40555.96686 -Cycle: 87400, 20 Adsorbate Molecules, Total Energy: -50770.16409 -Cycle: 87450, 20 Adsorbate Molecules, Total Energy: -49979.37153 -Cycle: 87500, 19 Adsorbate Molecules, Total Energy: -48619.92984 -Cycle: 87550, 19 Adsorbate Molecules, Total Energy: -50068.25200 -Cycle: 87600, 19 Adsorbate Molecules, Total Energy: -48045.78400 -Cycle: 87650, 19 Adsorbate Molecules, Total Energy: -48405.60176 -Cycle: 87700, 21 Adsorbate Molecules, Total Energy: -52022.57535 -Cycle: 87750, 20 Adsorbate Molecules, Total Energy: -48164.79721 -Cycle: 87800, 16 Adsorbate Molecules, Total Energy: -40161.33057 -Cycle: 87850, 20 Adsorbate Molecules, Total Energy: -50883.90908 -Cycle: 87900, 21 Adsorbate Molecules, Total Energy: -52876.27234 -Cycle: 87950, 19 Adsorbate Molecules, Total Energy: -47011.13125 -Cycle: 88000, 19 Adsorbate Molecules, Total Energy: -46776.71720 -Cycle: 88050, 20 Adsorbate Molecules, Total Energy: -50927.01184 -Cycle: 88100, 20 Adsorbate Molecules, Total Energy: -50446.57908 -Cycle: 88150, 21 Adsorbate Molecules, Total Energy: -51310.09763 -Cycle: 88200, 20 Adsorbate Molecules, Total Energy: -49023.17099 -Cycle: 88250, 17 Adsorbate Molecules, Total Energy: -43095.81443 -Cycle: 88300, 15 Adsorbate Molecules, Total Energy: -37691.69452 -Cycle: 88350, 16 Adsorbate Molecules, Total Energy: -39623.18206 -Cycle: 88400, 19 Adsorbate Molecules, Total Energy: -47484.50381 -Cycle: 88450, 18 Adsorbate Molecules, Total Energy: -44514.83801 -Cycle: 88500, 19 Adsorbate Molecules, Total Energy: -47569.99600 -Cycle: 88550, 21 Adsorbate Molecules, Total Energy: -51130.68894 -Cycle: 88600, 20 Adsorbate Molecules, Total Energy: -48926.90029 -Cycle: 88650, 22 Adsorbate Molecules, Total Energy: -53387.65627 -Cycle: 88700, 25 Adsorbate Molecules, Total Energy: -58978.48805 -Cycle: 88750, 23 Adsorbate Molecules, Total Energy: -54816.95580 -Cycle: 88800, 23 Adsorbate Molecules, Total Energy: -54781.88519 -Cycle: 88850, 16 Adsorbate Molecules, Total Energy: -39662.60781 -Cycle: 88900, 15 Adsorbate Molecules, Total Energy: -35906.91424 -Cycle: 88950, 16 Adsorbate Molecules, Total Energy: -39862.47964 -Cycle: 89000, 16 Adsorbate Molecules, Total Energy: -40330.11030 -Cycle: 89050, 15 Adsorbate Molecules, Total Energy: -37635.16609 -Cycle: 89100, 14 Adsorbate Molecules, Total Energy: -35965.98433 -Cycle: 89150, 16 Adsorbate Molecules, Total Energy: -40713.68578 -Cycle: 89200, 19 Adsorbate Molecules, Total Energy: -47436.32258 -Cycle: 89250, 19 Adsorbate Molecules, Total Energy: -48510.95216 -Cycle: 89300, 20 Adsorbate Molecules, Total Energy: -50572.28925 -Cycle: 89350, 21 Adsorbate Molecules, Total Energy: -53551.40437 -Cycle: 89400, 21 Adsorbate Molecules, Total Energy: -52750.88151 -Cycle: 89450, 23 Adsorbate Molecules, Total Energy: -56715.07465 -Cycle: 89500, 23 Adsorbate Molecules, Total Energy: -57070.96032 -Cycle: 89550, 24 Adsorbate Molecules, Total Energy: -55894.79390 -Cycle: 89600, 25 Adsorbate Molecules, Total Energy: -58371.17657 -Cycle: 89650, 22 Adsorbate Molecules, Total Energy: -49599.45273 -Cycle: 89700, 22 Adsorbate Molecules, Total Energy: -51267.01965 -Cycle: 89750, 18 Adsorbate Molecules, Total Energy: -42028.31116 -Cycle: 89800, 19 Adsorbate Molecules, Total Energy: -46481.65394 -Cycle: 89850, 19 Adsorbate Molecules, Total Energy: -46878.63071 -Cycle: 89900, 15 Adsorbate Molecules, Total Energy: -37959.17484 -Cycle: 89950, 15 Adsorbate Molecules, Total Energy: -37958.37508 -Cycle: 90000, 15 Adsorbate Molecules, Total Energy: -36592.10530 -Cycle: 90050, 13 Adsorbate Molecules, Total Energy: -33987.01639 -Cycle: 90100, 14 Adsorbate Molecules, Total Energy: -36407.03320 -Cycle: 90150, 14 Adsorbate Molecules, Total Energy: -36970.22123 -Cycle: 90200, 16 Adsorbate Molecules, Total Energy: -42042.91279 -Cycle: 90250, 18 Adsorbate Molecules, Total Energy: -45861.54072 -Cycle: 90300, 17 Adsorbate Molecules, Total Energy: -42713.98038 -Cycle: 90350, 18 Adsorbate Molecules, Total Energy: -45254.44562 -Cycle: 90400, 19 Adsorbate Molecules, Total Energy: -46671.71902 -Cycle: 90450, 18 Adsorbate Molecules, Total Energy: -43881.14575 -Cycle: 90500, 18 Adsorbate Molecules, Total Energy: -44175.99758 -Cycle: 90550, 22 Adsorbate Molecules, Total Energy: -55204.91946 -Cycle: 90600, 20 Adsorbate Molecules, Total Energy: -51135.64395 -Cycle: 90650, 18 Adsorbate Molecules, Total Energy: -47262.56947 -Cycle: 90700, 21 Adsorbate Molecules, Total Energy: -53463.90098 -Cycle: 90750, 19 Adsorbate Molecules, Total Energy: -48700.29807 -Cycle: 90800, 15 Adsorbate Molecules, Total Energy: -37816.14052 -Cycle: 90850, 17 Adsorbate Molecules, Total Energy: -42999.23816 -Cycle: 90900, 18 Adsorbate Molecules, Total Energy: -44050.22303 -Cycle: 90950, 19 Adsorbate Molecules, Total Energy: -46453.75429 -Cycle: 91000, 17 Adsorbate Molecules, Total Energy: -41583.87896 -Cycle: 91050, 19 Adsorbate Molecules, Total Energy: -45026.52860 -Cycle: 91100, 20 Adsorbate Molecules, Total Energy: -46438.54395 -Cycle: 91150, 19 Adsorbate Molecules, Total Energy: -43934.73500 -Cycle: 91200, 18 Adsorbate Molecules, Total Energy: -42676.69015 -Cycle: 91250, 17 Adsorbate Molecules, Total Energy: -41579.23379 -Cycle: 91300, 19 Adsorbate Molecules, Total Energy: -47266.95244 -Cycle: 91350, 18 Adsorbate Molecules, Total Energy: -44665.52395 -Cycle: 91400, 18 Adsorbate Molecules, Total Energy: -46044.52725 -Cycle: 91450, 17 Adsorbate Molecules, Total Energy: -43471.96232 -Cycle: 91500, 18 Adsorbate Molecules, Total Energy: -45145.63805 -Cycle: 91550, 19 Adsorbate Molecules, Total Energy: -48033.70921 -Cycle: 91600, 19 Adsorbate Molecules, Total Energy: -46845.96403 -Cycle: 91650, 21 Adsorbate Molecules, Total Energy: -49770.35877 -Cycle: 91700, 25 Adsorbate Molecules, Total Energy: -58341.59716 -Cycle: 91750, 23 Adsorbate Molecules, Total Energy: -55918.05804 -Cycle: 91800, 20 Adsorbate Molecules, Total Energy: -48776.08720 -Cycle: 91850, 22 Adsorbate Molecules, Total Energy: -53809.83706 -Cycle: 91900, 22 Adsorbate Molecules, Total Energy: -52862.01867 -Cycle: 91950, 22 Adsorbate Molecules, Total Energy: -53690.65183 -Cycle: 92000, 21 Adsorbate Molecules, Total Energy: -51880.62319 -Cycle: 92050, 20 Adsorbate Molecules, Total Energy: -48481.58302 -Cycle: 92100, 18 Adsorbate Molecules, Total Energy: -43728.22622 -Cycle: 92150, 18 Adsorbate Molecules, Total Energy: -43932.91380 -Cycle: 92200, 22 Adsorbate Molecules, Total Energy: -51616.62995 -Cycle: 92250, 20 Adsorbate Molecules, Total Energy: -49115.61774 -Cycle: 92300, 21 Adsorbate Molecules, Total Energy: -51244.54121 -Cycle: 92350, 18 Adsorbate Molecules, Total Energy: -45793.68931 -Cycle: 92400, 20 Adsorbate Molecules, Total Energy: -49893.65034 -Cycle: 92450, 20 Adsorbate Molecules, Total Energy: -50715.05842 -Cycle: 92500, 20 Adsorbate Molecules, Total Energy: -50156.62677 -Cycle: 92550, 19 Adsorbate Molecules, Total Energy: -49036.82292 -Cycle: 92600, 20 Adsorbate Molecules, Total Energy: -50746.70864 -Cycle: 92650, 23 Adsorbate Molecules, Total Energy: -58791.60076 -Cycle: 92700, 27 Adsorbate Molecules, Total Energy: -69445.30612 -Cycle: 92750, 29 Adsorbate Molecules, Total Energy: -73666.79031 -Cycle: 92800, 27 Adsorbate Molecules, Total Energy: -68472.18892 -Cycle: 92850, 26 Adsorbate Molecules, Total Energy: -66951.15357 -Cycle: 92900, 26 Adsorbate Molecules, Total Energy: -67266.10474 -Cycle: 92950, 26 Adsorbate Molecules, Total Energy: -66273.51875 -Cycle: 93000, 26 Adsorbate Molecules, Total Energy: -66300.34462 -Cycle: 93050, 24 Adsorbate Molecules, Total Energy: -59299.08447 -Cycle: 93100, 25 Adsorbate Molecules, Total Energy: -63239.93170 -Cycle: 93150, 24 Adsorbate Molecules, Total Energy: -62314.55814 -Cycle: 93200, 25 Adsorbate Molecules, Total Energy: -64490.21197 -Cycle: 93250, 26 Adsorbate Molecules, Total Energy: -65599.10309 -Cycle: 93300, 25 Adsorbate Molecules, Total Energy: -64874.03892 -Cycle: 93350, 23 Adsorbate Molecules, Total Energy: -60258.69099 -Cycle: 93400, 24 Adsorbate Molecules, Total Energy: -62924.23072 -Cycle: 93450, 25 Adsorbate Molecules, Total Energy: -65133.83733 -Cycle: 93500, 25 Adsorbate Molecules, Total Energy: -65218.19104 -Cycle: 93550, 22 Adsorbate Molecules, Total Energy: -57634.46023 -Cycle: 93600, 22 Adsorbate Molecules, Total Energy: -57313.95893 -Cycle: 93650, 21 Adsorbate Molecules, Total Energy: -54820.68172 -Cycle: 93700, 21 Adsorbate Molecules, Total Energy: -54658.16964 -Cycle: 93750, 19 Adsorbate Molecules, Total Energy: -48351.97877 -Cycle: 93800, 19 Adsorbate Molecules, Total Energy: -49159.92415 -Cycle: 93850, 19 Adsorbate Molecules, Total Energy: -48949.60472 -Cycle: 93900, 18 Adsorbate Molecules, Total Energy: -46988.38802 -Cycle: 93950, 19 Adsorbate Molecules, Total Energy: -50257.08262 -Cycle: 94000, 18 Adsorbate Molecules, Total Energy: -48037.84089 -Cycle: 94050, 19 Adsorbate Molecules, Total Energy: -49217.57858 -Cycle: 94100, 18 Adsorbate Molecules, Total Energy: -47560.84920 -Cycle: 94150, 21 Adsorbate Molecules, Total Energy: -54413.32133 -Cycle: 94200, 19 Adsorbate Molecules, Total Energy: -50836.35797 -Cycle: 94250, 21 Adsorbate Molecules, Total Energy: -56791.18880 -Cycle: 94300, 21 Adsorbate Molecules, Total Energy: -54547.49264 -Cycle: 94350, 21 Adsorbate Molecules, Total Energy: -55285.54869 -Cycle: 94400, 20 Adsorbate Molecules, Total Energy: -53580.83662 -Cycle: 94450, 18 Adsorbate Molecules, Total Energy: -47198.50536 -Cycle: 94500, 18 Adsorbate Molecules, Total Energy: -46555.24716 -Cycle: 94550, 20 Adsorbate Molecules, Total Energy: -50386.20082 -Cycle: 94600, 16 Adsorbate Molecules, Total Energy: -42158.31624 -Cycle: 94650, 17 Adsorbate Molecules, Total Energy: -44622.40696 -Cycle: 94700, 18 Adsorbate Molecules, Total Energy: -47246.39820 -Cycle: 94750, 18 Adsorbate Molecules, Total Energy: -45828.52257 -Cycle: 94800, 18 Adsorbate Molecules, Total Energy: -47510.72002 -Cycle: 94850, 14 Adsorbate Molecules, Total Energy: -36430.61596 -Cycle: 94900, 15 Adsorbate Molecules, Total Energy: -38996.68444 -Cycle: 94950, 19 Adsorbate Molecules, Total Energy: -49607.55067 -Cycle: 95000, 20 Adsorbate Molecules, Total Energy: -50492.36056 -Cycle: 95050, 20 Adsorbate Molecules, Total Energy: -51235.60611 -Cycle: 95100, 20 Adsorbate Molecules, Total Energy: -49486.43557 -Cycle: 95150, 24 Adsorbate Molecules, Total Energy: -57269.62668 -Cycle: 95200, 22 Adsorbate Molecules, Total Energy: -53646.86528 -Cycle: 95250, 23 Adsorbate Molecules, Total Energy: -55463.81685 -Cycle: 95300, 22 Adsorbate Molecules, Total Energy: -56293.25938 -Cycle: 95350, 24 Adsorbate Molecules, Total Energy: -62144.72451 -Cycle: 95400, 26 Adsorbate Molecules, Total Energy: -67984.24546 -Cycle: 95450, 25 Adsorbate Molecules, Total Energy: -65189.59770 -Cycle: 95500, 26 Adsorbate Molecules, Total Energy: -66261.57648 -Cycle: 95550, 26 Adsorbate Molecules, Total Energy: -66539.12912 -Cycle: 95600, 25 Adsorbate Molecules, Total Energy: -62906.68288 -Cycle: 95650, 26 Adsorbate Molecules, Total Energy: -65919.16394 -Cycle: 95700, 26 Adsorbate Molecules, Total Energy: -66375.22774 -Cycle: 95750, 24 Adsorbate Molecules, Total Energy: -61126.55614 -Cycle: 95800, 21 Adsorbate Molecules, Total Energy: -54144.36153 -Cycle: 95850, 23 Adsorbate Molecules, Total Energy: -58693.33895 -Cycle: 95900, 26 Adsorbate Molecules, Total Energy: -67162.37266 -Cycle: 95950, 27 Adsorbate Molecules, Total Energy: -70413.33196 -Cycle: 96000, 26 Adsorbate Molecules, Total Energy: -69468.16735 -Cycle: 96050, 25 Adsorbate Molecules, Total Energy: -66663.33441 -Cycle: 96100, 26 Adsorbate Molecules, Total Energy: -67746.54264 -Cycle: 96150, 28 Adsorbate Molecules, Total Energy: -73296.30485 -Cycle: 96200, 28 Adsorbate Molecules, Total Energy: -73202.66908 -Cycle: 96250, 27 Adsorbate Molecules, Total Energy: -70617.79876 -Cycle: 96300, 26 Adsorbate Molecules, Total Energy: -67774.66872 -Cycle: 96350, 23 Adsorbate Molecules, Total Energy: -60335.76014 -Cycle: 96400, 20 Adsorbate Molecules, Total Energy: -53553.21559 -Cycle: 96450, 20 Adsorbate Molecules, Total Energy: -53420.80417 -Cycle: 96500, 22 Adsorbate Molecules, Total Energy: -56143.76247 -Cycle: 96550, 24 Adsorbate Molecules, Total Energy: -62616.50555 -Cycle: 96600, 21 Adsorbate Molecules, Total Energy: -55362.30753 -Cycle: 96650, 23 Adsorbate Molecules, Total Energy: -59146.03884 -Cycle: 96700, 19 Adsorbate Molecules, Total Energy: -50404.97653 -Cycle: 96750, 19 Adsorbate Molecules, Total Energy: -50688.71486 -Cycle: 96800, 18 Adsorbate Molecules, Total Energy: -44964.58309 -Cycle: 96850, 17 Adsorbate Molecules, Total Energy: -43849.18749 -Cycle: 96900, 18 Adsorbate Molecules, Total Energy: -43297.30963 -Cycle: 96950, 19 Adsorbate Molecules, Total Energy: -46059.35585 -Cycle: 97000, 21 Adsorbate Molecules, Total Energy: -50398.24141 -Cycle: 97050, 18 Adsorbate Molecules, Total Energy: -45460.72312 -Cycle: 97100, 17 Adsorbate Molecules, Total Energy: -41543.39384 -Cycle: 97150, 20 Adsorbate Molecules, Total Energy: -49684.50809 -Cycle: 97200, 19 Adsorbate Molecules, Total Energy: -45971.31321 -Cycle: 97250, 19 Adsorbate Molecules, Total Energy: -45542.05880 -Cycle: 97300, 18 Adsorbate Molecules, Total Energy: -43877.49961 -Cycle: 97350, 20 Adsorbate Molecules, Total Energy: -48961.79924 -Cycle: 97400, 22 Adsorbate Molecules, Total Energy: -53380.89392 -Cycle: 97450, 22 Adsorbate Molecules, Total Energy: -54327.06352 -Cycle: 97500, 18 Adsorbate Molecules, Total Energy: -45682.69262 -Cycle: 97550, 16 Adsorbate Molecules, Total Energy: -41396.55720 -Cycle: 97600, 15 Adsorbate Molecules, Total Energy: -39269.29863 -Cycle: 97650, 16 Adsorbate Molecules, Total Energy: -41923.59181 -Cycle: 97700, 16 Adsorbate Molecules, Total Energy: -41652.69526 -Cycle: 97750, 18 Adsorbate Molecules, Total Energy: -44534.72721 -Cycle: 97800, 17 Adsorbate Molecules, Total Energy: -42141.75135 -Cycle: 97850, 15 Adsorbate Molecules, Total Energy: -37806.57578 -Cycle: 97900, 16 Adsorbate Molecules, Total Energy: -39887.84706 -Cycle: 97950, 16 Adsorbate Molecules, Total Energy: -39748.47913 -Cycle: 98000, 20 Adsorbate Molecules, Total Energy: -48798.16207 -Cycle: 98050, 21 Adsorbate Molecules, Total Energy: -52285.89225 -Cycle: 98100, 20 Adsorbate Molecules, Total Energy: -50039.49561 -Cycle: 98150, 21 Adsorbate Molecules, Total Energy: -52286.52590 -Cycle: 98200, 21 Adsorbate Molecules, Total Energy: -51088.16849 -Cycle: 98250, 19 Adsorbate Molecules, Total Energy: -46857.11757 -Cycle: 98300, 19 Adsorbate Molecules, Total Energy: -46907.27823 -Cycle: 98350, 17 Adsorbate Molecules, Total Energy: -41499.50662 -Cycle: 98400, 16 Adsorbate Molecules, Total Energy: -39765.65853 -Cycle: 98450, 15 Adsorbate Molecules, Total Energy: -37319.90785 -Cycle: 98500, 15 Adsorbate Molecules, Total Energy: -36627.69837 -Cycle: 98550, 14 Adsorbate Molecules, Total Energy: -34469.60353 -Cycle: 98600, 13 Adsorbate Molecules, Total Energy: -33028.15553 -Cycle: 98650, 16 Adsorbate Molecules, Total Energy: -35811.64041 -Cycle: 98700, 16 Adsorbate Molecules, Total Energy: -37606.12977 -Cycle: 98750, 14 Adsorbate Molecules, Total Energy: -35196.08493 -Cycle: 98800, 15 Adsorbate Molecules, Total Energy: -35622.61380 -Cycle: 98850, 14 Adsorbate Molecules, Total Energy: -35808.80406 -Cycle: 98900, 17 Adsorbate Molecules, Total Energy: -39335.37299 -Cycle: 98950, 21 Adsorbate Molecules, Total Energy: -48277.85195 -Cycle: 99000, 22 Adsorbate Molecules, Total Energy: -51186.15964 -Cycle: 99050, 20 Adsorbate Molecules, Total Energy: -47918.81096 -Cycle: 99100, 16 Adsorbate Molecules, Total Energy: -39651.73688 -Cycle: 99150, 17 Adsorbate Molecules, Total Energy: -43022.85446 -Cycle: 99200, 16 Adsorbate Molecules, Total Energy: -40603.22802 -Cycle: 99250, 17 Adsorbate Molecules, Total Energy: -44334.70747 -Cycle: 99300, 17 Adsorbate Molecules, Total Energy: -44532.00811 -Cycle: 99350, 18 Adsorbate Molecules, Total Energy: -46451.93729 -Cycle: 99400, 19 Adsorbate Molecules, Total Energy: -48378.32586 -Cycle: 99450, 19 Adsorbate Molecules, Total Energy: -48847.54640 -Cycle: 99500, 21 Adsorbate Molecules, Total Energy: -53838.49369 -Cycle: 99550, 23 Adsorbate Molecules, Total Energy: -58102.96545 -Cycle: 99600, 20 Adsorbate Molecules, Total Energy: -51650.72243 -Cycle: 99650, 19 Adsorbate Molecules, Total Energy: -49728.65498 -Cycle: 99700, 18 Adsorbate Molecules, Total Energy: -47808.30941 -Cycle: 99750, 15 Adsorbate Molecules, Total Energy: -40556.81031 -Cycle: 99800, 14 Adsorbate Molecules, Total Energy: -36820.64762 -Cycle: 99850, 13 Adsorbate Molecules, Total Energy: -35837.45440 -Cycle: 99900, 15 Adsorbate Molecules, Total Energy: -40484.03878 -Cycle: 99950, 17 Adsorbate Molecules, Total Energy: -45680.29136 -=====================TRANSLATION MOVES===================== -Translation Performed: 24866 -Translation Accepted: 10906 -Max Translation: 0.8934088786, 0.8879204513, 0.5971676667 -=========================================================== -=====================ROTATION MOVES======================== -Rotation Performed: 25060 -Rotation Accepted: 12408 -Max Rotation: 0.3512539823, 0.3512539823, 0.3512539823 -=========================================================== -=====================SWAP MOVES===================== -Insertion Performed: 12480 -Insertion Accepted: 3925 -Deletion Performed: 12546 -Deletion Accepted: 3909 -Reinsertion Performed: 25048 -Reinsertion Accepted: 4217 -============================================================== -running total: -42529.0863207899, DeltaVDW+Real: -35947.87117, DeltaEwald: -6581.21515 -=====================BLOCK AVERAGES (ENERGIES)================ -BLOCK [0], Blocksize: 20000, Average: -50336.84887, ErrorBar: 19746.26088 -BLOCK [1], Blocksize: 20000, Average: -48823.57182, ErrorBar: 23403.49251 -BLOCK [2], Blocksize: 20000, Average: -47384.70029, ErrorBar: 14917.76570 -BLOCK [3], Blocksize: 20000, Average: -48479.83523, ErrorBar: 18494.27648 -BLOCK [4], Blocksize: 20000, Average: -51268.31414, ErrorBar: 17607.27216 -Overall: Average: -49258.65407, ErrorBar: 2758.08568 -============================================================== -=====================BLOCK AVERAGES (# MOLECULES)============= -COMPONENT [0] (MOF) -BLOCK [0], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [1], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [2], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [3], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [4], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -Overall: Average: 1.00000, ErrorBar: 0.00000 ----------------------------------------------------------- -COMPONENT [1] (CO2) -BLOCK [0], Blocksize: 20000, Average: 19.62605, ErrorBar: 7.88744 -BLOCK [1], Blocksize: 20000, Average: 19.34490, ErrorBar: 8.94989 -BLOCK [2], Blocksize: 20000, Average: 18.78840, ErrorBar: 6.06100 -BLOCK [3], Blocksize: 20000, Average: 19.34820, ErrorBar: 7.09649 -BLOCK [4], Blocksize: 20000, Average: 20.33550, ErrorBar: 6.85651 -Overall: Average: 19.48861, ErrorBar: 1.00669 ----------------------------------------------------------- -============================================================== -=====================Rosenbluth Summary===================== -There are 5 blocks -=====BLOCK 0===== -Widom Performed: 5016.0 -(Total) Averaged Rosenbluth Weight: 2851.6485200290 -(Total) Averaged Excess Mu: -2369.6698535007 -(Total) Converted to Fugacity: 540.9251368423 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 225.8738385986 -(Insertion) Averaged Excess Mu: -1614.3936801500 -(Insertion) Converted to Fugacity: 6829.1590362713 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 5509.0209713923 -(Deletion) Averaged Excess Mu: -2565.8075195667 -(Deletion) Converted to Fugacity: 280.0004526998 [Pascal], Temp: 298.00000 [K] -=====BLOCK 1===== -Widom Performed: 4964.0 -(Total) Averaged Rosenbluth Weight: 3325.6953403630 -(Total) Averaged Excess Mu: -2415.4752019892 -(Total) Converted to Fugacity: 463.8213089460 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 196.6914375999 -(Insertion) Averaged Excess Mu: -1573.1876188502 -(Insertion) Converted to Fugacity: 7842.3767945636 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 6316.6186926495 -(Deletion) Averaged Excess Mu: -2606.5538966204 -(Deletion) Converted to Fugacity: 244.2015959769 [Pascal], Temp: 298.00000 [K] -=====BLOCK 2===== -Widom Performed: 5005.0 -(Total) Averaged Rosenbluth Weight: 2576.1327586193 -(Total) Averaged Excess Mu: -2339.4049313332 -(Total) Converted to Fugacity: 598.7767364712 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 192.7226778671 -(Insertion) Averaged Excess Mu: -1567.1160602989 -(Insertion) Converted to Fugacity: 8003.8757399706 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 5020.3096686258 -(Deletion) Averaged Excess Mu: -2538.1377330474 -(Deletion) Converted to Fugacity: 307.2576131235 [Pascal], Temp: 298.00000 [K] -=====BLOCK 3===== -Widom Performed: 5071.0 -(Total) Averaged Rosenbluth Weight: 3189.1317923974 -(Total) Averaged Excess Mu: -2402.9859177528 -(Total) Converted to Fugacity: 483.6828536218 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 161.7823100037 -(Insertion) Averaged Excess Mu: -1514.9904032297 -(Insertion) Converted to Fugacity: 9534.5922918723 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 6217.6754954942 -(Deletion) Averaged Excess Mu: -2601.8513066948 -(Deletion) Converted to Fugacity: 248.0876280920 [Pascal], Temp: 298.00000 [K] -=====BLOCK 4===== -Widom Performed: 4970.0 -(Total) Averaged Rosenbluth Weight: 2402.8943252317 -(Total) Averaged Excess Mu: -2318.6693060905 -(Total) Converted to Fugacity: 641.9459856080 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 208.5009599890 -(Insertion) Averaged Excess Mu: -1590.5550703539 -(Insertion) Converted to Fugacity: 7398.1835191747 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 4555.3064702545 -(Deletion) Averaged Excess Mu: -2509.1861059470 -(Deletion) Converted to Fugacity: 338.6223025817 [Pascal], Temp: 298.00000 [K] -=========================AVERAGE======================== -Averaged Rosenbluth Weight: 2869.10055 +/- 701.07446 -Averaged Excess Chemical Potential: -2369.24104 +/- 73.34408 -Averaged Fugacity: 545.83040 +/- 134.62062 -Work took 52.432500 seconds +Number of Frameworks: 1 +Printing: Component: 0 [ MFI-2x2x2-P1.cif ], NumMol: 1, Molsize: 2304 +Printing: Component: 1 [ CO2 ], NumMol: 12, Molsize: 3 +Component 0, Molsize: 2304 +Component 1, Molsize: 3 +Work took 11.673229 seconds ====================================== CHECKING FINAL ENERGY FOR SYSTEM [0] ====================================== -CPU (one Thread) Total Energy: -35947.87117, VDW Energy: -33468.24548, Coulomb Energy: -2479.62569 -GPU (one Thread) Total Energy: -35947.87117, VDW Energy: -33468.24548, Coulomb Energy: -2479.62569 -Total ewaldE Fourier: 403389.2765662379, Framework Fourier: 409293.4653298093 -Component: 0, SelfAtomE: 100586536.82690 -Component: 1, SelfAtomE: 211455.83805 -Component: 0, Intra-Molecular ExclusionE: 115033008.45444 -Component: 1, Intra-Molecular ExclusionE: 210778.81166 -Framework Ewald: 14855765.0928648934 -HostEwald took 0.36336 sec -FINAL STATE of sim 0: -VDW + Real (CPU): -35947.87117 (0.00454 secs) -VDW + Real (1 thread GPU): -35947.87117 (0.32037 secs) -VDW + Real (Parallel GPU): -35947.87117 (0.00015 secs) -Ewald (CPU): -6581.21515 (0.36336 secs), Ewald (Parallel GPU): -6581.21514 (0.00113 secs) +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: -24209.87362; Real: -1100.70173 +Guest-Guest VDW: -37.56669; Real: -9.01126 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 504.24328, Host-Host Fourier: 409293.46532, Framework-Guest Fourier: -5068.78177 +Component: 0, SelfAtomE: 100586536.82400 +Component: 1, SelfAtomE: 158591.87853 +Component: 0, Intra-Molecular ExclusionE: 115033008.45111 +Component: 1, Intra-Molecular ExclusionE: 158084.10874 +HostEwald took 0.21096 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.14946 -1.52747, GPU: 0.14946 -1.52747 +Wave Vector 5, CPU: 0.27095 -2.04059, GPU: 0.27095 -2.04059 +Wave Vector 6, CPU: 0.61415 1.40692, GPU: 0.61415 1.40692 +Wave Vector 7, CPU: -1.08578 1.87485, GPU: -1.08578 1.87485 +Wave Vector 8, CPU: 0.12900 -0.83646, GPU: 0.12900 -0.83646 +Wave Vector 9, CPU: -0.73678 -2.27251, GPU: -0.73678 -2.27251 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: -0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: -0.00000 +Component 1, Nblock: 1, Nthread: 128 +GPU Ewald: 404221.15704 +Ewald Summation (total energy) on the CPU took 0.21096 secs +Ewald Summation (total energy) on the GPU took 0.00066 secs +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== ====================================== ======================== ENERGY SUMMARY (Simulation 0) ========================= -Initial VDW + Real (Before Creating Molecule): 0.00000 -Initial VDW + Real (After Creating Molecule): 0.00000 -Initial Ewald (Before Creating Molecule): -0.00000 -Initial Ewald (After Creating Molecule): -0.00000 -Running Energy (VDW + Real): -35947.87117 -Running Ewald: -6581.21515 -Running Energy (VDW + Real + Ewald): -42529.08632 -Final VDW + Real Energy (GPU): -35947.87117 -Final Ewald Energy (GPU): -6581.21515 -CPU VDW + Real Difference: -35947.87117 -CPU Ewald Difference: -6581.21515 -Final Total Energy (Running Energy from Simulation, GPU): -42529.08632 (-51150.76492 [K]) -Final Total Energy (Recalculated by Energy Check , CPU): -42529.08632 (-51150.76492 [K]) -Drift in Energy: 0.00000 + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 14855765.09240 (17867389.44443 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 14855765.09240 (17867389.44443 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 14855765.09240 (17867389.44443 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 14855765.09240 (17867389.44443 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -24209.87362 (-29117.80293 [K]) +VDW [Guest-Guest]: -37.56669 (-45.18237 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -1100.70173 (-1323.84070 [K]) +Real Coulomb [Guest-Guest]: -9.01126 (-10.83806 [K]) +Ewald [Host-Host]: 14855765.09240 (17867389.44443 [K]) +Ewald [Host-Guest]: -5068.78177 (-6096.34693 [K]) +Ewald [Guest-Guest]: -3.52651 (-4.24141 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 14825335.63082 (17830791.19202 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -24209.87362 (-29117.80293 [K]) +VDW [Guest-Guest]: -37.56669 (-45.18237 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -1100.70173 (-1323.84070 [K]) +Real Coulomb [Guest-Guest]: -9.01126 (-10.83806 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -5068.78177 (-6096.34693 [K]) +Ewald [Guest-Guest]: -3.52651 (-4.24141 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -30429.46158 (-36598.25241 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -24209.87362 (-29117.80293 [K]) +VDW [Guest-Guest]: -37.56669 (-45.18237 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -1100.70173 (-1323.84070 [K]) +Real Coulomb [Guest-Guest]: -9.01126 (-10.83806 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -5068.78177 (-6096.34693 [K]) +Ewald [Guest-Guest]: -3.52651 (-4.24141 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -30429.46158 (-36598.25241 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== ================================================================================ -Random Numbers Regenerated 4 times, offset: 196584, randomsize: 1000000 +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 4 times, offset: 53425, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 System 0 -Printing: Component: 0 (MOF), NumMol: 1, Molsize: 2304 -Printing: Component: 1 (CO2), NumMol: 16, Molsize: 3 +PseudoAtom Type: C[0], #: 0 +PseudoAtom Type: H[1], #: 0 +PseudoAtom Type: N[2], #: 0 +PseudoAtom Type: P[3], #: 0 +PseudoAtom Type: Ni[4], #: 0 +PseudoAtom Type: Ht[5], #: 0 +PseudoAtom Type: OT[6], #: 0 +PseudoAtom Type: Op[7], #: 0 +PseudoAtom Type: Ow[8], #: 0 +PseudoAtom Type: Hw[9], #: 0 +PseudoAtom Type: Lw[10], #: 0 +PseudoAtom Type: Zr[11], #: 0 +PseudoAtom Type: Cl[12], #: 0 +PseudoAtom Type: O[13], #: 1536 +PseudoAtom Type: Si[14], #: 768 +PseudoAtom Type: CH4[15], #: 0 +PseudoAtom Type: C_co2[16], #: 12 +PseudoAtom Type: O_co2[17], #: 24 +Total Program Size: 5587 MB +Resident Set Size: 125 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 77 MB diff --git a/Examples/MPS/1/simulation.input b/Examples/MPS/1/simulation.input index c1cf142..5a9a22f 100644 --- a/Examples/MPS/1/simulation.input +++ b/Examples/MPS/1/simulation.input @@ -1,9 +1,6 @@ -UseGPUReduction no -Useflag yes - -NumberOfInitializationCycles 0 +NumberOfInitializationCycles 100000 NumberOfEquilibrationCycles 0 -NumberOfProductionCycles 100000 +NumberOfProductionCycles 0 UseMaxStep yes MaxStepPerCycle 1 @@ -11,16 +8,16 @@ MaxStepPerCycle 1 UseChargesFromCIFFile yes RestartFile no -RandomSeed 1 +RandomSeed 0 + +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 -Widom_Trials 10 -Widom_Orientation 10 NumberOfBlocks 1 AdsorbateAllocateSpace 10240 NumberOfSimulations 1 SingleSimulation yes -DifferentFrameworks yes InputFileType cif FrameworkName MFI-2x2x2-P1 UnitCells 0 1 1 1 @@ -41,8 +38,4 @@ Component 0 MoleculeName CO2 RotationProbability 1.0 ReinsertionProbability 1.0 SwapProbability 1.0 - RunTMMC no - UseBiasOnMacrostate yes - TMMCMin 0 - TMMCMax 420 CreateNumberOfMolecules 0 diff --git a/Examples/MPS/2/AllData/System_0/Component_0.data b/Examples/MPS/2/AllData/System_0/Component_0.data new file mode 100644 index 0000000..3ff9c20 --- /dev/null +++ b/Examples/MPS/2/AllData/System_0/Component_0.data @@ -0,0 +1,2305 @@ +x y z charge scale scaleCoul Type + 0 0 8.45689 1.12429 8.88658 2.05 1 1 14 + 0 1 6.14996 0.5516 10.8496 2.05 1 1 14 + 0 2 5.58834 1.21921 0.41755 2.05 1 1 14 + 0 3 2.44569 1.25324 0.357326 2.05 1 1 14 + 0 4 1.42717 0.541651 10.9003 2.05 1 1 14 + 0 5 3.7323 1.17325 8.99097 2.05 1 1 14 + 0 6 8.4623 16.4664 9.00435 2.05 1 1 14 + 0 7 6.16237 17.3089 10.9007 2.05 1 1 14 + 0 8 5.51686 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a/Examples/MPS/2/AllData/System_0/Component_1.data b/Examples/MPS/2/AllData/System_0/Component_1.data new file mode 100644 index 0000000..85dc652 --- /dev/null +++ b/Examples/MPS/2/AllData/System_0/Component_1.data @@ -0,0 +1,37 @@ +x y z charge scale scaleCoul Type + 0 0 24.2978 34.9368 3.87328 -0.3256 1 1 17 + 0 1 24.8094 34.818 4.90754 0.6512 1 1 16 + 0 2 25.3211 34.6993 5.94179 -0.3256 1 1 17 + 1 0 1.04894 17.9249 6.37879 -0.3256 1 1 17 + 1 1 1.49345 17.0734 5.7285 0.6512 1 1 16 + 1 2 1.93796 16.2218 5.07822 -0.3256 1 1 17 + 2 0 39.704 29.4622 20.2704 -0.3256 1 1 17 + 2 1 39.4125 28.3529 20.0962 0.6512 1 1 16 + 2 2 39.1211 27.2437 19.922 -0.3256 1 1 17 + 3 0 14.1947 4.92343 20.5497 -0.3256 1 1 17 + 3 1 14.6322 4.73824 21.6079 0.6512 1 1 16 + 3 2 15.0697 4.55305 22.6661 -0.3256 1 1 17 + 4 0 18.5445 5.8881 8.73969 -0.3256 1 1 17 + 4 1 19.5109 6.25986 8.21672 0.6512 1 1 16 + 4 2 20.4773 6.63161 7.69374 -0.3256 1 1 17 + 5 0 3.97111 24.9369 12.9693 -0.3256 1 1 17 + 5 1 4.44197 25.061 11.9164 0.6512 1 1 16 + 5 2 4.91283 25.185 10.8636 -0.3256 1 1 17 + 6 0 30.1092 7.60957 13.8911 -0.3256 1 1 17 + 6 1 30.0405 8.61004 13.3081 0.6512 1 1 16 + 6 2 29.9719 9.61051 12.7251 -0.3256 1 1 17 + 7 0 15.7247 35.9003 14.5953 -0.3256 1 1 17 + 7 1 15.2545 35.1666 15.3609 0.6512 1 1 16 + 7 2 14.7843 34.433 16.1266 -0.3256 1 1 17 + 8 0 19.51 20.2134 7.06106 -0.3256 1 1 17 + 8 1 20.136 20.4561 6.11511 0.6512 1 1 16 + 8 2 20.762 20.6989 5.16917 -0.3256 1 1 17 + 9 0 0.399652 6.06534 22.6815 -0.3256 1 1 17 + 9 1 1.32108 5.66187 23.2592 0.6512 1 1 16 + 9 2 2.24251 5.2584 23.8369 -0.3256 1 1 17 + 10 0 10.8989 25.8577 9.18253 -0.3256 1 1 17 + 10 1 10.9041 25.6222 10.3184 0.6512 1 1 16 + 10 2 10.9092 25.3868 11.4542 -0.3256 1 1 17 + 11 0 1.32006 28.4681 6.20347 -0.3256 1 1 17 + 11 1 0.955438 27.4681 6.66453 0.6512 1 1 16 + 11 2 0.59082 26.468 7.12558 -0.3256 1 1 17 diff --git a/Examples/MPS/2/FirstBead/Energy.data b/Examples/MPS/2/FirstBead/Energy.data new file mode 100644 index 0000000..217660c --- /dev/null +++ b/Examples/MPS/2/FirstBead/Energy.data @@ -0,0 +1 @@ +PosA PosB TypeA TypeB E diff --git a/Examples/MPS/2/Movies/System_0/result_99999.data b/Examples/MPS/2/Movies/System_0/result_99999.data new file mode 100644 index 0000000..45f58e3 --- /dev/null +++ b/Examples/MPS/2/Movies/System_0/result_99999.data @@ -0,0 +1,2401 @@ +# LAMMPS data file written by WriteLammpsdata function in RASPA(written by Zhao Li) +2340 atoms +0 bonds +0 angles +0 dihedrals +0 impropers +0 40.044 xlo xhi +0 39.798 ylo yhi +0 26.766 zlo zhi +2.43692e-15 1.63894e-15 1.63894e-15 xy xz yz + +18 atom types +0 bond types +0 angle types +0 dihedral types +0 improper types + +Masses + +1 12 # C +2 1 # H +3 14 # N +4 30.97 # P +5 58.6934 # Ni +6 1.00079 # Ht +7 15.9994 # OT +8 15.9994 # Op +9 15.9994 # Ow +10 1.00079 # Hw +11 0 # Lw +12 65 # Zr +13 14 # Cl +14 15.999 # O +15 28.0855 # Si +16 16.0425 # CH4 +17 12 # C_co2 +18 15.9994 # O_co2 + +Pair Coeffs + +1 0.104984 3.43 # C +2 0.0439967 2.57 # H +3 0.0689958 3.26 # N +4 0.304957 3.69 # P +5 0.0150034 2.52 # Ni +6 0 0 # Ht +7 0.18481 3.02 # OT +8 0.155002 3.154 # Op +9 0.155002 3.154 # Ow +10 0 0 # Hw +11 0 0 # Lw +12 0.0689999 2.78317 # Zr +13 0.100038 4.3 # Cl +14 0.105322 3.3 # O +15 0.0437185 2.3 # Si +16 0.314972 3.72 # CH4 +17 0.059483 2.745 # C_co2 +18 0.170246 3.017 # O_co2 + +Atoms + +1 1 15 2.05 8.45689236 1.1242935 8.88657966 # MFI-2x2x2-P1.cif Si +2 1 15 2.05 6.14995752 0.55160028 10.8495981 # MFI-2x2x2-P1.cif Si +3 1 15 2.05 5.58834042 1.21921173 0.4175496 # MFI-2x2x2-P1.cif Si +4 1 15 2.05 2.4456873 1.25323902 0.3573261 # MFI-2x2x2-P1.cif Si +5 1 15 2.05 1.42716816 0.54165078 10.90031967 # MFI-2x2x2-P1.cif Si +6 1 15 2.05 3.73230102 1.17324504 8.99096706 # MFI-2x2x2-P1.cif Si +7 1 15 2.05 8.4622983 16.4664225 9.00435006 # MFI-2x2x2-P1.cif Si +8 1 15 2.05 6.16237116 17.30894616 10.90072116 # MFI-2x2x2-P1.cif Si +9 1 15 2.05 5.51686188 16.46065179 0.41607747 # MFI-2x2x2-P1.cif Si +10 1 15 2.05 2.41425276 16.4544831 0.39867957 # MFI-2x2x2-P1.cif Si +11 1 15 2.05 1.41034968 17.30476737 10.947294 # MFI-2x2x2-P1.cif Si +12 1 15 2.05 3.74531532 16.45110027 9.10940661 # MFI-2x2x2-P1.cif Si +13 1 14 -1.025 7.4601972 1.0626066 10.1148714 # MFI-2x2x2-P1.cif O +14 1 14 -1.025 6.1747848 1.1680713 12.3270813 # MFI-2x2x2-P1.cif O +15 1 14 -1.025 4.0184154 1.1780208 0.3867687 # MFI-2x2x2-P1.cif O +16 1 14 -1.025 1.9401318 1.2158289 12.2374152 # MFI-2x2x2-P1.cif O +17 1 14 -1.025 2.3005278 1.0765359 9.6852771 # MFI-2x2x2-P1.cif O +18 1 14 -1.025 4.875357 1.1004147 10.090782 # MFI-2x2x2-P1.cif O +19 1 14 -1.025 7.4922324 16.7927661 10.2085524 # MFI-2x2x2-P1.cif O +20 1 14 -1.025 6.176787 16.8106752 12.4087176 # MFI-2x2x2-P1.cif O +21 1 14 -1.025 3.964356 16.8066954 0.3854304 # MFI-2x2x2-P1.cif O +22 1 14 -1.025 1.822002 16.6873014 12.3431409 # MFI-2x2x2-P1.cif O +23 1 14 -1.025 2.3405718 16.7589378 9.7776198 # MFI-2x2x2-P1.cif O +24 1 14 -1.025 4.9013856 16.7270994 10.1416374 # MFI-2x2x2-P1.cif O +25 1 14 -1.025 6.1007034 18.884151 10.8857322 # MFI-2x2x2-P1.cif O +26 1 14 -1.025 1.5376896 18.8662419 11.0155473 # MFI-2x2x2-P1.cif O +27 1 14 -1.025 8.3311542 2.5391124 8.1689832 # MFI-2x2x2-P1.cif O +28 1 14 -1.025 8.1809892 19.8651717 7.8477912 # MFI-2x2x2-P1.cif O +29 1 14 -1.025 8.048844 17.2842714 7.7099463 # MFI-2x2x2-P1.cif O +30 1 14 -1.025 3.7761492 2.5828902 8.2492812 # MFI-2x2x2-P1.cif O +31 1 14 -1.025 3.884268 0.0139293 7.9200594 # MFI-2x2x2-P1.cif O +32 1 14 -1.025 3.9062922 17.3300391 7.775523 # MFI-2x2x2-P1.cif O +33 1 14 -1.025 19.9479186 0.9989298 10.599336 # MFI-2x2x2-P1.cif O +34 1 14 -1.025 19.941912 16.8584328 10.6020126 # MFI-2x2x2-P1.cif O +35 1 14 -1.025 8.3932224 14.92425 8.645418 # MFI-2x2x2-P1.cif O +36 1 14 -1.025 3.7721448 14.92425 8.6480946 # MFI-2x2x2-P1.cif O +37 1 14 -1.025 5.7723426 14.92425 0.7748757 # MFI-2x2x2-P1.cif O +38 1 14 -1.025 2.172387 14.92425 0.8177013 # MFI-2x2x2-P1.cif O +39 1 15 2.05 1.55410764 18.7747065 2.19507966 # MFI-2x2x2-P1.cif Si +40 1 15 2.05 3.86104248 19.34739972 4.1580981 # MFI-2x2x2-P1.cif Si +41 1 15 2.05 4.42265958 18.67978827 7.1090496 # MFI-2x2x2-P1.cif Si +42 1 15 2.05 7.5653127 18.64576098 7.0488261 # MFI-2x2x2-P1.cif Si +43 1 15 2.05 8.58383184 19.35734922 4.20881967 # MFI-2x2x2-P1.cif Si +44 1 15 2.05 6.27869898 18.72575496 2.29946706 # MFI-2x2x2-P1.cif Si +45 1 15 2.05 1.5487017 3.4325775 2.31285006 # MFI-2x2x2-P1.cif Si +46 1 15 2.05 3.84862884 2.59005384 4.20922116 # MFI-2x2x2-P1.cif Si +47 1 15 2.05 4.49413812 3.43834821 7.10757747 # MFI-2x2x2-P1.cif Si +48 1 15 2.05 7.59674724 3.4445169 7.09017957 # MFI-2x2x2-P1.cif Si +49 1 15 2.05 8.60065032 2.59423263 4.255794 # MFI-2x2x2-P1.cif Si +50 1 15 2.05 6.26568468 3.44789973 2.41790661 # MFI-2x2x2-P1.cif Si +51 1 14 -1.025 2.5508028 18.8363934 3.4233714 # MFI-2x2x2-P1.cif O +52 1 14 -1.025 3.8362152 18.7309287 5.6355813 # MFI-2x2x2-P1.cif O +53 1 14 -1.025 5.9925846 18.7209792 7.0782687 # MFI-2x2x2-P1.cif O +54 1 14 -1.025 8.0708682 18.6831711 5.5459152 # MFI-2x2x2-P1.cif O +55 1 14 -1.025 7.7104722 18.8224641 2.9937771 # MFI-2x2x2-P1.cif O +56 1 14 -1.025 5.135643 18.7985853 3.399282 # MFI-2x2x2-P1.cif O +57 1 14 -1.025 2.5187676 3.1062339 3.5170524 # MFI-2x2x2-P1.cif O +58 1 14 -1.025 3.834213 3.0883248 5.7172176 # MFI-2x2x2-P1.cif O +59 1 14 -1.025 6.046644 3.0923046 7.0769304 # MFI-2x2x2-P1.cif O +60 1 14 -1.025 8.188998 3.2116986 5.6516409 # MFI-2x2x2-P1.cif O +61 1 14 -1.025 7.6704282 3.1400622 3.0861198 # MFI-2x2x2-P1.cif O +62 1 14 -1.025 5.1096144 3.1719006 3.4501374 # MFI-2x2x2-P1.cif O +63 1 14 -1.025 3.9102966 1.014849 4.1942322 # MFI-2x2x2-P1.cif O +64 1 14 -1.025 8.4733104 1.0327581 4.3240473 # MFI-2x2x2-P1.cif O +65 1 14 -1.025 1.6798458 17.3598876 1.4774832 # MFI-2x2x2-P1.cif O +66 1 14 -1.025 1.8300108 0.0338283 1.1562912 # MFI-2x2x2-P1.cif O +67 1 14 -1.025 1.962156 2.6147286 1.0184463 # MFI-2x2x2-P1.cif O +68 1 14 -1.025 6.2348508 17.3161098 1.5577812 # MFI-2x2x2-P1.cif O +69 1 14 -1.025 6.126732 19.8850707 1.2285594 # MFI-2x2x2-P1.cif O +70 1 14 -1.025 6.1047078 2.5689609 1.084023 # MFI-2x2x2-P1.cif O +71 1 14 -1.025 10.0850814 18.9000702 3.907836 # MFI-2x2x2-P1.cif O +72 1 14 -1.025 10.091088 3.0405672 3.9105126 # MFI-2x2x2-P1.cif O +73 1 14 -1.025 1.6177776 4.97475 1.953918 # MFI-2x2x2-P1.cif O +74 1 14 -1.025 6.2388552 4.97475 1.9565946 # MFI-2x2x2-P1.cif O +75 1 14 -1.025 4.2386574 4.97475 7.4663757 # MFI-2x2x2-P1.cif O +76 1 14 -1.025 7.838613 4.97475 7.5092013 # MFI-2x2x2-P1.cif O +77 1 15 2.05 18.46789236 8.8252065 11.18792034 # MFI-2x2x2-P1.cif Si +78 1 15 2.05 16.16095752 9.39789972 9.2249019 # MFI-2x2x2-P1.cif Si +79 1 15 2.05 15.59934042 8.73028827 6.2739504 # MFI-2x2x2-P1.cif Si +80 1 15 2.05 12.4566873 8.69626098 6.3341739 # MFI-2x2x2-P1.cif Si +81 1 15 2.05 11.43816816 9.40784922 9.17418033 # MFI-2x2x2-P1.cif Si +82 1 15 2.05 13.74330102 8.77625496 11.08353294 # MFI-2x2x2-P1.cif Si +83 1 15 2.05 18.4732983 13.3820775 11.07014994 # MFI-2x2x2-P1.cif Si +84 1 15 2.05 16.17337116 12.53955384 9.17377884 # MFI-2x2x2-P1.cif Si +85 1 15 2.05 15.52786188 13.38784821 6.27542253 # MFI-2x2x2-P1.cif Si +86 1 15 2.05 12.42525276 13.3940169 6.29282043 # MFI-2x2x2-P1.cif Si +87 1 15 2.05 11.42134968 12.54373263 9.127206 # MFI-2x2x2-P1.cif Si +88 1 15 2.05 13.75631532 13.39739973 10.96509339 # MFI-2x2x2-P1.cif Si +89 1 14 -1.025 17.4711972 8.8868934 9.9596286 # MFI-2x2x2-P1.cif O +90 1 14 -1.025 16.1857848 8.7814287 7.7474187 # MFI-2x2x2-P1.cif O +91 1 14 -1.025 14.0294154 8.7714792 6.3047313 # MFI-2x2x2-P1.cif O +92 1 14 -1.025 11.9511318 8.7336711 7.8370848 # MFI-2x2x2-P1.cif O +93 1 14 -1.025 12.3115278 8.8729641 10.3892229 # MFI-2x2x2-P1.cif O +94 1 14 -1.025 14.886357 8.8490853 9.983718 # MFI-2x2x2-P1.cif O +95 1 14 -1.025 17.5032324 13.0557339 9.8659476 # MFI-2x2x2-P1.cif O +96 1 14 -1.025 16.187787 13.0378248 7.6657824 # MFI-2x2x2-P1.cif O +97 1 14 -1.025 13.975356 13.0418046 6.3060696 # MFI-2x2x2-P1.cif O +98 1 14 -1.025 11.833002 13.1611986 7.7313591 # MFI-2x2x2-P1.cif O +99 1 14 -1.025 12.3515718 13.0895622 10.2968802 # MFI-2x2x2-P1.cif O +100 1 14 -1.025 14.9123856 13.1214006 9.9328626 # MFI-2x2x2-P1.cif O +101 1 14 -1.025 16.1117034 10.964349 9.1887678 # MFI-2x2x2-P1.cif O +102 1 14 -1.025 11.5486896 10.9822581 9.0589527 # MFI-2x2x2-P1.cif O +103 1 14 -1.025 18.3421542 7.4103876 11.9055168 # MFI-2x2x2-P1.cif O +104 1 14 -1.025 18.1919892 9.9833283 12.2267088 # MFI-2x2x2-P1.cif O +105 1 14 -1.025 18.059844 12.5642286 12.3645537 # MFI-2x2x2-P1.cif O +106 1 14 -1.025 13.7871492 7.3666098 11.8252188 # MFI-2x2x2-P1.cif O +107 1 14 -1.025 13.895268 9.9355707 12.1544406 # MFI-2x2x2-P1.cif O +108 1 14 -1.025 13.9172922 12.5184609 12.298977 # MFI-2x2x2-P1.cif O +109 1 14 -1.025 9.9369186 8.9505702 9.475164 # MFI-2x2x2-P1.cif O +110 1 14 -1.025 9.930912 12.9900672 9.4724874 # MFI-2x2x2-P1.cif O +111 1 14 -1.025 18.4042224 14.92425 11.429082 # MFI-2x2x2-P1.cif O +112 1 14 -1.025 13.7831448 14.92425 11.4264054 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MFI-2x2x2-P1.cif O +2298 1 14 -1.025 28.2029892 29.8823283 21.2307912 # MFI-2x2x2-P1.cif O +2299 1 14 -1.025 28.070844 32.4632286 21.0929463 # MFI-2x2x2-P1.cif O +2300 1 14 -1.025 23.7981492 27.2656098 21.6322812 # MFI-2x2x2-P1.cif O +2301 1 14 -1.025 23.906268 29.8345707 21.3030594 # MFI-2x2x2-P1.cif O +2302 1 14 -1.025 23.9282922 32.4174609 21.158523 # MFI-2x2x2-P1.cif O +2303 1 14 -1.025 39.9699186 28.8495702 23.982336 # MFI-2x2x2-P1.cif O +2304 1 14 -1.025 39.963912 32.8890672 23.9850126 # MFI-2x2x2-P1.cif O +2305 2 18 -0.3256 24.29776467 34.93682946 3.873278526 # CO2 O_co2 +2306 2 17 0.6512 24.80943309 34.81804831 4.907535007 # CO2 C_co2 +2307 2 18 -0.3256 25.3211015 34.69926715 5.941791488 # CO2 O_co2 +2308 3 18 -0.3256 1.04894329 17.92491583 6.378785804 # CO2 O_co2 +2309 3 17 0.6512 1.49345185 17.07336069 5.728504339 # CO2 C_co2 +2310 3 18 -0.3256 1.93796041 16.22180556 5.078222873 # CO2 O_co2 +2311 4 18 -0.3256 39.70396101 29.46215369 20.27037331 # CO2 O_co2 +2312 4 17 0.6512 39.41254883 28.35294864 20.09618064 # CO2 C_co2 +2313 4 18 -0.3256 39.12113664 27.24374358 19.92198798 # CO2 O_co2 +2314 5 18 -0.3256 14.19467812 4.923427528 20.54966768 # CO2 O_co2 +2315 5 17 0.6512 14.63221332 4.73823865 21.60790585 # CO2 C_co2 +2316 5 18 -0.3256 15.06974853 4.553049772 22.66614402 # CO2 O_co2 +2317 6 18 -0.3256 18.54453492 5.888100394 8.739687137 # CO2 O_co2 +2318 6 17 0.6512 19.51091934 6.259855218 8.216715335 # CO2 C_co2 +2319 6 18 -0.3256 20.47730376 6.631610042 7.693743534 # CO2 O_co2 +2320 7 18 -0.3256 3.971113677 24.93686209 12.96929527 # CO2 O_co2 +2321 7 17 0.6512 4.441974321 25.06095559 11.91644625 # CO2 C_co2 +2322 7 18 -0.3256 4.912834964 25.1850491 10.86359723 # CO2 O_co2 +2323 8 18 -0.3256 30.10922211 7.609568645 13.89113256 # CO2 O_co2 +2324 8 17 0.6512 30.04053664 8.610041283 13.30809156 # CO2 C_co2 +2325 8 18 -0.3256 29.97185117 9.610513921 12.72505056 # CO2 O_co2 +2326 9 18 -0.3256 15.72470148 35.90027402 14.59526109 # CO2 O_co2 +2327 9 17 0.6512 15.25448738 35.16661637 15.36092757 # CO2 C_co2 +2328 9 18 -0.3256 14.78427328 34.43295872 16.12659405 # CO2 O_co2 +2329 10 18 -0.3256 19.51000824 20.21340131 7.061061894 # CO2 O_co2 +2330 10 17 0.6512 20.13599735 20.45613786 6.115114429 # CO2 C_co2 +2331 10 18 -0.3256 20.76198645 20.69887441 5.169166964 # CO2 O_co2 +2332 11 18 -0.3256 0.399651524 6.065336183 22.68145136 # CO2 O_co2 +2333 11 17 0.6512 1.321081447 5.661866927 23.25918785 # CO2 C_co2 +2334 11 18 -0.3256 2.242511369 5.25839767 23.83692435 # CO2 O_co2 +2335 12 18 -0.3256 10.89890121 25.85771773 9.182532539 # CO2 O_co2 +2336 12 17 0.6512 10.90406302 25.62223861 10.31836833 # CO2 C_co2 +2337 12 18 -0.3256 10.90922482 25.38675948 11.45420411 # CO2 O_co2 +2338 13 18 -0.3256 1.320055655 28.46811942 6.2034728 # CO2 O_co2 +2339 13 17 0.6512 0.9554377516 27.46807805 6.664527081 # CO2 C_co2 +2340 13 18 -0.3256 0.5908198486 26.46803669 7.125581363 # CO2 O_co2 diff --git a/Examples/MPS/2/Restart/System_0/previous_restartfile b/Examples/MPS/2/Restart/System_0/previous_restartfile new file mode 100644 index 0000000..7cdd86f --- /dev/null +++ b/Examples/MPS/2/Restart/System_0/previous_restartfile @@ -0,0 +1,257 @@ +Cell info: +======================================================================== +number-of-unit-cells: 1 1 1 +unit-cell-vector-a: 40.044 0 0 +unit-cell-vector-b: 2.43692e-15 39.798 0 +unit-cell-vector-c: 1.63894e-15 1.63894e-15 26.766 + +cell-vector-a: 40.044 0 0 +cell-vector-b: 2.43692e-15 39.798 0 +cell-vector-c: 1.63894e-15 1.63894e-15 26.766 + +cell-lengths: 40.044 39.798 26.766 +cell-angles: 90 90 90 + + +Maximum changes for MC-moves: +======================================================================== +Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 0.500000 + + +Components: 1 (Adsorbates 12, Cations 0) +======================================================================== +Components 0 (CO2) + +Maximum-translation-change component 0: 0.541654 0.538326 0.362049 +Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 +Maximum-rotation-change component 0: 0.429094 0.429094 0.429094 + +Reactions: 0 + +Component: 0 Adsorbate 12 molecules of CO2 +------------------------------------------------------------------------ +Adsorbate-atom-position: 0 0 24.2977646699477 34.9368294640463 3.87327852550704 +Adsorbate-atom-position: 0 1 24.8094330862206 34.8180483087152 4.90753500671808 +Adsorbate-atom-position: 0 2 25.3211015024934 34.699267153384 5.94179148792907 +Adsorbate-atom-position: 1 0 1.04894329003796 17.9249158335667 6.37878580447967 +Adsorbate-atom-position: 1 1 1.49345185023413 17.0733606943152 5.72850433870757 +Adsorbate-atom-position: 1 2 1.93796041043029 16.2218055550636 5.07822287293557 +Adsorbate-atom-position: 2 0 39.7039610109255 29.4621536920621 20.270373306581 +Adsorbate-atom-position: 2 1 39.4125488251652 28.3529486368755 20.0961806444536 +Adsorbate-atom-position: 2 2 39.1211366394049 27.243743581689 19.9219879823263 +Adsorbate-atom-position: 3 0 14.1946781199078 4.92342752807985 20.5496676785706 +Adsorbate-atom-position: 3 1 14.6322133224665 4.73823865005872 21.6079058492955 +Adsorbate-atom-position: 3 2 15.069748525025 4.55304977203755 22.6661440200204 +Adsorbate-atom-position: 4 0 18.5445349190275 5.88810039393422 8.73968713675052 +Adsorbate-atom-position: 4 1 19.5109193382068 6.25985521801982 8.21671533527693 +Adsorbate-atom-position: 4 2 20.4773037573861 6.63161004210537 7.69374353380327 +Adsorbate-atom-position: 5 0 3.97111367695888 24.9368620923074 12.9692952705983 +Adsorbate-atom-position: 5 1 4.44197432060251 25.0609555944598 11.9164462515119 +Adsorbate-atom-position: 5 2 4.91283496424607 25.1850490966122 10.8635972324256 +Adsorbate-atom-position: 6 0 30.1092221061314 7.60956864470875 13.8911325610667 +Adsorbate-atom-position: 6 1 30.0405366375605 8.61004128298573 13.3080915621084 +Adsorbate-atom-position: 6 2 29.9718511689896 9.61051392126263 12.72505056315 +Adsorbate-atom-position: 7 0 15.7247014801208 35.9002740222477 14.595261094803 +Adsorbate-atom-position: 7 1 15.2544873820532 35.1666163703757 15.3609275703836 +Adsorbate-atom-position: 7 2 14.7842732839857 34.4329587185037 16.1265940459643 +Adsorbate-atom-position: 8 0 19.5100082403155 20.2134013102439 7.06106189360826 +Adsorbate-atom-position: 8 1 20.1359973462158 20.4561378601499 6.11511442855857 +Adsorbate-atom-position: 8 2 20.7619864521159 20.698874410056 5.16916696350887 +Adsorbate-atom-position: 9 0 0.399651523999708 6.06533618308293 22.6814513594087 +Adsorbate-atom-position: 9 1 1.32108144654515 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+Adsorbate-atom-force: 11 0 0 0 0 +Adsorbate-atom-force: 11 1 0 0 0 +Adsorbate-atom-force: 11 2 0 0 0 +Adsorbate-atom-charge: 0 0 -0.3256 +Adsorbate-atom-charge: 0 1 0.6512 +Adsorbate-atom-charge: 0 2 -0.3256 +Adsorbate-atom-charge: 1 0 -0.3256 +Adsorbate-atom-charge: 1 1 0.6512 +Adsorbate-atom-charge: 1 2 -0.3256 +Adsorbate-atom-charge: 2 0 -0.3256 +Adsorbate-atom-charge: 2 1 0.6512 +Adsorbate-atom-charge: 2 2 -0.3256 +Adsorbate-atom-charge: 3 0 -0.3256 +Adsorbate-atom-charge: 3 1 0.6512 +Adsorbate-atom-charge: 3 2 -0.3256 +Adsorbate-atom-charge: 4 0 -0.3256 +Adsorbate-atom-charge: 4 1 0.6512 +Adsorbate-atom-charge: 4 2 -0.3256 +Adsorbate-atom-charge: 5 0 -0.3256 +Adsorbate-atom-charge: 5 1 0.6512 +Adsorbate-atom-charge: 5 2 -0.3256 +Adsorbate-atom-charge: 6 0 -0.3256 +Adsorbate-atom-charge: 6 1 0.6512 +Adsorbate-atom-charge: 6 2 -0.3256 +Adsorbate-atom-charge: 7 0 -0.3256 +Adsorbate-atom-charge: 7 1 0.6512 +Adsorbate-atom-charge: 7 2 -0.3256 +Adsorbate-atom-charge: 8 0 -0.3256 +Adsorbate-atom-charge: 8 1 0.6512 +Adsorbate-atom-charge: 8 2 -0.3256 +Adsorbate-atom-charge: 9 0 -0.3256 +Adsorbate-atom-charge: 9 1 0.6512 +Adsorbate-atom-charge: 9 2 -0.3256 +Adsorbate-atom-charge: 10 0 -0.3256 +Adsorbate-atom-charge: 10 1 0.6512 +Adsorbate-atom-charge: 10 2 -0.3256 +Adsorbate-atom-charge: 11 0 -0.3256 +Adsorbate-atom-charge: 11 1 0.6512 +Adsorbate-atom-charge: 11 2 -0.3256 +Adsorbate-atom-scaling: 0 0 1 +Adsorbate-atom-scaling: 0 1 1 +Adsorbate-atom-scaling: 0 2 1 +Adsorbate-atom-scaling: 1 0 1 +Adsorbate-atom-scaling: 1 1 1 +Adsorbate-atom-scaling: 1 2 1 +Adsorbate-atom-scaling: 2 0 1 +Adsorbate-atom-scaling: 2 1 1 +Adsorbate-atom-scaling: 2 2 1 +Adsorbate-atom-scaling: 3 0 1 +Adsorbate-atom-scaling: 3 1 1 +Adsorbate-atom-scaling: 3 2 1 +Adsorbate-atom-scaling: 4 0 1 +Adsorbate-atom-scaling: 4 1 1 +Adsorbate-atom-scaling: 4 2 1 +Adsorbate-atom-scaling: 5 0 1 +Adsorbate-atom-scaling: 5 1 1 +Adsorbate-atom-scaling: 5 2 1 +Adsorbate-atom-scaling: 6 0 1 +Adsorbate-atom-scaling: 6 1 1 +Adsorbate-atom-scaling: 6 2 1 +Adsorbate-atom-scaling: 7 0 1 +Adsorbate-atom-scaling: 7 1 1 +Adsorbate-atom-scaling: 7 2 1 +Adsorbate-atom-scaling: 8 0 1 +Adsorbate-atom-scaling: 8 1 1 +Adsorbate-atom-scaling: 8 2 1 +Adsorbate-atom-scaling: 9 0 1 +Adsorbate-atom-scaling: 9 1 1 +Adsorbate-atom-scaling: 9 2 1 +Adsorbate-atom-scaling: 10 0 1 +Adsorbate-atom-scaling: 10 1 1 +Adsorbate-atom-scaling: 10 2 1 +Adsorbate-atom-scaling: 11 0 1 +Adsorbate-atom-scaling: 11 1 1 +Adsorbate-atom-scaling: 11 2 1 +Adsorbate-atom-fixed: 0 0 0 0 0 +Adsorbate-atom-fixed: 0 1 0 0 0 +Adsorbate-atom-fixed: 0 2 0 0 0 +Adsorbate-atom-fixed: 1 0 0 0 0 +Adsorbate-atom-fixed: 1 1 0 0 0 +Adsorbate-atom-fixed: 1 2 0 0 0 +Adsorbate-atom-fixed: 2 0 0 0 0 +Adsorbate-atom-fixed: 2 1 0 0 0 +Adsorbate-atom-fixed: 2 2 0 0 0 +Adsorbate-atom-fixed: 3 0 0 0 0 +Adsorbate-atom-fixed: 3 1 0 0 0 +Adsorbate-atom-fixed: 3 2 0 0 0 +Adsorbate-atom-fixed: 4 0 0 0 0 +Adsorbate-atom-fixed: 4 1 0 0 0 +Adsorbate-atom-fixed: 4 2 0 0 0 +Adsorbate-atom-fixed: 5 0 0 0 0 +Adsorbate-atom-fixed: 5 1 0 0 0 +Adsorbate-atom-fixed: 5 2 0 0 0 +Adsorbate-atom-fixed: 6 0 0 0 0 +Adsorbate-atom-fixed: 6 1 0 0 0 +Adsorbate-atom-fixed: 6 2 0 0 0 +Adsorbate-atom-fixed: 7 0 0 0 0 +Adsorbate-atom-fixed: 7 1 0 0 0 +Adsorbate-atom-fixed: 7 2 0 0 0 +Adsorbate-atom-fixed: 8 0 0 0 0 +Adsorbate-atom-fixed: 8 1 0 0 0 +Adsorbate-atom-fixed: 8 2 0 0 0 +Adsorbate-atom-fixed: 9 0 0 0 0 +Adsorbate-atom-fixed: 9 1 0 0 0 +Adsorbate-atom-fixed: 9 2 0 0 0 +Adsorbate-atom-fixed: 10 0 0 0 0 +Adsorbate-atom-fixed: 10 1 0 0 0 +Adsorbate-atom-fixed: 10 2 0 0 0 +Adsorbate-atom-fixed: 11 0 0 0 0 +Adsorbate-atom-fixed: 11 1 0 0 0 +Adsorbate-atom-fixed: 11 2 0 0 0 diff --git a/Examples/MPS/2/Restart/System_0/restartfile b/Examples/MPS/2/Restart/System_0/restartfile index e3c2427..7cdd86f 100644 --- a/Examples/MPS/2/Restart/System_0/restartfile +++ b/Examples/MPS/2/Restart/System_0/restartfile @@ -27,75 +27,54 @@ Target-box-shape-change: 0.500000 Target-Gibbs-volume-change: 0.500000 -Components: 1 (Adsorbates 19, Cations 0) +Components: 1 (Adsorbates 12, Cations 0) ======================================================================== Components 0 (CO2) -Maximum-translation-change component 0: 0.731339 0.726846 0.488838 +Maximum-translation-change component 0: 0.541654 0.538326 0.362049 Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 -Maximum-rotation-change component 0: 0.707752 0.707752 0.707752 +Maximum-rotation-change component 0: 0.429094 0.429094 0.429094 Reactions: 0 -Component: 0 Adsorbate 19 molecules of CO2 +Component: 0 Adsorbate 12 molecules of CO2 ------------------------------------------------------------------------ -Adsorbate-atom-position: 0 0 34.3988761324517 15.5152354128336 3.50554845398656 -Adsorbate-atom-position: 0 1 34.9148000721894 15.3663599502098 2.47731765059948 -Adsorbate-atom-position: 0 2 35.4307240119271 15.2174844875862 1.44908684721234 -Adsorbate-atom-position: 1 0 10.2694855643864 38.6526476126433 26.8112515439694 -Adsorbate-atom-position: 1 1 10.731775242196 37.8283826289972 27.4839145283275 -Adsorbate-atom-position: 1 2 11.1940649200055 37.0041176453512 28.1565775126858 -Adsorbate-atom-position: 2 0 15.5212547094878 4.51642240588763 9.98979987663197 -Adsorbate-atom-position: 2 1 14.8767518751538 4.22803195066758 9.06944829062072 -Adsorbate-atom-position: 2 2 14.2322490408198 3.93964149544735 8.1490967046095 -Adsorbate-atom-position: 3 0 6.47865622038754 16.4321880168946 4.57460654187423 -Adsorbate-atom-position: 3 1 6.56691857683545 15.3635156978299 5.01704210882049 -Adsorbate-atom-position: 3 2 6.65518093328323 14.2948433787651 5.45947767576666 -Adsorbate-atom-position: 4 0 25.0651275214809 4.05605867082551 11.8470664409553 -Adsorbate-atom-position: 4 1 25.2994946249129 4.91915121982034 11.1083220245985 -Adsorbate-atom-position: 4 2 25.533861728345 5.78224376881516 10.3695776082416 -Adsorbate-atom-position: 5 0 30.5912028950315 9.31551441811603 13.7835207154886 -Adsorbate-atom-position: 5 1 30.0721942534468 10.1254254799253 13.135235205918 -Adsorbate-atom-position: 5 2 29.553185611862 10.9353365417345 12.4869496963472 -Adsorbate-atom-position: 6 0 25.5664651824266 15.3171175203997 18.6419740694148 -Adsorbate-atom-position: 6 1 25.067050030439 14.688810663628 17.8044688457303 -Adsorbate-atom-position: 6 2 24.5676348784512 14.0605038068563 16.9669636220459 -Adsorbate-atom-position: 7 0 22.423122853488 25.3086969940192 10.4044748332265 -Adsorbate-atom-position: 7 1 21.786970079034 25.0822439305177 11.3476761148124 -Adsorbate-atom-position: 7 2 21.1508173045798 24.855790867016 12.2908773963981 -Adsorbate-atom-position: 8 0 9.27897259281699 15.392828482355 15.2249633528653 -Adsorbate-atom-position: 8 1 8.86473795470057 15.4116662693901 16.3083168512047 -Adsorbate-atom-position: 8 2 8.450503316584 15.4305040564253 17.391670349544 -Adsorbate-atom-position: 9 0 29.979757754173 19.0281431474071 11.7149265450018 -Adsorbate-atom-position: 9 1 29.8674085726561 18.8731804826028 12.8590262932446 -Adsorbate-atom-position: 9 2 29.7550593911394 18.7182178177985 14.0031260414874 -Adsorbate-atom-position: 10 0 21.5588843006647 4.60983867619917 23.9249961204348 -Adsorbate-atom-position: 10 1 20.7910722137867 5.21284883088367 23.2985431273128 -Adsorbate-atom-position: 10 2 20.0232601269088 5.81585898556833 22.672090134191 -Adsorbate-atom-position: 11 0 16.3051770831554 24.9932052275081 8.97054121611973 -Adsorbate-atom-position: 11 1 15.3943687429805 25.1411903426722 8.26759842103784 -Adsorbate-atom-position: 11 2 14.4835604028056 25.2891754578364 7.56465562595579 -Adsorbate-atom-position: 12 0 33.8145153192618 26.0002441513367 7.74302653719689 -Adsorbate-atom-position: 12 1 34.0400811829256 24.8709674080916 7.8825044147095 -Adsorbate-atom-position: 12 2 34.2656470465892 23.7416906648465 8.0219822922222 -Adsorbate-atom-position: 13 0 9.63087632138043 24.4797724230475 13.0471287689922 -Adsorbate-atom-position: 13 1 9.93997225477062 25.5782186829681 13.2556366058423 -Adsorbate-atom-position: 13 2 10.2490681881609 26.6766649428888 13.4641444426925 -Adsorbate-atom-position: 14 0 29.1636083747165 0.831414775753121 1.32702418854042 -Adsorbate-atom-position: 14 1 29.6818053957294 0.406965949562417 0.379968202149587 -Adsorbate-atom-position: 14 2 30.2000024167421 -0.0174828766284274 -0.567087784241291 -Adsorbate-atom-position: 15 0 9.40024877837684 37.2385985210718 12.9348803838747 -Adsorbate-atom-position: 15 1 9.40009074554687 36.1032162522146 12.6971682079343 -Adsorbate-atom-position: 15 2 9.39993271271673 34.9678339833574 12.4594560319938 -Adsorbate-atom-position: 16 0 40.285396805396 35.7715015586183 17.0759592227139 -Adsorbate-atom-position: 16 1 41.4280898851348 35.70540888345 17.2643319484633 -Adsorbate-atom-position: 16 2 42.5707829648736 35.6393162082817 17.4527046742125 -Adsorbate-atom-position: 17 0 20.8072650250919 28.7641173646655 19.2997141812321 -Adsorbate-atom-position: 17 1 20.4212375552089 29.3831575185262 20.2015856135349 -Adsorbate-atom-position: 17 2 20.0352100853261 30.0021976723869 21.1034570458378 -Adsorbate-atom-position: 18 0 30.9064359882001 24.126499482536 0.186529941500411 -Adsorbate-atom-position: 18 1 29.9246763372986 24.3003298923652 -0.40637053621943 -Adsorbate-atom-position: 18 2 28.9429166863972 24.4741603021942 -0.999271013939353 +Adsorbate-atom-position: 0 0 24.2977646699477 34.9368294640463 3.87327852550704 +Adsorbate-atom-position: 0 1 24.8094330862206 34.8180483087152 4.90753500671808 +Adsorbate-atom-position: 0 2 25.3211015024934 34.699267153384 5.94179148792907 +Adsorbate-atom-position: 1 0 1.04894329003796 17.9249158335667 6.37878580447967 +Adsorbate-atom-position: 1 1 1.49345185023413 17.0733606943152 5.72850433870757 +Adsorbate-atom-position: 1 2 1.93796041043029 16.2218055550636 5.07822287293557 +Adsorbate-atom-position: 2 0 39.7039610109255 29.4621536920621 20.270373306581 +Adsorbate-atom-position: 2 1 39.4125488251652 28.3529486368755 20.0961806444536 +Adsorbate-atom-position: 2 2 39.1211366394049 27.243743581689 19.9219879823263 +Adsorbate-atom-position: 3 0 14.1946781199078 4.92342752807985 20.5496676785706 +Adsorbate-atom-position: 3 1 14.6322133224665 4.73823865005872 21.6079058492955 +Adsorbate-atom-position: 3 2 15.069748525025 4.55304977203755 22.6661440200204 +Adsorbate-atom-position: 4 0 18.5445349190275 5.88810039393422 8.73968713675052 +Adsorbate-atom-position: 4 1 19.5109193382068 6.25985521801982 8.21671533527693 +Adsorbate-atom-position: 4 2 20.4773037573861 6.63161004210537 7.69374353380327 +Adsorbate-atom-position: 5 0 3.97111367695888 24.9368620923074 12.9692952705983 +Adsorbate-atom-position: 5 1 4.44197432060251 25.0609555944598 11.9164462515119 +Adsorbate-atom-position: 5 2 4.91283496424607 25.1850490966122 10.8635972324256 +Adsorbate-atom-position: 6 0 30.1092221061314 7.60956864470875 13.8911325610667 +Adsorbate-atom-position: 6 1 30.0405366375605 8.61004128298573 13.3080915621084 +Adsorbate-atom-position: 6 2 29.9718511689896 9.61051392126263 12.72505056315 +Adsorbate-atom-position: 7 0 15.7247014801208 35.9002740222477 14.595261094803 +Adsorbate-atom-position: 7 1 15.2544873820532 35.1666163703757 15.3609275703836 +Adsorbate-atom-position: 7 2 14.7842732839857 34.4329587185037 16.1265940459643 +Adsorbate-atom-position: 8 0 19.5100082403155 20.2134013102439 7.06106189360826 +Adsorbate-atom-position: 8 1 20.1359973462158 20.4561378601499 6.11511442855857 +Adsorbate-atom-position: 8 2 20.7619864521159 20.698874410056 5.16916696350887 +Adsorbate-atom-position: 9 0 0.399651523999708 6.06533618308293 22.6814513594087 +Adsorbate-atom-position: 9 1 1.32108144654515 5.66186692668808 23.2591878538264 +Adsorbate-atom-position: 9 2 2.24251136909059 5.25839767029321 23.836924348244 +Adsorbate-atom-position: 10 0 10.8989012125167 25.85771773379 9.18253253940611 +Adsorbate-atom-position: 10 1 10.9040630153149 25.6222386068843 10.3183683270901 +Adsorbate-atom-position: 10 2 10.9092248181131 25.3867594799786 11.454204114774 +Adsorbate-atom-position: 11 0 1.32005565460215 28.4681194176572 6.20347279970882 +Adsorbate-atom-position: 11 1 0.955437751607855 27.4680780514356 6.66452708139562 +Adsorbate-atom-position: 11 2 0.590819848613624 26.4680366852141 7.12558136308248 Adsorbate-atom-velocity: 0 0 0 0 0 Adsorbate-atom-velocity: 0 1 0 0 0 Adsorbate-atom-velocity: 0 2 0 0 0 @@ -132,27 +111,6 @@ Adsorbate-atom-velocity: 10 2 0 0 0 Adsorbate-atom-velocity: 11 0 0 0 0 Adsorbate-atom-velocity: 11 1 0 0 0 Adsorbate-atom-velocity: 11 2 0 0 0 -Adsorbate-atom-velocity: 12 0 0 0 0 -Adsorbate-atom-velocity: 12 1 0 0 0 -Adsorbate-atom-velocity: 12 2 0 0 0 -Adsorbate-atom-velocity: 13 0 0 0 0 -Adsorbate-atom-velocity: 13 1 0 0 0 -Adsorbate-atom-velocity: 13 2 0 0 0 -Adsorbate-atom-velocity: 14 0 0 0 0 -Adsorbate-atom-velocity: 14 1 0 0 0 -Adsorbate-atom-velocity: 14 2 0 0 0 -Adsorbate-atom-velocity: 15 0 0 0 0 -Adsorbate-atom-velocity: 15 1 0 0 0 -Adsorbate-atom-velocity: 15 2 0 0 0 -Adsorbate-atom-velocity: 16 0 0 0 0 -Adsorbate-atom-velocity: 16 1 0 0 0 -Adsorbate-atom-velocity: 16 2 0 0 0 -Adsorbate-atom-velocity: 17 0 0 0 0 -Adsorbate-atom-velocity: 17 1 0 0 0 -Adsorbate-atom-velocity: 17 2 0 0 0 -Adsorbate-atom-velocity: 18 0 0 0 0 -Adsorbate-atom-velocity: 18 1 0 0 0 -Adsorbate-atom-velocity: 18 2 0 0 0 Adsorbate-atom-force: 0 0 0 0 0 Adsorbate-atom-force: 0 1 0 0 0 Adsorbate-atom-force: 0 2 0 0 0 @@ -189,27 +147,6 @@ Adsorbate-atom-force: 10 2 0 0 0 Adsorbate-atom-force: 11 0 0 0 0 Adsorbate-atom-force: 11 1 0 0 0 Adsorbate-atom-force: 11 2 0 0 0 -Adsorbate-atom-force: 12 0 0 0 0 -Adsorbate-atom-force: 12 1 0 0 0 -Adsorbate-atom-force: 12 2 0 0 0 -Adsorbate-atom-force: 13 0 0 0 0 -Adsorbate-atom-force: 13 1 0 0 0 -Adsorbate-atom-force: 13 2 0 0 0 -Adsorbate-atom-force: 14 0 0 0 0 -Adsorbate-atom-force: 14 1 0 0 0 -Adsorbate-atom-force: 14 2 0 0 0 -Adsorbate-atom-force: 15 0 0 0 0 -Adsorbate-atom-force: 15 1 0 0 0 -Adsorbate-atom-force: 15 2 0 0 0 -Adsorbate-atom-force: 16 0 0 0 0 -Adsorbate-atom-force: 16 1 0 0 0 -Adsorbate-atom-force: 16 2 0 0 0 -Adsorbate-atom-force: 17 0 0 0 0 -Adsorbate-atom-force: 17 1 0 0 0 -Adsorbate-atom-force: 17 2 0 0 0 -Adsorbate-atom-force: 18 0 0 0 0 -Adsorbate-atom-force: 18 1 0 0 0 -Adsorbate-atom-force: 18 2 0 0 0 Adsorbate-atom-charge: 0 0 -0.3256 Adsorbate-atom-charge: 0 1 0.6512 Adsorbate-atom-charge: 0 2 -0.3256 @@ -246,27 +183,6 @@ Adsorbate-atom-charge: 10 2 -0.3256 Adsorbate-atom-charge: 11 0 -0.3256 Adsorbate-atom-charge: 11 1 0.6512 Adsorbate-atom-charge: 11 2 -0.3256 -Adsorbate-atom-charge: 12 0 -0.3256 -Adsorbate-atom-charge: 12 1 0.6512 -Adsorbate-atom-charge: 12 2 -0.3256 -Adsorbate-atom-charge: 13 0 -0.3256 -Adsorbate-atom-charge: 13 1 0.6512 -Adsorbate-atom-charge: 13 2 -0.3256 -Adsorbate-atom-charge: 14 0 -0.3256 -Adsorbate-atom-charge: 14 1 0.6512 -Adsorbate-atom-charge: 14 2 -0.3256 -Adsorbate-atom-charge: 15 0 -0.3256 -Adsorbate-atom-charge: 15 1 0.6512 -Adsorbate-atom-charge: 15 2 -0.3256 -Adsorbate-atom-charge: 16 0 -0.3256 -Adsorbate-atom-charge: 16 1 0.6512 -Adsorbate-atom-charge: 16 2 -0.3256 -Adsorbate-atom-charge: 17 0 -0.3256 -Adsorbate-atom-charge: 17 1 0.6512 -Adsorbate-atom-charge: 17 2 -0.3256 -Adsorbate-atom-charge: 18 0 -0.3256 -Adsorbate-atom-charge: 18 1 0.6512 -Adsorbate-atom-charge: 18 2 -0.3256 Adsorbate-atom-scaling: 0 0 1 Adsorbate-atom-scaling: 0 1 1 Adsorbate-atom-scaling: 0 2 1 @@ -303,27 +219,6 @@ Adsorbate-atom-scaling: 10 2 1 Adsorbate-atom-scaling: 11 0 1 Adsorbate-atom-scaling: 11 1 1 Adsorbate-atom-scaling: 11 2 1 -Adsorbate-atom-scaling: 12 0 1 -Adsorbate-atom-scaling: 12 1 1 -Adsorbate-atom-scaling: 12 2 1 -Adsorbate-atom-scaling: 13 0 1 -Adsorbate-atom-scaling: 13 1 1 -Adsorbate-atom-scaling: 13 2 1 -Adsorbate-atom-scaling: 14 0 1 -Adsorbate-atom-scaling: 14 1 1 -Adsorbate-atom-scaling: 14 2 1 -Adsorbate-atom-scaling: 15 0 1 -Adsorbate-atom-scaling: 15 1 1 -Adsorbate-atom-scaling: 15 2 1 -Adsorbate-atom-scaling: 16 0 1 -Adsorbate-atom-scaling: 16 1 1 -Adsorbate-atom-scaling: 16 2 1 -Adsorbate-atom-scaling: 17 0 1 -Adsorbate-atom-scaling: 17 1 1 -Adsorbate-atom-scaling: 17 2 1 -Adsorbate-atom-scaling: 18 0 1 -Adsorbate-atom-scaling: 18 1 1 -Adsorbate-atom-scaling: 18 2 1 Adsorbate-atom-fixed: 0 0 0 0 0 Adsorbate-atom-fixed: 0 1 0 0 0 Adsorbate-atom-fixed: 0 2 0 0 0 @@ -360,24 +255,3 @@ Adsorbate-atom-fixed: 10 2 0 0 0 Adsorbate-atom-fixed: 11 0 0 0 0 Adsorbate-atom-fixed: 11 1 0 0 0 Adsorbate-atom-fixed: 11 2 0 0 0 -Adsorbate-atom-fixed: 12 0 0 0 0 -Adsorbate-atom-fixed: 12 1 0 0 0 -Adsorbate-atom-fixed: 12 2 0 0 0 -Adsorbate-atom-fixed: 13 0 0 0 0 -Adsorbate-atom-fixed: 13 1 0 0 0 -Adsorbate-atom-fixed: 13 2 0 0 0 -Adsorbate-atom-fixed: 14 0 0 0 0 -Adsorbate-atom-fixed: 14 1 0 0 0 -Adsorbate-atom-fixed: 14 2 0 0 0 -Adsorbate-atom-fixed: 15 0 0 0 0 -Adsorbate-atom-fixed: 15 1 0 0 0 -Adsorbate-atom-fixed: 15 2 0 0 0 -Adsorbate-atom-fixed: 16 0 0 0 0 -Adsorbate-atom-fixed: 16 1 0 0 0 -Adsorbate-atom-fixed: 16 2 0 0 0 -Adsorbate-atom-fixed: 17 0 0 0 0 -Adsorbate-atom-fixed: 17 1 0 0 0 -Adsorbate-atom-fixed: 17 2 0 0 0 -Adsorbate-atom-fixed: 18 0 0 0 0 -Adsorbate-atom-fixed: 18 1 0 0 0 -Adsorbate-atom-fixed: 18 2 0 0 0 diff --git a/Examples/MPS/2/result b/Examples/MPS/2/result index 5c4e97b..78ed3a2 100644 --- a/Examples/MPS/2/result +++ b/Examples/MPS/2/result @@ -1,5 +1,6 @@ There are 1 simulations running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- C lennard-jones 52.83 3.43 H lennard-jones 22.14 2.57 N lennard-jones 34.72 3.26 @@ -18,2257 +19,2973 @@ Si lennard-Jones 22.0 2.30 CH4 lennard-jones 158.5 3.72 C_co2 lennard-jones 29.933 2.745 O_co2 lennard-jones 85.671 3.017 -NumberofDefinition: 18, Mx_shift: 324 -Name: C, 0.0000000000, 12.0000000000, 0.0000000000, 0.0000000000 -Name: H, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000 -Name: N, 0.0000000000, 14.0000000000, 0.0000000000, 0.0000000000 -Name: P, 0.0000000000, 30.9700000000, 0.0000000000, 0.0000000000 -Name: Ni, 0.0000000000, 58.6934000000, 0.0000000000, 0.0000000000 -Name: Ht, 0.0000000000, 1.0007940000, 0.0000000000, 0.0000000000 -Name: OT, 0.0000000000, 15.9994000000, 0.0000000000, 0.0000000000 -Name: Op, 0.0000000000, 15.9994000000, 0.0000000000, 0.0000000000 -Name: Ow, 0.0000000000, 15.9994000000, 0.0000000000, 0.0000000000 -Name: Hw, 0.0000000000, 1.0007940000, 0.5200000000, 0.0000000000 -Name: Lw, 0.0000000000, 0.0000000000, -1.0400000000, 0.0000000000 -Name: Zr, 0.0000000000, 65.0000000000, 0.0000000000, 0.0000000000 -Name: Cl, 0.0000000000, 14.0000000000, 0.0000000000, 0.0000000000 -Name: O, 0.0000000000, 15.9990000000, -1.0250000000, 0.0000000000 -Name: Si, 0.0000000000, 28.0855000000, 2.0500000000, 0.0000000000 -Name: CH4, 0.0000000000, 16.0424600000, 0.0000000000, 0.0000000000 -Name: C_co2, 0.0000000000, 12.0000000000, 0.6512000000, 0.0000000000 -Name: O_co2, 0.0000000000, 15.9994000000, -0.3256000000, 0.0000000000 -found flag -Random Seed is 2.00000 -line is 19, Allocate space for adsorbate is 10240 -found SameFrameworkEverySimulation flag -found nochargeflag -Using Max Steps for a cycle! -Box Pointer Pressure = 0.00000 -======================================== -==== Working on Simulation box 0 ====== -======================================== +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: C, Name_j: C, ep: 43.9252786154, sig: 3.4300000000, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: C, Name_j: H, ep: 28.4356413395, sig: 3.0000000000, shift: 0.0000000000 +i: 2, ii: 0, jj: 2, Name_i: C, Name_j: N, ep: 35.6093525823, sig: 3.3450000000, shift: 0.0000000000 +i: 3, ii: 0, jj: 3, Name_i: C, Name_j: P, ep: 74.8637911818, sig: 3.5600000000, shift: 0.0000000000 +i: 4, ii: 0, jj: 4, Name_i: C, Name_j: Ni, ep: 16.6053370558, sig: 2.9750000000, shift: 0.0000000000 +i: 5, ii: 0, jj: 5, Name_i: C, Name_j: Ht, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 6, ii: 0, jj: 6, Name_i: C, Name_j: OT, ep: 58.2794834488, sig: 3.2250000000, shift: 0.0000000000 +i: 7, ii: 0, jj: 7, Name_i: C, Name_j: Op, ep: 53.3729885071, sig: 3.2920000000, shift: 0.0000000000 +i: 8, ii: 0, jj: 8, Name_i: C, Name_j: Ow, ep: 53.3729885071, sig: 3.2920000000, shift: 0.0000000000 +i: 9, ii: 0, jj: 9, Name_i: C, Name_j: Hw, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 10, ii: 0, jj: 10, Name_i: C, Name_j: Lw, ep: 0.0000000000, sig: 1.7150000000, shift: 0.0000000000 +i: 11, ii: 0, jj: 11, Name_i: C, Name_j: Zr, ep: 35.6104294617, sig: 3.1065850000, shift: 0.0000000000 +i: 12, ii: 0, jj: 12, Name_i: C, Name_j: Cl, ep: 42.8781888542, sig: 3.8650000000, shift: 0.0000000000 +i: 13, ii: 0, jj: 13, Name_i: C, Name_j: O, ep: 43.9958947408, sig: 3.3650000000, shift: 0.0000000000 +i: 14, ii: 0, jj: 14, Name_i: C, Name_j: Si, ep: 28.3455938438, sig: 2.8650000000, shift: 0.0000000000 +i: 15, ii: 0, jj: 15, Name_i: C, Name_j: CH4, ep: 76.0832144377, sig: 3.5750000000, shift: 0.0000000000 +i: 16, ii: 0, jj: 16, Name_i: C, Name_j: C_co2, ep: 33.0635394083, sig: 3.0875000000, shift: 0.0000000000 +i: 17, ii: 0, jj: 17, Name_i: C, Name_j: O_co2, ep: 55.9359653596, sig: 3.2235000000, shift: 0.0000000000 +i: 19, ii: 1, jj: 1, Name_i: H, Name_j: H, ep: 18.4082087553, sig: 2.5700000000, shift: 0.0000000000 +i: 20, ii: 1, jj: 2, Name_i: H, Name_j: N, ep: 23.0522107151, sig: 2.9150000000, shift: 0.0000000000 +i: 21, ii: 1, jj: 3, Name_i: H, Name_j: P, ep: 48.4641186684, sig: 3.1300000000, shift: 0.0000000000 +i: 22, ii: 1, jj: 4, Name_i: H, Name_j: Ni, ep: 10.7496963872, sig: 2.5450000000, shift: 0.0000000000 +i: 23, ii: 1, jj: 5, Name_i: H, Name_j: Ht, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 24, ii: 1, jj: 6, Name_i: H, Name_j: OT, ep: 37.7280359064, sig: 2.7950000000, shift: 0.0000000000 +i: 25, ii: 1, jj: 7, Name_i: H, Name_j: Op, ep: 34.5517480195, sig: 2.8620000000, shift: 0.0000000000 +i: 26, ii: 1, jj: 8, Name_i: H, Name_j: Ow, ep: 34.5517480195, sig: 2.8620000000, shift: 0.0000000000 +i: 27, ii: 1, jj: 9, Name_i: H, Name_j: Hw, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 28, ii: 1, jj: 10, Name_i: H, Name_j: Lw, ep: 0.0000000000, sig: 1.2850000000, shift: 0.0000000000 +i: 29, ii: 1, jj: 11, Name_i: H, Name_j: Zr, ep: 23.0529078480, sig: 2.6765850000, shift: 0.0000000000 +i: 30, ii: 1, jj: 12, Name_i: H, Name_j: Cl, ep: 27.7577931883, sig: 3.4350000000, shift: 0.0000000000 +i: 31, ii: 1, jj: 13, Name_i: H, Name_j: O, ep: 28.4813556725, sig: 2.9350000000, shift: 0.0000000000 +i: 32, ii: 1, jj: 14, Name_i: H, Name_j: Si, ep: 18.3499152539, sig: 2.4350000000, shift: 0.0000000000 +i: 33, ii: 1, jj: 15, Name_i: H, Name_j: CH4, ep: 49.2535293094, sig: 3.1450000000, shift: 0.0000000000 +i: 34, ii: 1, jj: 16, Name_i: H, Name_j: C_co2, ep: 21.4041430735, sig: 2.6575000000, shift: 0.0000000000 +i: 35, ii: 1, jj: 17, Name_i: H, Name_j: O_co2, ep: 36.2109268076, sig: 2.7935000000, shift: 0.0000000000 +i: 38, ii: 2, jj: 2, Name_i: N, Name_j: N, ep: 28.8677962053, sig: 3.2600000000, shift: 0.0000000000 +i: 39, ii: 2, jj: 3, Name_i: N, Name_j: P, ep: 60.6905913832, sig: 3.4750000000, shift: 0.0000000000 +i: 40, ii: 2, jj: 4, Name_i: N, Name_j: Ni, ep: 13.4616175607, sig: 2.8900000000, shift: 0.0000000000 +i: 41, ii: 2, jj: 5, Name_i: N, Name_j: Ht, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 42, ii: 2, jj: 6, Name_i: N, Name_j: OT, ep: 47.2460218776, sig: 3.1400000000, shift: 0.0000000000 +i: 43, ii: 2, jj: 7, Name_i: N, Name_j: Op, ep: 43.2684236966, sig: 3.2070000000, shift: 0.0000000000 +i: 44, ii: 2, jj: 8, Name_i: N, Name_j: Ow, ep: 43.2684236966, sig: 3.2070000000, shift: 0.0000000000 +i: 45, ii: 2, jj: 9, Name_i: N, Name_j: Hw, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 46, ii: 2, jj: 10, Name_i: N, Name_j: Lw, ep: 0.0000000000, sig: 1.6300000000, shift: 0.0000000000 +i: 47, ii: 2, jj: 11, Name_i: N, Name_j: Zr, ep: 28.8686692101, sig: 3.0215850000, shift: 0.0000000000 +i: 48, ii: 2, jj: 12, Name_i: N, Name_j: Cl, ep: 34.7604976708, sig: 3.7800000000, shift: 0.0000000000 +i: 49, ii: 2, jj: 13, Name_i: N, Name_j: O, ep: 35.6665996753, sig: 3.2800000000, shift: 0.0000000000 +i: 50, ii: 2, jj: 14, Name_i: N, Name_j: Si, ep: 22.9792109955, sig: 2.7800000000, shift: 0.0000000000 +i: 51, ii: 2, jj: 15, Name_i: N, Name_j: CH4, ep: 61.6791536424, sig: 3.4900000000, shift: 0.0000000000 +i: 52, ii: 2, jj: 16, Name_i: N, Name_j: C_co2, ep: 26.8039559343, sig: 3.0025000000, shift: 0.0000000000 +i: 53, ii: 2, jj: 17, Name_i: N, Name_j: O_co2, ep: 45.3461782215, sig: 3.1385000000, shift: 0.0000000000 +i: 57, ii: 3, jj: 3, Name_i: P, Name_j: P, ep: 127.5936637576, sig: 3.6900000000, shift: 0.0000000000 +i: 58, ii: 3, jj: 4, Name_i: P, Name_j: Ni, ep: 28.3012088946, sig: 3.1050000000, shift: 0.0000000000 +i: 59, ii: 3, jj: 5, Name_i: P, Name_j: Ht, ep: 0.0000000000, sig: 1.8450000000, shift: 0.0000000000 +i: 60, ii: 3, jj: 6, Name_i: P, Name_j: OT, ep: 99.3282960661, sig: 3.3550000000, shift: 0.0000000000 +i: 61, ii: 3, jj: 7, Name_i: P, Name_j: Op, ep: 90.9659401670, sig: 3.4220000000, shift: 0.0000000000 +i: 62, ii: 3, jj: 8, Name_i: P, Name_j: Ow, ep: 90.9659401670, sig: 3.4220000000, shift: 0.0000000000 +i: 63, ii: 3, jj: 9, Name_i: P, Name_j: Hw, ep: 0.0000000000, sig: 1.8450000000, shift: 0.0000000000 +i: 64, ii: 3, jj: 10, Name_i: P, Name_j: Lw, ep: 0.0000000000, sig: 1.8450000000, shift: 0.0000000000 +i: 65, ii: 3, jj: 11, Name_i: P, Name_j: Zr, ep: 60.6924267564, sig: 3.2365850000, shift: 0.0000000000 +i: 66, ii: 3, jj: 12, Name_i: P, Name_j: Cl, ep: 73.0791898838, sig: 3.9950000000, shift: 0.0000000000 +i: 67, ii: 3, jj: 13, Name_i: P, Name_j: O, ep: 74.9841453613, sig: 3.4950000000, shift: 0.0000000000 +i: 68, ii: 3, jj: 14, Name_i: P, Name_j: Si, ep: 48.3106467469, sig: 2.9950000000, shift: 0.0000000000 +i: 69, ii: 3, jj: 15, Name_i: P, Name_j: CH4, ep: 129.6719806373, sig: 3.7050000000, shift: 0.0000000000 +i: 70, ii: 3, jj: 16, Name_i: P, Name_j: C_co2, ep: 56.3516496200, sig: 3.2175000000, shift: 0.0000000000 +i: 71, ii: 3, jj: 17, Name_i: P, Name_j: O_co2, ep: 95.3341347451, sig: 3.3535000000, shift: 0.0000000000 +i: 76, ii: 4, jj: 4, Name_i: Ni, Name_j: Ni, ep: 6.2774153615, sig: 2.5200000000, shift: 0.0000000000 +i: 77, ii: 4, jj: 5, Name_i: Ni, Name_j: Ht, ep: 0.0000000000, sig: 1.2600000000, shift: 0.0000000000 +i: 78, ii: 4, jj: 6, Name_i: Ni, Name_j: OT, ep: 22.0317433744, sig: 2.7700000000, shift: 0.0000000000 +i: 79, ii: 4, jj: 7, Name_i: Ni, Name_j: Op, ep: 20.1769116047, sig: 2.8370000000, shift: 0.0000000000 +i: 80, ii: 4, jj: 8, Name_i: Ni, Name_j: Ow, ep: 20.1769116047, sig: 2.8370000000, shift: 0.0000000000 +i: 81, ii: 4, jj: 9, Name_i: Ni, Name_j: Hw, ep: 0.0000000000, sig: 1.2600000000, shift: 0.0000000000 +i: 82, ii: 4, jj: 10, Name_i: Ni, Name_j: Lw, ep: 0.0000000000, sig: 1.2600000000, shift: 0.0000000000 +i: 83, ii: 4, jj: 11, Name_i: Ni, Name_j: Zr, ep: 13.4620246599, sig: 2.6515850000, shift: 0.0000000000 +i: 84, ii: 4, jj: 12, Name_i: Ni, Name_j: Cl, ep: 16.2094994206, sig: 3.4100000000, shift: 0.0000000000 +i: 85, ii: 4, jj: 13, Name_i: Ni, Name_j: O, ep: 16.6320324941, sig: 2.9100000000, shift: 0.0000000000 +i: 86, ii: 4, jj: 14, Name_i: Ni, Name_j: Si, ep: 10.7156551913, sig: 2.4100000000, shift: 0.0000000000 +i: 87, ii: 4, jj: 15, Name_i: Ni, Name_j: CH4, ep: 28.7621947965, sig: 3.1200000000, shift: 0.0000000000 +i: 88, ii: 4, jj: 16, Name_i: Ni, Name_j: C_co2, ep: 12.4992085068, sig: 2.6325000000, shift: 0.0000000000 +i: 89, ii: 4, jj: 17, Name_i: Ni, Name_j: O_co2, ep: 21.1458091472, sig: 2.7685000000, shift: 0.0000000000 +i: 95, ii: 5, jj: 5, Name_i: Ht, Name_j: Ht, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 96, ii: 5, jj: 6, Name_i: Ht, Name_j: OT, ep: 0.0000000000, sig: 1.5100000000, shift: 0.0000000000 +i: 97, ii: 5, jj: 7, Name_i: Ht, Name_j: Op, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 98, ii: 5, jj: 8, Name_i: Ht, Name_j: Ow, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 99, ii: 5, jj: 9, Name_i: Ht, Name_j: Hw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 100, ii: 5, jj: 10, Name_i: Ht, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 101, ii: 5, jj: 11, Name_i: Ht, Name_j: Zr, ep: 0.0000000000, sig: 1.3915850000, shift: 0.0000000000 +i: 102, ii: 5, jj: 12, Name_i: Ht, Name_j: Cl, ep: 0.0000000000, sig: 2.1500000000, shift: 0.0000000000 +i: 103, ii: 5, jj: 13, Name_i: Ht, Name_j: O, ep: 0.0000000000, sig: 1.6500000000, shift: 0.0000000000 +i: 104, ii: 5, jj: 14, Name_i: Ht, Name_j: Si, ep: 0.0000000000, sig: 1.1500000000, shift: 0.0000000000 +i: 105, ii: 5, jj: 15, Name_i: Ht, Name_j: CH4, ep: 0.0000000000, sig: 1.8600000000, shift: 0.0000000000 +i: 106, ii: 5, jj: 16, Name_i: Ht, Name_j: C_co2, ep: 0.0000000000, sig: 1.3725000000, shift: 0.0000000000 +i: 107, ii: 5, jj: 17, Name_i: Ht, Name_j: O_co2, ep: 0.0000000000, sig: 1.5085000000, shift: 0.0000000000 +i: 114, ii: 6, jj: 6, Name_i: OT, Name_j: OT, ep: 77.3244541213, sig: 3.0200000000, shift: 0.0000000000 +i: 115, ii: 6, jj: 7, Name_i: OT, Name_j: Op, ep: 70.8145809967, sig: 3.0870000000, shift: 0.0000000000 +i: 116, ii: 6, jj: 8, Name_i: OT, Name_j: Ow, ep: 70.8145809967, sig: 3.0870000000, shift: 0.0000000000 +i: 117, ii: 6, jj: 9, Name_i: OT, Name_j: Hw, ep: 0.0000000000, sig: 1.5100000000, shift: 0.0000000000 +i: 118, ii: 6, jj: 10, Name_i: OT, Name_j: Lw, ep: 0.0000000000, sig: 1.5100000000, shift: 0.0000000000 +i: 119, ii: 6, jj: 11, Name_i: OT, Name_j: Zr, ep: 47.2474506671, sig: 2.9015850000, shift: 0.0000000000 +i: 120, ii: 6, jj: 12, Name_i: OT, Name_j: Cl, ep: 56.8902184895, sig: 3.6600000000, shift: 0.0000000000 +i: 121, ii: 6, jj: 13, Name_i: OT, Name_j: O, ep: 58.3731759977, sig: 3.1600000000, shift: 0.0000000000 +i: 122, ii: 6, jj: 14, Name_i: OT, Name_j: Si, ep: 37.6085620704, sig: 2.6600000000, shift: 0.0000000000 +i: 123, ii: 6, jj: 15, Name_i: OT, Name_j: CH4, ep: 100.9462108455, sig: 3.3700000000, shift: 0.0000000000 +i: 124, ii: 6, jj: 16, Name_i: OT, Name_j: C_co2, ep: 43.8682703547, sig: 2.8825000000, shift: 0.0000000000 +i: 125, ii: 6, jj: 17, Name_i: OT, Name_j: O_co2, ep: 74.2151050632, sig: 3.0185000000, shift: 0.0000000000 +i: 133, ii: 7, jj: 7, Name_i: Op, Name_j: Op, ep: 64.8527679727, sig: 3.1540000000, shift: 0.0000000000 +i: 134, ii: 7, jj: 8, Name_i: Op, Name_j: Ow, ep: 64.8527679727, sig: 3.1540000000, shift: 0.0000000000 +i: 135, ii: 7, jj: 9, Name_i: Op, Name_j: Hw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 136, ii: 7, jj: 10, Name_i: Op, Name_j: Lw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 137, ii: 7, jj: 11, Name_i: Op, Name_j: Zr, ep: 43.2697321976, sig: 2.9685850000, shift: 0.0000000000 +i: 138, ii: 7, jj: 12, Name_i: Op, Name_j: Cl, ep: 52.1006844591, sig: 3.7270000000, shift: 0.0000000000 +i: 139, ii: 7, jj: 13, Name_i: Op, Name_j: O, ep: 53.4587931683, sig: 3.2270000000, shift: 0.0000000000 +i: 140, ii: 7, jj: 14, Name_i: Op, Name_j: Si, ep: 34.4423325735, sig: 2.7270000000, shift: 0.0000000000 +i: 141, ii: 7, jj: 15, Name_i: Op, Name_j: CH4, ep: 92.4476442215, sig: 3.4370000000, shift: 0.0000000000 +i: 142, ii: 7, jj: 16, Name_i: Op, Name_j: C_co2, ep: 40.1750419000, sig: 2.9495000000, shift: 0.0000000000 +i: 143, ii: 7, jj: 17, Name_i: Op, Name_j: O_co2, ep: 67.9670051137, sig: 3.0855000000, shift: 0.0000000000 +i: 152, ii: 8, jj: 8, Name_i: Ow, Name_j: Ow, ep: 64.8527679727, sig: 3.1540000000, shift: 0.0000000000 +i: 153, ii: 8, jj: 9, Name_i: Ow, Name_j: Hw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 154, ii: 8, jj: 10, Name_i: Ow, Name_j: Lw, ep: 0.0000000000, sig: 1.5770000000, shift: 0.0000000000 +i: 155, ii: 8, jj: 11, Name_i: Ow, Name_j: Zr, ep: 43.2697321976, sig: 2.9685850000, shift: 0.0000000000 +i: 156, ii: 8, jj: 12, Name_i: Ow, Name_j: Cl, ep: 52.1006844591, sig: 3.7270000000, shift: 0.0000000000 +i: 157, ii: 8, jj: 13, Name_i: Ow, Name_j: O, ep: 53.4587931683, sig: 3.2270000000, shift: 0.0000000000 +i: 158, ii: 8, jj: 14, Name_i: Ow, Name_j: Si, ep: 34.4423325735, sig: 2.7270000000, shift: 0.0000000000 +i: 159, ii: 8, jj: 15, Name_i: Ow, Name_j: CH4, ep: 92.4476442215, sig: 3.4370000000, shift: 0.0000000000 +i: 160, ii: 8, jj: 16, Name_i: Ow, Name_j: C_co2, ep: 40.1750419000, sig: 2.9495000000, shift: 0.0000000000 +i: 161, ii: 8, jj: 17, Name_i: Ow, Name_j: O_co2, ep: 67.9670051137, sig: 3.0855000000, shift: 0.0000000000 +i: 171, ii: 9, jj: 9, Name_i: Hw, Name_j: Hw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 172, ii: 9, jj: 10, Name_i: Hw, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 173, ii: 9, jj: 11, Name_i: Hw, Name_j: Zr, ep: 0.0000000000, sig: 1.3915850000, shift: 0.0000000000 +i: 174, ii: 9, jj: 12, Name_i: Hw, Name_j: Cl, ep: 0.0000000000, sig: 2.1500000000, shift: 0.0000000000 +i: 175, ii: 9, jj: 13, Name_i: Hw, Name_j: O, ep: 0.0000000000, sig: 1.6500000000, shift: 0.0000000000 +i: 176, ii: 9, jj: 14, Name_i: Hw, Name_j: Si, ep: 0.0000000000, sig: 1.1500000000, shift: 0.0000000000 +i: 177, ii: 9, jj: 15, Name_i: Hw, Name_j: CH4, ep: 0.0000000000, sig: 1.8600000000, shift: 0.0000000000 +i: 178, ii: 9, jj: 16, Name_i: Hw, Name_j: C_co2, ep: 0.0000000000, sig: 1.3725000000, shift: 0.0000000000 +i: 179, ii: 9, jj: 17, Name_i: Hw, Name_j: O_co2, ep: 0.0000000000, sig: 1.5085000000, shift: 0.0000000000 +i: 190, ii: 10, jj: 10, Name_i: Lw, Name_j: Lw, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +i: 191, ii: 10, jj: 11, Name_i: Lw, Name_j: Zr, ep: 0.0000000000, sig: 1.3915850000, shift: 0.0000000000 +i: 192, ii: 10, jj: 12, Name_i: Lw, Name_j: Cl, ep: 0.0000000000, sig: 2.1500000000, shift: 0.0000000000 +i: 193, ii: 10, jj: 13, Name_i: Lw, Name_j: O, ep: 0.0000000000, sig: 1.6500000000, shift: 0.0000000000 +i: 194, ii: 10, jj: 14, Name_i: Lw, Name_j: Si, ep: 0.0000000000, sig: 1.1500000000, shift: 0.0000000000 +i: 195, ii: 10, jj: 15, Name_i: Lw, Name_j: CH4, ep: 0.0000000000, sig: 1.8600000000, shift: 0.0000000000 +i: 196, ii: 10, jj: 16, Name_i: Lw, Name_j: C_co2, ep: 0.0000000000, sig: 1.3725000000, shift: 0.0000000000 +i: 197, ii: 10, jj: 17, Name_i: Lw, Name_j: O_co2, ep: 0.0000000000, sig: 1.5085000000, shift: 0.0000000000 +i: 209, ii: 11, jj: 11, Name_i: Zr, Name_j: Zr, ep: 28.8695422413, sig: 2.7831700000, shift: 0.0000000000 +i: 210, ii: 11, jj: 12, Name_i: Zr, Name_j: Cl, ep: 34.7615488796, sig: 3.5415850000, shift: 0.0000000000 +i: 211, ii: 11, jj: 13, Name_i: Zr, Name_j: O, ep: 35.6676782860, sig: 3.0415850000, shift: 0.0000000000 +i: 212, ii: 11, jj: 14, Name_i: Zr, Name_j: Si, ep: 22.9799059208, sig: 2.5415850000, shift: 0.0000000000 +i: 213, ii: 11, jj: 15, Name_i: Zr, Name_j: CH4, ep: 61.6810189112, sig: 3.2515850000, shift: 0.0000000000 +i: 214, ii: 11, jj: 16, Name_i: Zr, Name_j: C_co2, ep: 26.8047665255, sig: 2.7640850000, shift: 0.0000000000 +i: 215, ii: 11, jj: 17, Name_i: Zr, Name_j: O_co2, ep: 45.3475495569, sig: 2.9000850000, shift: 0.0000000000 +i: 228, ii: 12, jj: 12, Name_i: Cl, Name_j: Cl, ep: 41.8560595942, sig: 4.3000000000, shift: 0.0000000000 +i: 229, ii: 12, jj: 13, Name_i: Cl, Name_j: O, ep: 42.9471216341, sig: 3.8000000000, shift: 0.0000000000 +i: 230, ii: 12, jj: 14, Name_i: Cl, Name_j: Si, ep: 27.6698922427, sig: 3.3000000000, shift: 0.0000000000 +i: 231, ii: 12, jj: 15, Name_i: Cl, Name_j: CH4, ep: 74.2695445568, sig: 4.0100000000, shift: 0.0000000000 +i: 232, ii: 12, jj: 16, Name_i: Cl, Name_j: C_co2, ep: 32.2753715315, sig: 3.5225000000, shift: 0.0000000000 +i: 233, ii: 12, jj: 17, Name_i: Cl, Name_j: O_co2, ep: 54.6025651296, sig: 3.6585000000, shift: 0.0000000000 +i: 247, ii: 13, jj: 13, Name_i: O, Name_j: O, ep: 44.0666243917, sig: 3.3000000000, shift: 0.0000000000 +i: 248, ii: 13, jj: 14, Name_i: O, Name_j: Si, ep: 28.3911634127, sig: 2.8000000000, shift: 0.0000000000 +i: 249, ii: 13, jj: 15, Name_i: O, Name_j: CH4, ep: 76.2055290134, sig: 3.5100000000, shift: 0.0000000000 +i: 250, ii: 13, jj: 16, Name_i: O, Name_j: C_co2, ep: 33.1166937449, sig: 3.0225000000, shift: 0.0000000000 +i: 251, ii: 13, jj: 17, Name_i: O, Name_j: O_co2, ep: 56.0258903703, sig: 3.1585000000, shift: 0.0000000000 +i: 266, ii: 14, jj: 14, Name_i: Si, Name_j: Si, ep: 18.2918063513, sig: 2.3000000000, shift: 0.0000000000 +i: 267, ii: 14, jj: 15, Name_i: Si, Name_j: CH4, ep: 49.0975575515, sig: 3.0100000000, shift: 0.0000000000 +i: 268, ii: 14, jj: 16, Name_i: Si, Name_j: C_co2, ep: 21.3363623100, sig: 2.5225000000, shift: 0.0000000000 +i: 269, ii: 14, jj: 17, Name_i: Si, Name_j: O_co2, ep: 36.0962572196, sig: 2.6585000000, shift: 0.0000000000 +i: 285, ii: 15, jj: 15, Name_i: CH4, Name_j: CH4, ep: 131.7841503035, sig: 3.7200000000, shift: 0.0000000000 +i: 286, ii: 15, jj: 16, Name_i: CH4, Name_j: C_co2, ep: 57.2695367717, sig: 3.2325000000, shift: 0.0000000000 +i: 287, ii: 15, jj: 17, Name_i: CH4, Name_j: O_co2, ep: 96.8869903934, sig: 3.3685000000, shift: 0.0000000000 +i: 304, ii: 16, jj: 16, Name_i: C_co2, Name_j: C_co2, ep: 24.8876654324, sig: 2.7450000000, shift: 0.0000000000 +i: 305, ii: 16, jj: 17, Name_i: C_co2, Name_j: O_co2, ep: 42.1042518866, sig: 2.8810000000, shift: 0.0000000000 +i: 323, ii: 17, jj: 17, Name_i: O_co2, Name_j: O_co2, ep: 71.2307882691, sig: 3.0170000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: C, 0.00000, 12.00000, 0.00000, 0.00000 +Name: H, 0.00000, 1.00000, 0.00000, 0.00000 +Name: N, 0.00000, 14.00000, 0.00000, 0.00000 +Name: P, 0.00000, 30.97000, 0.00000, 0.00000 +Name: Ni, 0.00000, 58.69340, 0.00000, 0.00000 +Name: Ht, 0.00000, 1.00079, 0.00000, 0.00000 +Name: OT, 0.00000, 15.99940, 0.00000, 0.00000 +Name: Op, 0.00000, 15.99940, 0.00000, 0.00000 +Name: Ow, 0.00000, 15.99940, 0.00000, 0.00000 +Name: Hw, 0.00000, 1.00079, 0.52000, 0.00000 +Name: Lw, 0.00000, 0.00000, -1.04000, 0.00000 +Name: Zr, 0.00000, 65.00000, 0.00000, 0.00000 +Name: Cl, 0.00000, 14.00000, 0.00000, 0.00000 +Name: O, 0.00000, 15.99900, -1.02500, 0.00000 +Name: Si, 0.00000, 28.08550, 2.05000, 0.00000 +Name: CH4, 0.00000, 16.04246, 0.00000, 0.00000 +Name: C_co2, 0.00000, 12.00000, 0.65120, 0.00000 +Name: O_co2, 0.00000, 15.99940, -0.32560, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +Force Field OverWrite file not found +========================================== +====== Preparing Simulation box 0 ====== +========================================== +Force Field OverWrite file not found +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Partial Charges from pseudo_atoms.def file Reading Framework 0, FrameworkName: MFI-2x2x2-P1 Reading Framework 0, UnitCells: 1.00 1.00 1.00 -CIF FILE IS: MFI-2x2x2-P1.cif -Number of Unit Cells: 1.00000 1.00000 1.00000 -Box size: -40.0440000000 0.00000 0.00000 -0.0000000000 39.7980000000 0.00000 -0.0000000000 0.0000000000 26.7660000000 atom_site starts at line 30, and ends at 35 label location: 0, xyz location: 2 3 4, charge: 5 -Done reading Atoms in CIF file, there are 2304 Atoms +Atom Count 0, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 3, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 4, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 5, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 6, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 7, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 8, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 9, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 10, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 11, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 12, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 13, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 14, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 15, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 16, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 17, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 18, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 19, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 20, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 21, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 22, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 23, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 24, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 25, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 26, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 27, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 28, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 29, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 30, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 31, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 32, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 33, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 34, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 35, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 36, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 37, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 38, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 39, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 40, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 41, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 42, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 43, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 44, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 45, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 46, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 47, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 48, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 49, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 50, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 51, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 52, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 53, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 54, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 55, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 56, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 57, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 58, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 59, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 60, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 61, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 62, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 63, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 64, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 65, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 66, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 67, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 68, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 69, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 70, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 71, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 72, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 73, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 74, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 75, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 76, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 77, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 78, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 79, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 80, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 81, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 82, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 83, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 84, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 85, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 86, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 87, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 88, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 89, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 90, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 91, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 92, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 93, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 94, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 95, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 96, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 97, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 98, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 99, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 100, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 101, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 102, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 103, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 104, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 105, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 106, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 107, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 108, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 109, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 110, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 111, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 112, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 113, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 114, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 115, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 116, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 117, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 118, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 119, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 120, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 121, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 122, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 123, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 124, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 125, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 126, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 127, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 128, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 129, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 130, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 131, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 132, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 133, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 134, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 135, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 136, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 137, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 138, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 139, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 140, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 141, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 142, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 143, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 144, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 145, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 146, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 147, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 148, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 149, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 150, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 151, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 152, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 153, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 154, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 155, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 156, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 157, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 158, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 159, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 160, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 161, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 162, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 163, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 164, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 165, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 166, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 167, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 168, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 169, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 170, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 171, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 172, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 173, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 174, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 175, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 176, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 177, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 178, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 179, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 180, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 181, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 182, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 183, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 184, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 185, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 186, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 187, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 188, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 189, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 190, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 191, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 192, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 193, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 194, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 195, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 196, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 197, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 198, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 199, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 200, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 201, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 202, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 203, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 204, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 205, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 206, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 207, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 208, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 209, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 210, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 211, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 212, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 213, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 214, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 215, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 216, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 217, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 218, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 219, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 220, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 221, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 222, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 223, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 224, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 225, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 226, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 227, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 228, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 229, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 230, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 231, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 232, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 233, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 234, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 235, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 236, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 237, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 238, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 239, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 240, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 241, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 242, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 243, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 244, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 245, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 246, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 247, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 248, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 249, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 250, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 251, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 252, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 253, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 254, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 255, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 256, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 257, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 258, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 259, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 260, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 261, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 262, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 263, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 264, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 265, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 266, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 267, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 268, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 269, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 270, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 271, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 272, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 273, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 274, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 275, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 276, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 277, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 278, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 279, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 280, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 281, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 282, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 283, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 284, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 285, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 286, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 287, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 288, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 289, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 290, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 291, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 292, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 293, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 294, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 295, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 296, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 297, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 298, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 299, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 300, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 301, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 302, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 303, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 304, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 305, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 306, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 307, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 308, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 309, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 310, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 311, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 312, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 313, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 314, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 315, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 316, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 317, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 318, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 319, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 320, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 321, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 322, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 323, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 324, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 325, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 326, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 327, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 328, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 329, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 330, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 331, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 332, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 333, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 334, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 335, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 336, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 337, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 338, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 339, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 340, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 341, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 342, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 343, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 344, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 345, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 346, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 347, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 348, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 349, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 350, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 351, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 352, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 353, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 354, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 355, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 356, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 357, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 358, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 359, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 360, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 361, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 362, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 363, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 364, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 365, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 366, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 367, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 368, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 369, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 370, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 371, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 372, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 373, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 374, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 375, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 376, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 377, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 378, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 379, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 380, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 381, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 382, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 383, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 384, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 385, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 386, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 387, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 388, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 389, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 390, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 391, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 392, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 393, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 394, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 395, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 396, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 397, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 398, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 399, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 400, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 401, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 402, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 403, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 404, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 405, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 406, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 407, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 408, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 409, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 410, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 411, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 412, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 413, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 414, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 415, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 416, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 417, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 418, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 419, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 420, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 421, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 422, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 423, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 424, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 425, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 426, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 427, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 428, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 429, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 430, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 431, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 432, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 433, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 434, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 435, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 436, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 437, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 438, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 439, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 440, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 441, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 442, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 443, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 444, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 445, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 446, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 447, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 448, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 449, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 450, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 451, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 452, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 453, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 454, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 455, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 456, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 457, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 458, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 459, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 460, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 461, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 462, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 463, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 464, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 465, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 466, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 467, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 468, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 469, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 470, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 471, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 472, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 473, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 474, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 475, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 476, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 477, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 478, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 479, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 480, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 481, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 482, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 483, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 484, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 485, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 486, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 487, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 488, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 489, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 490, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 491, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 492, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 493, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 494, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 495, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 496, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 497, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 498, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 499, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 500, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 501, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 502, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 503, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 504, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 505, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 506, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 507, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 508, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 509, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 510, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 511, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 512, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 513, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 514, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 515, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 516, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 517, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 518, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 519, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 520, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 521, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 522, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 523, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 524, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 525, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 526, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 527, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 528, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 529, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 530, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 531, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 532, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 533, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 534, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 535, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 536, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 537, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 538, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 539, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 540, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 541, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 542, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 543, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 544, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 545, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 546, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 547, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 548, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 549, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 550, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 551, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 552, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 553, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 554, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 555, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 556, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 557, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 558, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 559, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 560, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 561, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 562, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 563, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 564, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 565, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 566, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 567, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 568, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 569, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 570, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 571, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 572, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 573, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 574, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 575, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 576, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 577, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 578, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 579, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 580, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 581, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 582, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 583, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 584, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 585, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 586, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 587, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 588, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 589, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 590, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 591, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 592, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 593, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 594, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 595, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 596, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 597, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 598, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 599, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 600, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 601, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 602, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 603, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 604, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 605, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 606, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 607, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 608, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 609, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 610, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 611, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 612, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 613, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 614, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 615, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 616, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 617, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 618, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 619, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 620, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 621, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 622, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 623, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 624, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 625, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 626, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 627, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 628, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 629, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 630, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 631, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 632, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 633, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 634, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 635, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 636, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 637, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 638, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 639, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 640, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 641, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 642, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 643, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 644, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 645, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 646, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 647, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 648, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 649, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 650, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 651, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 652, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 653, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 654, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 655, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 656, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 657, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 658, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 659, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 660, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 661, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 662, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 663, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 664, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 665, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 666, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 667, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 668, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 669, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 670, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 671, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 672, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 673, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 674, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 675, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 676, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 677, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 678, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 679, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 680, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 681, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 682, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 683, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 684, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 685, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 686, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 687, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 688, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 689, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 690, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 691, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 692, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 693, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 694, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 695, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 696, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 697, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 698, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 699, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 700, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 701, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 702, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 703, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 704, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 705, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 706, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 707, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 708, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 709, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 710, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 711, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 712, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 713, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 714, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 715, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 716, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 717, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 718, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 719, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 720, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 721, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 722, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 723, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 724, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 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AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 738, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 739, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 740, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 741, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 742, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 743, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 744, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 745, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 746, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 747, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 748, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 749, Component 0, AtomType 13 (O), MoleculeID 0, 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AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 800, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 801, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 802, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 803, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 804, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 805, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 806, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 807, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 808, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 809, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 810, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 811, Component 0, AtomType 13 (O), MoleculeID 0, 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911, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 912, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 913, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 914, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 915, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 916, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 917, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 918, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 919, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 920, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 921, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 922, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 923, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 924, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 925, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 926, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 927, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 928, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 929, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 930, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 931, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 932, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 933, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 934, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 935, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom 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14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 949, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 950, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 951, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 952, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 953, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 954, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 955, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 956, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 957, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 958, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 959, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 960, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 961, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 962, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 963, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 964, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 965, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 966, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 967, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 968, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 969, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 970, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 971, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 972, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 973, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 974, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 975, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 976, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 977, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 978, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 979, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 980, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 981, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 982, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 983, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 984, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 985, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 986, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 987, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 988, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 989, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 990, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 991, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 992, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 993, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 994, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 995, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 996, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 997, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 998, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 999, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1000, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1001, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1002, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1003, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1004, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1005, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1006, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1007, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1008, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1009, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1010, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1011, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1012, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1013, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1014, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1015, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1016, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1017, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1018, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1019, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1020, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1021, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1022, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1023, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1024, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1025, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1026, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1027, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1028, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1029, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1030, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1031, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1032, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1033, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1034, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 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0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1048, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1049, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1050, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1051, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1052, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1053, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1054, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1055, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1056, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1057, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1058, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1059, Component 0, AtomType 14 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AtomMass 15.999000 +Atom Count 1072, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1073, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1074, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1075, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1076, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1077, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1078, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1079, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1080, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1081, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1082, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1083, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom 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Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1097, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1098, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1099, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1100, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1101, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1102, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1103, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1104, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1105, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1106, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1107, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1108, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1109, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1110, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1111, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1112, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1113, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1114, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1115, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1116, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1117, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1118, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1119, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1120, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1121, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1122, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1123, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1124, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1125, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1126, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1127, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1128, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1129, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1130, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1131, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1132, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 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0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1146, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1147, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1148, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1149, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1150, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1151, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1152, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1153, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1154, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1155, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1156, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1157, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1158, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1159, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1160, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1161, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1162, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1163, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1164, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1165, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1166, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1167, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1168, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1169, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1170, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1171, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1172, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1173, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1174, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1175, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1176, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1177, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1178, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1179, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1180, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1181, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1182, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1183, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1184, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1185, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1186, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1187, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1188, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1189, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1190, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1191, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1192, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1193, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1194, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1195, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1196, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1197, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1198, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1199, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1200, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1201, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1202, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1203, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1204, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1205, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1206, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1207, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1208, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1209, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1210, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1211, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1212, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1213, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1214, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1215, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1216, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1217, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1218, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1219, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1220, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1221, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1222, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1223, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1224, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1225, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1226, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1227, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1228, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1229, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1230, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1231, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1232, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1233, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1234, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1235, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1236, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1237, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1238, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1239, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1240, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1241, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1242, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1243, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1244, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1245, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1246, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1247, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1248, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1249, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1250, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1251, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1252, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1253, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1254, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1255, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1256, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1257, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1258, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1259, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1260, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1261, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1262, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1263, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1264, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1265, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1266, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1267, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1268, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1269, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1270, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1271, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1272, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1273, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1274, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1275, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1276, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1277, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1278, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1279, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1280, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1281, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1282, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1283, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1284, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1285, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1286, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1287, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1288, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1289, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1290, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1291, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1292, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1293, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1294, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1295, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1296, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1297, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1298, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1299, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1300, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1301, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1302, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1303, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1304, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1305, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1306, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1307, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1308, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1309, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1310, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1311, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1312, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1313, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1314, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1315, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1316, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1317, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1318, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1319, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1320, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1321, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1322, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1323, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1324, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1325, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1326, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1327, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1328, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1329, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1330, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1331, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1332, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1333, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1334, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1335, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1336, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1337, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1338, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1339, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1340, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1341, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1342, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1343, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1344, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1345, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1346, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1347, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1348, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1349, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1350, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1351, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1352, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1353, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1354, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1355, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1356, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1357, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1358, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1359, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1360, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1361, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1362, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1363, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1364, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1365, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1366, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1367, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1368, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1369, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1370, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1371, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1372, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1373, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1374, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1375, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1376, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1377, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1378, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1379, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1380, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1381, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1382, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1383, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1384, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1385, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1386, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1387, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1388, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1389, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1390, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1391, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1392, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1393, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1394, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1395, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1396, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1397, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1398, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1399, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1400, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1401, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1402, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1403, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1404, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1405, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1406, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1407, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1408, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1409, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1410, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1411, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1412, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1413, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1414, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1415, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1416, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1417, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1418, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1419, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1420, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1421, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1422, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1423, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1424, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1425, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1426, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1427, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1428, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1429, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1430, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1431, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1432, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1433, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1434, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1435, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1436, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1437, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1438, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1439, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1440, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1441, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1442, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1443, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1444, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1445, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1446, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1447, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1448, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1449, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1450, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1451, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1452, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1453, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1454, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1455, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1456, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1457, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1458, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1459, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1460, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1461, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1462, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1463, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1464, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1465, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1466, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1467, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1468, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1469, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1470, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1471, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1472, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1473, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1474, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1475, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1476, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1477, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1478, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1479, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1480, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1481, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1482, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1483, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1484, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1485, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1486, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1487, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1488, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 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Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1502, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1503, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1504, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1505, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1506, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1507, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1508, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1509, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1510, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1511, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1512, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1513, Component 0, AtomType 13 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AtomMass 28.085500 +Atom Count 1526, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1527, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1528, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1529, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1530, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1531, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1532, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1533, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1534, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1535, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1536, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1537, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom 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MoleculeID 0, AtomMass 28.085500 +Atom Count 1563, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1564, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1565, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1566, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1567, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1568, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1569, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1570, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1571, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1572, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1573, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1574, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 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Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1588, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1589, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1590, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1591, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1592, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1593, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1594, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1595, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1596, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1597, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1598, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1599, Component 0, AtomType 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AtomMass 15.999000 +Atom Count 1612, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1613, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1614, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1615, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1616, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1617, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1618, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1619, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1620, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1621, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1622, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1623, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom 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Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1637, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1638, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1639, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1640, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1641, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1642, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1643, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1644, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1645, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1646, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1647, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1648, Component 0, AtomType 13 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AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1686, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1687, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1688, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1689, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1690, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1691, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1692, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1693, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1694, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1695, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1696, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1697, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1698, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1699, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1700, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1701, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1702, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1703, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1704, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1705, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1706, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1707, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1708, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1709, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1710, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1711, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1712, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1713, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1714, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1715, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1716, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1717, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1718, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1719, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1720, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1721, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1722, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1723, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1724, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1725, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1726, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1727, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1728, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1729, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1730, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1731, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1732, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1733, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1734, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1735, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1736, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1737, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1738, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1739, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1740, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1741, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1742, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1743, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1744, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1745, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1746, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1747, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1748, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1749, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1750, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1751, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1752, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1753, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1754, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1755, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1756, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1757, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1758, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1759, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1760, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1761, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1762, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1763, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1764, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1765, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1766, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1767, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1768, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1769, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1770, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1771, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1772, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1773, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1774, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1775, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1776, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1777, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1778, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1779, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1780, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1781, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1782, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1783, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1784, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1785, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1786, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1787, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1788, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1789, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1790, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1791, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1792, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1793, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1794, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1795, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1796, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1797, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1798, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1799, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1800, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1801, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1802, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1803, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1804, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1805, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1806, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1807, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1808, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1809, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1810, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1811, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1812, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1813, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1814, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1815, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1816, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1817, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1818, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1819, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1820, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1821, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1822, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1823, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1824, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1825, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1826, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1827, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1828, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1829, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1830, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1831, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1832, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1833, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1834, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1835, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1836, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1837, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1838, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1839, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1840, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1841, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1842, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1843, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1844, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1845, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1846, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1847, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1848, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1849, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1850, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1851, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1852, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1853, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1854, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1855, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1856, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1857, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1858, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1859, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1860, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1861, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1862, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1863, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1864, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1865, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1866, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1867, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1868, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1869, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1870, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1871, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1872, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1873, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1874, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1875, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1876, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1877, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1878, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1879, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1880, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1881, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1882, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1883, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1884, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1885, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1886, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1887, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1888, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1889, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1890, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1891, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1892, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1893, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1894, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1895, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1896, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1897, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1898, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1899, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1900, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1901, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1902, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1903, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1904, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1905, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1906, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1907, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1908, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1909, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1910, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1911, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1912, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1913, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1914, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1915, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1916, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1917, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1918, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1919, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1920, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1921, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1922, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1923, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1924, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1925, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1926, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1927, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1928, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1929, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1930, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1931, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1932, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1933, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1934, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1935, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1936, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1937, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1938, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1939, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1940, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1941, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1942, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1943, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1944, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1945, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1946, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1947, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1948, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1949, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1950, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1951, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1952, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1953, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1954, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1955, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1956, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1957, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1958, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1959, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1960, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1961, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1962, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1963, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1964, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1965, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1966, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1967, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1968, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1969, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1970, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1971, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1972, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1973, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1974, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1975, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1976, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1977, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1978, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1979, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1980, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1981, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1982, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1983, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1984, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1985, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1986, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1987, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1988, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1989, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1990, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1991, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1992, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1993, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 1994, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1995, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1996, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1997, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1998, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 1999, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2000, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2001, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2002, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2003, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2004, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2005, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2006, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2007, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2008, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2009, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2010, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2011, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2012, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2013, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2014, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2015, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2016, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2017, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2018, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2019, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2020, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2021, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2022, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2023, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2024, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2025, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2026, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2027, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2028, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2029, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2030, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2031, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2032, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2033, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2034, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2035, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2036, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2037, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2038, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2039, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2040, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2041, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2042, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2043, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2044, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2045, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2046, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2047, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2048, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2049, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2050, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2051, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2052, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2053, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2054, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2055, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2056, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2057, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2058, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2059, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2060, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2061, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2062, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2063, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2064, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2065, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2066, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2067, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2068, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2069, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2070, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2071, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2072, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2073, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2074, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2075, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2076, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2077, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2078, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2079, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2080, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2081, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2082, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2083, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2084, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2085, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2086, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2087, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2088, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2089, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2090, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2091, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2092, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2093, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2094, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2095, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2096, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2097, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2098, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2099, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2100, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2101, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2102, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2103, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2104, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2105, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2106, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2107, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2108, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2109, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2110, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2111, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2112, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2113, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2114, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2115, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2116, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2117, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2118, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2119, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2120, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2121, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2122, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2123, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2124, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2125, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2126, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2127, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2128, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2129, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2130, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2131, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2132, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2133, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2134, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2135, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2136, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2137, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2138, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2139, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2140, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2141, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2142, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2143, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2144, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2145, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2146, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2147, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2148, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2149, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2150, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2151, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2152, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2153, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2154, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2155, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2156, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2157, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2158, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2159, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2160, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2161, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2162, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2163, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2164, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2165, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2166, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2167, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2168, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2169, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2170, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2171, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2172, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2173, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2174, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2175, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2176, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2177, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2178, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2179, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2180, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2181, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2182, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2183, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2184, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2185, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2186, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2187, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2188, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2189, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2190, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2191, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2192, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2193, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2194, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2195, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2196, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2197, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2198, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2199, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2200, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2201, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2202, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2203, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2204, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2205, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2206, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2207, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2208, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2209, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2210, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2211, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2212, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2213, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2214, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2215, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2216, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2217, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2218, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2219, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2220, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2221, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2222, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2223, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2224, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2225, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2226, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2227, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2228, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2229, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2230, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2231, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2232, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2233, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2234, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2235, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2236, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2237, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2238, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2239, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2240, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2241, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2242, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2243, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2244, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2245, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2246, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2247, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2248, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2249, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2250, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2251, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2252, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2253, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2254, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2255, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2256, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2257, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2258, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2259, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2260, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2261, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2262, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2263, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2264, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2265, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2266, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2267, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2268, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2269, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2270, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2271, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2272, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2273, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2274, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2275, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2276, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2277, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2278, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2279, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2280, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2281, Component 0, AtomType 14 (Si), MoleculeID 0, AtomMass 28.085500 +Atom Count 2282, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2283, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2284, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2285, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2286, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2287, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2288, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2289, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2290, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2291, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2292, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2293, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2294, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2295, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2296, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2297, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2298, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2299, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2300, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2301, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2302, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +Atom Count 2303, Component 0, AtomType 13 (O), MoleculeID 0, AtomMass 15.999000 +component 0, totalmass: 46144.12800 +Finished Reading Atoms +NMol = 1, pos_size: 2304, NMol in FrameworkDef: 1 +Framework Comp [0], size: 2304, Molsize: 2304, Allocate_size: 2304, component mass: 46144.128000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: MFI-2x2x2-P1.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +40.04400 0.00000 0.00000 +0.00000 39.79800 0.00000 +0.00000 0.00000 26.76600 +Framework Pseudo Atom[13], Name: O, #: 1536 +Framework Pseudo Atom[14], Name: Si, #: 768 +NumberOfPseudoAtoms size: 2 +Framework Component [0], Pseudo Atom [13], Name: O, #: 1536 +Framework Component [0], Pseudo Atom [14], Name: Si, #: 768 +Overall Mass: 46144.128000 +---------------------------------------------------- +Reading CIF File The Simulation Box is Cubic -tol: 3.36610, tol1: 3.18942, ALpha is 0.26506, Prefactor: 138935.48350, kmax: 11 11 7, ReciprocalCutOff: 133.40250 -Component 0 starts at 39 +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +Using RASPA-2 way, need to specify the Precision of Ewald +tol: 3.36610, tol1: 3.18942 +ALpha is 0.26506, Prefactor: 138935.48350 +kmax: 11 11 7, ReciprocalCutOff: 133.40250 +------------------------------------------------------ +Writing Movies every 5000 MC step(s) or cycle(s) +Printing Loadings and energies every 5000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 33 +-------------- READING AdsorbateComponent 0 (CO2) -------------- Adsorbate Component is rigid +O_co2, type: 17, Acharge = -0.32560 +C_co2, type: 16, Acharge = 0.65120 +O_co2, type: 17, Acharge = -0.32560 Bonds not implemented. Break -AxAyAz: 0.00000 0.00000 -1.16000; Molxyz: 0.00000 0.00000 -1.16000 -idealrosen: 1.0000000000 -Translation Prob: 0.2500000000, Rotation Prob: 0.5000000000, Widom Prob: 0.5000000000, CBCFProb: 0.7500000000, Swap Prob -reference size: 2 -CreateMolecule size: 2 -DEVICE_BOX Pressure: 0.0006022137 -Sim 0, Pressure (Managed): 0.00060, Pressure (CPU): 0.00060, Box[0]: 0.00060 -Box[0] Volume: 42656.20098 -All Copy DONE +Atom [0]: Type [17], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 -1.16000 +Atom [1]: Type [16], Name: C_co2, Mass: 12.000000, position: 0.00000 0.00000 0.00000 +Atom [2]: Type [17], Name: O_co2, Mass: 15.999400, position: 0.00000 0.00000 1.16000 +Adsorbate Type[16], Name: C_co2, #: 1 +Adsorbate Type[17], Name: O_co2, #: 2 +current adsorbate mass is: 43.998800 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (CO2) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +----------------- MEMORY ALLOCAION STATUS ----------------- System allocate_sizes are: 2304, 10240 Component allocate_sizes are: 2304, 10240 +Allocated Blocksum size: 16001 Allocated 16001 doubles for Blocksums -Preparing device widom -DONE device_system[0], size = 2304, allocate_size = 2304 -DONE device_system[1], size = 0, allocate_size = 10240 -CPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -GPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -Total ewaldE Fourier: 409293.4653298093, Framework Fourier: 409293.4653298093 -Component: 0, SelfAtomE: 100586536.82690 +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00060 +Box Volume: 42656.20098 +Box Beta: 0.00404 +Box Temperature: 298.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 0.00000, Host-Host Fourier: 409293.46532, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 100586536.82400 Component: 1, SelfAtomE: 0.00000 -Component: 0, Intra-Molecular ExclusionE: 115033008.45444 +Component: 0, Intra-Molecular ExclusionE: 115033008.45111 Component: 1, Intra-Molecular ExclusionE: 0.00000 -Framework Ewald: 14855765.0928648934 -HostEwald took 0.36248 sec -Component 0, Intra Exclusion Energy: -115033008.45444 -Component 0, Atom Self Exclusion Energy: 100586536.82690 -DEBUG: comp: 0, IntraE: -115033008.45444, SelfE: 100586536.82690 +HostEwald took 0.21106 sec +Component 0, Intra Exclusion Energy: -115033008.45111 +Component 0, Atom Self Exclusion Energy: 100586536.82400 +DEBUG: comp: 0, IntraE: -115033008.45111, SelfE: 100586536.82400 Component 1, Intra Exclusion Energy: -13173.67573 Component 1, Atom Self Exclusion Energy: 13215.98988 DEBUG: comp: 1, IntraE: -13173.67573, SelfE: 13215.98988 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** Allocated 110592 110592 73728 space for eikxyz Wave Vector 0 is 0.00000 0.00000 Wave Vector 1 is 0.00000 0.00000 Wave Vector 2 is 0.00000 0.00000 Wave Vector 3 is 0.00000 0.00000 Wave Vector 4 is 0.00000 0.00000 -Wave Vector 5 is -0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 Wave Vector 6 is 0.00000 0.00000 -Wave Vector 7 is -0.00000 -0.00000 +Wave Vector 7 is 0.00000 0.00000 Wave Vector 8 is 0.00000 0.00000 -Wave Vector 9 is 0.00000 -0.00000 -INITIAL STATE of sim 0: -VDW + Real (CPU): 0.00000 (0.00105 secs) -VDW + Real (1 thread GPU): 0.00000 (0.00936 secs) -VDW + Real (Parallel GPU): 0.00000 (0.00000 secs) -Ewald (CPU): -0.00000 (0.36249 secs), Ewald (Parallel GPU): 0.00001 (0.00057 secs) +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: -0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: -0.00000 +GPU Ewald: 409293.46532 +Ewald Summation (total energy) on the CPU took 0.21106 secs +Ewald Summation (total energy) on the GPU took 0.01891 secs +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== Component 1, Need to create 0 full molecule -CPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -GPU (one Thread) Total Energy: 0.00000, VDW Energy: 0.00000, Coulomb Energy: 0.00000 -Total ewaldE Fourier: 409293.4653298093, Framework Fourier: 409293.4653298093 -Component: 0, SelfAtomE: 100586536.82690 +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 0.00000; Real: 0.00000 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 0.00000, Host-Host Fourier: 409293.46532, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 100586536.82400 Component: 1, SelfAtomE: 0.00000 -Component: 0, Intra-Molecular ExclusionE: 115033008.45444 +Component: 0, Intra-Molecular ExclusionE: 115033008.45111 Component: 1, Intra-Molecular ExclusionE: 0.00000 -Framework Ewald: 14855765.0928648934 -HostEwald took 0.35637 sec -AFTER CREATING MOLECULES of sim 0: -VDW + Real (CPU): 0.00000 (0.00051 secs) -VDW + Real (1 thread GPU): 0.00000 (0.00064 secs) -VDW + Real (Parallel GPU): 0.00000 (0.00000 secs) -Ewald (CPU): -0.00000 (0.35637 secs), Ewald (Parallel GPU): 0.00001 (0.00060 secs) +HostEwald took 0.21200 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: -0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: -0.00000 +GPU Ewald: 409293.46532 +Ewald Summation (total energy) on the CPU took 0.21200 secs +Ewald Summation (total energy) on the GPU took 0.00114 secs +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00060, temp: 298.00000 +Number of Frameworks: 1 +INITIALIZATION Cycle: 0, 0 Adsorbate Molecules, Total Energy: 14855765.09240 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 0 Molecules || +Cycle [4], Printing DeltaE +HHVDW: 0.00000, HHReal: 0.00000, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, HGEwaldE: 0.00000, GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000 +Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000 +INITIALIZATION Cycle: 5000, 31 Adsorbate Molecules, Total Energy: 14775724.66209 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 31 Molecules || +INITIALIZATION Cycle: 10000, 15 Adsorbate Molecules, Total Energy: 14817371.75498 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 15 Molecules || +INITIALIZATION Cycle: 15000, 23 Adsorbate Molecules, Total Energy: 14797091.42784 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 23 Molecules || +INITIALIZATION Cycle: 20000, 18 Adsorbate Molecules, Total Energy: 14814657.53534 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 18 Molecules || +INITIALIZATION Cycle: 25000, 20 Adsorbate Molecules, Total Energy: 14806184.95225 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 20 Molecules || +INITIALIZATION Cycle: 30000, 23 Adsorbate Molecules, Total Energy: 14793920.52510 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 23 Molecules || +INITIALIZATION Cycle: 35000, 19 Adsorbate Molecules, Total Energy: 14807665.20725 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 19 Molecules || +INITIALIZATION Cycle: 40000, 27 Adsorbate Molecules, Total Energy: 14788343.60143 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 27 Molecules || +INITIALIZATION Cycle: 45000, 15 Adsorbate Molecules, Total Energy: 14817116.79254 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 15 Molecules || +INITIALIZATION Cycle: 50000, 18 Adsorbate Molecules, Total Energy: 14810788.74407 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 18 Molecules || +INITIALIZATION Cycle: 55000, 27 Adsorbate Molecules, Total Energy: 14787220.33216 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 27 Molecules || +INITIALIZATION Cycle: 60000, 18 Adsorbate Molecules, Total Energy: 14809071.02272 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 18 Molecules || +INITIALIZATION Cycle: 65000, 16 Adsorbate Molecules, Total Energy: 14815577.20860 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 16 Molecules || +INITIALIZATION Cycle: 70000, 11 Adsorbate Molecules, Total Energy: 14828261.58482 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 11 Molecules || +INITIALIZATION Cycle: 75000, 20 Adsorbate Molecules, Total Energy: 14804791.17154 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 20 Molecules || +INITIALIZATION Cycle: 80000, 15 Adsorbate Molecules, Total Energy: 14821077.51804 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 15 Molecules || +INITIALIZATION Cycle: 85000, 26 Adsorbate Molecules, Total Energy: 14790511.72215 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 26 Molecules || +INITIALIZATION Cycle: 90000, 21 Adsorbate Molecules, Total Energy: 14800842.90577 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 21 Molecules || +INITIALIZATION Cycle: 95000, 19 Adsorbate Molecules, Total Energy: 14808105.52290 || Component 0 [MFI-2x2x2-P1.cif], 1 Molecules || Component 1 [CO2], 19 Molecules || +======================== MOVE STATISTICS FOR COMPONENT [1] (CO2) ======================== +=====================SWAP MOVES===================== +Insertion Performed: 12530 +Insertion Accepted: 3950 +Deletion Performed: 12512 +Deletion Accepted: 3938 +Reinsertion Performed: 24883 +Reinsertion Accepted: 4246 +==================================================== +=====================IDENTITY SWAP MOVES===================== +============================================================= +================================================================================================ Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00060, temp: 298.00000 +Number of Frameworks: 1 Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00060, temp: 298.00000 -Cycle: 0, 1 Adsorbate Molecules, Total Energy: -1798.95849 -Cycle: 50, 3 Adsorbate Molecules, Total Energy: -7153.74294 -Cycle: 100, 7 Adsorbate Molecules, Total Energy: -15342.59483 -Cycle: 150, 9 Adsorbate Molecules, Total Energy: -21744.06326 -Cycle: 200, 10 Adsorbate Molecules, Total Energy: -24338.70042 -Cycle: 250, 12 Adsorbate Molecules, Total Energy: -28783.03606 -Cycle: 300, 14 Adsorbate Molecules, Total Energy: -35732.62407 -Cycle: 350, 14 Adsorbate Molecules, Total Energy: -35823.90399 -Cycle: 400, 15 Adsorbate Molecules, Total Energy: -37972.51092 -Cycle: 450, 16 Adsorbate Molecules, Total Energy: -40104.58654 -Cycle: 500, 17 Adsorbate Molecules, Total Energy: -43080.40926 -Cycle: 550, 15 Adsorbate Molecules, Total Energy: -39322.00693 -Cycle: 600, 14 Adsorbate Molecules, Total Energy: -36426.01321 -Cycle: 650, 10 Adsorbate Molecules, Total Energy: -27013.97242 -Cycle: 700, 15 Adsorbate Molecules, Total Energy: -40591.81619 -Cycle: 750, 15 Adsorbate Molecules, Total Energy: -40626.92874 -Cycle: 800, 15 Adsorbate Molecules, Total Energy: -40442.13101 -Cycle: 850, 21 Adsorbate Molecules, Total Energy: -56630.32295 -Cycle: 900, 24 Adsorbate Molecules, Total Energy: -63309.92695 -Cycle: 950, 25 Adsorbate Molecules, Total Energy: -65631.71489 -Cycle: 1000, 26 Adsorbate Molecules, Total Energy: -66269.39728 -Cycle: 1050, 25 Adsorbate Molecules, Total Energy: -63939.64000 -Cycle: 1100, 23 Adsorbate Molecules, Total Energy: -58790.12663 -Cycle: 1150, 21 Adsorbate Molecules, Total Energy: -53374.90804 -Cycle: 1200, 21 Adsorbate Molecules, Total Energy: -54947.70877 -Cycle: 1250, 18 Adsorbate Molecules, Total Energy: -48193.77402 -Cycle: 1300, 21 Adsorbate Molecules, Total Energy: -55558.23124 -Cycle: 1350, 19 Adsorbate Molecules, Total Energy: -49834.71373 -Cycle: 1400, 18 Adsorbate Molecules, Total Energy: -47408.42315 -Cycle: 1450, 15 Adsorbate Molecules, Total Energy: -39240.13987 -Cycle: 1500, 18 Adsorbate Molecules, Total Energy: -47134.32932 -Cycle: 1550, 21 Adsorbate Molecules, Total Energy: -51159.00868 -Cycle: 1600, 20 Adsorbate Molecules, Total Energy: -50706.10893 -Cycle: 1650, 20 Adsorbate Molecules, Total Energy: -52534.67059 -Cycle: 1700, 19 Adsorbate Molecules, Total Energy: -49551.97063 -Cycle: 1750, 19 Adsorbate Molecules, Total Energy: -49072.54565 -Cycle: 1800, 16 Adsorbate Molecules, Total Energy: -43033.44118 -Cycle: 1850, 18 Adsorbate Molecules, Total Energy: -46795.28394 -Cycle: 1900, 16 Adsorbate Molecules, Total Energy: -41602.00969 -Cycle: 1950, 14 Adsorbate Molecules, Total Energy: -37198.75940 -Cycle: 2000, 15 Adsorbate Molecules, Total Energy: -39076.47189 -Cycle: 2050, 17 Adsorbate Molecules, Total Energy: -41256.61761 -Cycle: 2100, 21 Adsorbate Molecules, Total Energy: -51615.76328 -Cycle: 2150, 20 Adsorbate Molecules, Total Energy: -46945.12171 -Cycle: 2200, 20 Adsorbate Molecules, Total Energy: -49111.73448 -Cycle: 2250, 22 Adsorbate Molecules, Total Energy: -54789.25875 -Cycle: 2300, 22 Adsorbate Molecules, Total Energy: -55055.33319 -Cycle: 2350, 21 Adsorbate Molecules, Total Energy: -54174.02801 -Cycle: 2400, 22 Adsorbate Molecules, Total Energy: -55990.99858 -Cycle: 2450, 25 Adsorbate Molecules, Total Energy: -61278.66781 -Cycle: 2500, 23 Adsorbate Molecules, Total Energy: -55461.69960 -Cycle: 2550, 23 Adsorbate Molecules, Total Energy: -56111.47833 -Cycle: 2600, 23 Adsorbate Molecules, Total Energy: -56702.59309 -Cycle: 2650, 26 Adsorbate Molecules, Total Energy: -63752.09589 -Cycle: 2700, 28 Adsorbate Molecules, Total Energy: -68977.05220 -Cycle: 2750, 32 Adsorbate Molecules, Total Energy: -79505.07907 -Cycle: 2800, 26 Adsorbate Molecules, Total Energy: -65674.76609 -Cycle: 2850, 23 Adsorbate Molecules, Total Energy: -57571.61746 -Cycle: 2900, 24 Adsorbate Molecules, Total Energy: -60123.51592 -Cycle: 2950, 24 Adsorbate Molecules, Total Energy: -60060.77057 -Cycle: 3000, 25 Adsorbate Molecules, Total Energy: -62760.41862 -Cycle: 3050, 26 Adsorbate Molecules, Total Energy: -65770.97562 -Cycle: 3100, 24 Adsorbate Molecules, Total Energy: -60670.50034 -Cycle: 3150, 20 Adsorbate Molecules, Total Energy: -52346.94413 -Cycle: 3200, 19 Adsorbate Molecules, Total Energy: -49277.80075 -Cycle: 3250, 19 Adsorbate Molecules, Total Energy: -49349.95657 -Cycle: 3300, 17 Adsorbate Molecules, Total Energy: -41998.80087 -Cycle: 3350, 19 Adsorbate Molecules, Total Energy: -47929.12076 -Cycle: 3400, 18 Adsorbate Molecules, Total Energy: -46046.94557 -Cycle: 3450, 16 Adsorbate Molecules, Total Energy: -40104.84738 -Cycle: 3500, 16 Adsorbate Molecules, Total Energy: -38278.24758 -Cycle: 3550, 16 Adsorbate Molecules, Total Energy: -38036.82200 -Cycle: 3600, 17 Adsorbate Molecules, Total Energy: -39697.54915 -Cycle: 3650, 17 Adsorbate Molecules, Total Energy: -41467.41670 -Cycle: 3700, 18 Adsorbate Molecules, Total Energy: -43038.44697 -Cycle: 3750, 16 Adsorbate Molecules, Total Energy: -40381.77513 -Cycle: 3800, 18 Adsorbate Molecules, Total Energy: -44818.75807 -Cycle: 3850, 17 Adsorbate Molecules, Total Energy: -43723.55616 -Cycle: 3900, 16 Adsorbate Molecules, Total Energy: -41035.24380 -Cycle: 3950, 16 Adsorbate Molecules, Total Energy: -40060.58634 -Cycle: 4000, 14 Adsorbate Molecules, Total Energy: -35879.49254 -Cycle: 4050, 16 Adsorbate Molecules, Total Energy: -40954.09091 -Cycle: 4100, 16 Adsorbate Molecules, Total Energy: -41088.41892 -Cycle: 4150, 15 Adsorbate Molecules, Total Energy: -38836.16831 -Cycle: 4200, 17 Adsorbate Molecules, Total Energy: -44731.56534 -Cycle: 4250, 17 Adsorbate Molecules, Total Energy: -44418.27267 -Cycle: 4300, 19 Adsorbate Molecules, Total Energy: -46622.62102 -Cycle: 4350, 14 Adsorbate Molecules, Total Energy: -36061.26074 -Cycle: 4400, 14 Adsorbate Molecules, Total Energy: -35551.77528 -Cycle: 4450, 13 Adsorbate Molecules, Total Energy: -33590.54414 -Cycle: 4500, 15 Adsorbate Molecules, Total Energy: -37461.70876 -Cycle: 4550, 15 Adsorbate Molecules, Total Energy: -37414.14322 -Cycle: 4600, 15 Adsorbate Molecules, Total Energy: -37282.78404 -Cycle: 4650, 18 Adsorbate Molecules, Total Energy: -45125.54419 -Cycle: 4700, 19 Adsorbate Molecules, Total Energy: -47127.21379 -Cycle: 4750, 17 Adsorbate Molecules, Total Energy: -44245.17638 -Cycle: 4800, 16 Adsorbate Molecules, Total Energy: -41144.22825 -Cycle: 4850, 13 Adsorbate Molecules, Total Energy: -31121.87466 -Cycle: 4900, 13 Adsorbate Molecules, Total Energy: -31122.78127 -Cycle: 4950, 14 Adsorbate Molecules, Total Energy: -32922.72398 -Cycle: 5000, 18 Adsorbate Molecules, Total Energy: -43313.28792 -Cycle: 5050, 20 Adsorbate Molecules, Total Energy: -49764.89443 -Cycle: 5100, 20 Adsorbate Molecules, Total Energy: -49697.54894 -Cycle: 5150, 20 Adsorbate Molecules, Total Energy: -49239.92070 -Cycle: 5200, 19 Adsorbate Molecules, Total Energy: -47533.65971 -Cycle: 5250, 18 Adsorbate Molecules, Total Energy: -45300.47641 -Cycle: 5300, 17 Adsorbate Molecules, Total Energy: -43993.25759 -Cycle: 5350, 15 Adsorbate Molecules, Total Energy: -38202.62221 -Cycle: 5400, 16 Adsorbate Molecules, Total Energy: -40788.80076 -Cycle: 5450, 14 Adsorbate Molecules, Total Energy: -34831.44048 -Cycle: 5500, 14 Adsorbate Molecules, Total Energy: -36406.15533 -Cycle: 5550, 16 Adsorbate Molecules, Total Energy: -39563.70341 -Cycle: 5600, 15 Adsorbate Molecules, Total Energy: -35863.62520 -Cycle: 5650, 17 Adsorbate Molecules, Total Energy: -40629.32317 -Cycle: 5700, 18 Adsorbate Molecules, Total Energy: -44141.87340 -Cycle: 5750, 18 Adsorbate Molecules, Total Energy: -44304.48123 -Cycle: 5800, 16 Adsorbate Molecules, Total Energy: -38947.19119 -Cycle: 5850, 18 Adsorbate Molecules, Total Energy: -43174.12405 -Cycle: 5900, 19 Adsorbate Molecules, Total Energy: -46430.08009 -Cycle: 5950, 15 Adsorbate Molecules, Total Energy: -36851.72775 -Cycle: 6000, 10 Adsorbate Molecules, Total Energy: -24442.74655 -Cycle: 6050, 13 Adsorbate Molecules, Total Energy: -31853.53315 -Cycle: 6100, 13 Adsorbate Molecules, Total Energy: -32300.04029 -Cycle: 6150, 15 Adsorbate Molecules, Total Energy: -36679.76839 -Cycle: 6200, 18 Adsorbate Molecules, Total Energy: -44263.93985 -Cycle: 6250, 19 Adsorbate Molecules, Total Energy: -46457.88162 -Cycle: 6300, 19 Adsorbate Molecules, Total Energy: -44756.08080 -Cycle: 6350, 20 Adsorbate Molecules, Total Energy: -47633.75828 -Cycle: 6400, 20 Adsorbate Molecules, Total Energy: -47699.39426 -Cycle: 6450, 23 Adsorbate Molecules, Total Energy: -54604.03448 -Cycle: 6500, 22 Adsorbate Molecules, Total Energy: -52080.71081 -Cycle: 6550, 19 Adsorbate Molecules, Total Energy: -44821.37522 -Cycle: 6600, 19 Adsorbate Molecules, Total Energy: -45866.09585 -Cycle: 6650, 19 Adsorbate Molecules, Total Energy: -47681.74821 -Cycle: 6700, 18 Adsorbate Molecules, Total Energy: -45730.52775 -Cycle: 6750, 20 Adsorbate Molecules, Total Energy: -51593.77060 -Cycle: 6800, 22 Adsorbate Molecules, Total Energy: -57121.50025 -Cycle: 6850, 24 Adsorbate Molecules, Total Energy: -62391.84612 -Cycle: 6900, 24 Adsorbate Molecules, Total Energy: -60030.27365 -Cycle: 6950, 22 Adsorbate Molecules, Total Energy: -56296.35742 -Cycle: 7000, 22 Adsorbate Molecules, Total Energy: -56266.43410 -Cycle: 7050, 22 Adsorbate Molecules, Total Energy: -58296.45245 -Cycle: 7100, 24 Adsorbate Molecules, Total Energy: -62135.73746 -Cycle: 7150, 25 Adsorbate Molecules, Total Energy: -63043.84442 -Cycle: 7200, 27 Adsorbate Molecules, Total Energy: -66947.92950 -Cycle: 7250, 23 Adsorbate Molecules, Total Energy: -57991.63415 -Cycle: 7300, 23 Adsorbate Molecules, Total Energy: -58812.76946 -Cycle: 7350, 23 Adsorbate Molecules, Total Energy: -56898.10644 -Cycle: 7400, 22 Adsorbate Molecules, Total Energy: -53918.62521 -Cycle: 7450, 24 Adsorbate Molecules, Total Energy: -59019.28233 -Cycle: 7500, 24 Adsorbate Molecules, Total Energy: -59710.21658 -Cycle: 7550, 24 Adsorbate Molecules, Total Energy: -60873.49316 -Cycle: 7600, 26 Adsorbate Molecules, Total Energy: -65170.63229 -Cycle: 7650, 29 Adsorbate Molecules, Total Energy: -69550.70897 -Cycle: 7700, 29 Adsorbate Molecules, Total Energy: -72262.46995 -Cycle: 7750, 27 Adsorbate Molecules, Total Energy: -66437.61397 -Cycle: 7800, 27 Adsorbate Molecules, Total Energy: -65801.61456 -Cycle: 7850, 24 Adsorbate Molecules, Total Energy: -59757.01074 -Cycle: 7900, 22 Adsorbate Molecules, Total Energy: -55938.62018 -Cycle: 7950, 24 Adsorbate Molecules, Total Energy: -61827.72915 -Cycle: 8000, 24 Adsorbate Molecules, Total Energy: -62546.39793 -Cycle: 8050, 27 Adsorbate Molecules, Total Energy: -68224.15850 -Cycle: 8100, 23 Adsorbate Molecules, Total Energy: -58425.03522 -Cycle: 8150, 25 Adsorbate Molecules, Total Energy: -64157.04826 -Cycle: 8200, 25 Adsorbate Molecules, Total Energy: -63312.49647 -Cycle: 8250, 24 Adsorbate Molecules, Total Energy: -61686.60067 -Cycle: 8300, 23 Adsorbate Molecules, Total Energy: -57878.68251 -Cycle: 8350, 23 Adsorbate Molecules, Total Energy: -59754.45272 -Cycle: 8400, 24 Adsorbate Molecules, Total Energy: -61762.06793 -Cycle: 8450, 27 Adsorbate Molecules, Total Energy: -69136.40971 -Cycle: 8500, 28 Adsorbate Molecules, Total Energy: -71166.64382 -Cycle: 8550, 25 Adsorbate Molecules, Total Energy: -62560.40913 -Cycle: 8600, 23 Adsorbate Molecules, Total Energy: -58024.39563 -Cycle: 8650, 23 Adsorbate Molecules, Total Energy: -58624.89685 -Cycle: 8700, 23 Adsorbate Molecules, Total Energy: -59124.32834 -Cycle: 8750, 21 Adsorbate Molecules, Total Energy: -53186.92759 -Cycle: 8800, 21 Adsorbate Molecules, Total Energy: -54494.04917 -Cycle: 8850, 20 Adsorbate Molecules, Total Energy: -51611.62516 -Cycle: 8900, 18 Adsorbate Molecules, Total Energy: -46512.26739 -Cycle: 8950, 15 Adsorbate Molecules, Total Energy: -38000.67900 -Cycle: 9000, 17 Adsorbate Molecules, Total Energy: -42011.70179 -Cycle: 9050, 19 Adsorbate Molecules, Total Energy: -48013.17300 -Cycle: 9100, 18 Adsorbate Molecules, Total Energy: -47447.97721 -Cycle: 9150, 19 Adsorbate Molecules, Total Energy: -50091.76656 -Cycle: 9200, 17 Adsorbate Molecules, Total Energy: -45059.27667 -Cycle: 9250, 20 Adsorbate Molecules, Total Energy: -52708.46638 -Cycle: 9300, 22 Adsorbate Molecules, Total Energy: -58554.03123 -Cycle: 9350, 19 Adsorbate Molecules, Total Energy: -49576.72472 -Cycle: 9400, 19 Adsorbate Molecules, Total Energy: -49756.77485 -Cycle: 9450, 18 Adsorbate Molecules, Total Energy: -47605.41916 -Cycle: 9500, 19 Adsorbate Molecules, Total Energy: -50850.45329 -Cycle: 9550, 19 Adsorbate Molecules, Total Energy: -49342.29741 -Cycle: 9600, 20 Adsorbate Molecules, Total Energy: -51025.82796 -Cycle: 9650, 21 Adsorbate Molecules, Total Energy: -52575.17784 -Cycle: 9700, 21 Adsorbate Molecules, Total Energy: -52491.03778 -Cycle: 9750, 21 Adsorbate Molecules, Total Energy: -53111.47526 -Cycle: 9800, 20 Adsorbate Molecules, Total Energy: -51358.40314 -Cycle: 9850, 21 Adsorbate Molecules, Total Energy: -54110.58920 -Cycle: 9900, 21 Adsorbate Molecules, Total Energy: -54315.90000 -Cycle: 9950, 20 Adsorbate Molecules, Total Energy: -49342.21243 -Cycle: 10000, 19 Adsorbate Molecules, Total Energy: -47354.64647 -Cycle: 10050, 20 Adsorbate Molecules, Total Energy: -50144.09781 -Cycle: 10100, 18 Adsorbate Molecules, Total Energy: -43123.13241 -Cycle: 10150, 17 Adsorbate Molecules, Total Energy: -40726.62336 -Cycle: 10200, 17 Adsorbate Molecules, Total Energy: -43416.89605 -Cycle: 10250, 18 Adsorbate Molecules, Total Energy: -46189.93057 -Cycle: 10300, 19 Adsorbate Molecules, Total Energy: -48089.89347 -Cycle: 10350, 21 Adsorbate Molecules, Total Energy: -51830.26704 -Cycle: 10400, 19 Adsorbate Molecules, Total Energy: -47370.44525 -Cycle: 10450, 22 Adsorbate Molecules, Total Energy: -54302.33074 -Cycle: 10500, 23 Adsorbate Molecules, Total Energy: -56651.07586 -Cycle: 10550, 22 Adsorbate Molecules, Total Energy: -55200.22544 -Cycle: 10600, 23 Adsorbate Molecules, Total Energy: -58512.06754 -Cycle: 10650, 23 Adsorbate Molecules, Total Energy: -56789.28637 -Cycle: 10700, 20 Adsorbate Molecules, Total Energy: -49439.05947 -Cycle: 10750, 23 Adsorbate Molecules, Total Energy: -56513.16390 -Cycle: 10800, 23 Adsorbate Molecules, Total Energy: -57002.41553 -Cycle: 10850, 22 Adsorbate Molecules, Total Energy: -54483.26478 -Cycle: 10900, 22 Adsorbate Molecules, Total Energy: -55149.42507 -Cycle: 10950, 23 Adsorbate Molecules, Total Energy: -59163.15501 -Cycle: 11000, 25 Adsorbate Molecules, Total Energy: -63444.99377 -Cycle: 11050, 26 Adsorbate Molecules, Total Energy: -65373.67715 -Cycle: 11100, 26 Adsorbate Molecules, Total Energy: -63924.62285 -Cycle: 11150, 25 Adsorbate Molecules, Total Energy: -60813.44302 -Cycle: 11200, 26 Adsorbate Molecules, Total Energy: -62778.41023 -Cycle: 11250, 23 Adsorbate Molecules, Total Energy: -57168.08374 -Cycle: 11300, 22 Adsorbate Molecules, Total Energy: -53783.70523 -Cycle: 11350, 18 Adsorbate Molecules, Total Energy: -45248.10658 -Cycle: 11400, 17 Adsorbate Molecules, Total Energy: -42875.04430 -Cycle: 11450, 20 Adsorbate Molecules, Total Energy: -49221.42386 -Cycle: 11500, 17 Adsorbate Molecules, Total Energy: -41159.56726 -Cycle: 11550, 19 Adsorbate Molecules, Total Energy: -44893.44962 -Cycle: 11600, 17 Adsorbate Molecules, Total Energy: -40843.77323 -Cycle: 11650, 18 Adsorbate Molecules, Total Energy: -42585.75137 -Cycle: 11700, 19 Adsorbate Molecules, Total Energy: -43858.05768 -Cycle: 11750, 19 Adsorbate Molecules, Total Energy: -44684.14525 -Cycle: 11800, 17 Adsorbate Molecules, Total Energy: -41689.12422 -Cycle: 11850, 18 Adsorbate Molecules, Total Energy: -43798.41289 -Cycle: 11900, 20 Adsorbate Molecules, Total Energy: -47154.92107 -Cycle: 11950, 20 Adsorbate Molecules, Total Energy: -48697.48341 -Cycle: 12000, 21 Adsorbate Molecules, Total Energy: -51712.99507 -Cycle: 12050, 21 Adsorbate Molecules, Total Energy: -52808.70117 -Cycle: 12100, 22 Adsorbate Molecules, Total Energy: -54291.25014 -Cycle: 12150, 23 Adsorbate Molecules, Total Energy: -54850.36069 -Cycle: 12200, 22 Adsorbate Molecules, Total Energy: -52844.03929 -Cycle: 12250, 21 Adsorbate Molecules, Total Energy: -51025.70396 -Cycle: 12300, 20 Adsorbate Molecules, Total Energy: -50723.18952 -Cycle: 12350, 17 Adsorbate Molecules, Total Energy: -43014.14946 -Cycle: 12400, 17 Adsorbate Molecules, Total Energy: -43032.56487 -Cycle: 12450, 19 Adsorbate Molecules, Total Energy: -48517.06929 -Cycle: 12500, 18 Adsorbate Molecules, Total Energy: -46322.09530 -Cycle: 12550, 14 Adsorbate Molecules, Total Energy: -34916.27792 -Cycle: 12600, 12 Adsorbate Molecules, Total Energy: -32022.65672 -Cycle: 12650, 15 Adsorbate Molecules, Total Energy: -40125.29829 -Cycle: 12700, 16 Adsorbate Molecules, Total Energy: -41169.49483 -Cycle: 12750, 15 Adsorbate Molecules, Total Energy: -39270.85715 -Cycle: 12800, 15 Adsorbate Molecules, Total Energy: -39092.06632 -Cycle: 12850, 18 Adsorbate Molecules, Total Energy: -45867.80922 -Cycle: 12900, 22 Adsorbate Molecules, Total Energy: -54591.93442 -Cycle: 12950, 23 Adsorbate Molecules, Total Energy: -58299.81651 -Cycle: 13000, 21 Adsorbate Molecules, Total Energy: -53669.76784 -Cycle: 13050, 18 Adsorbate Molecules, Total Energy: -45303.57538 -Cycle: 13100, 18 Adsorbate Molecules, Total Energy: -46557.21599 -Cycle: 13150, 19 Adsorbate Molecules, Total Energy: -49275.95474 -Cycle: 13200, 15 Adsorbate Molecules, Total Energy: -38310.35286 -Cycle: 13250, 16 Adsorbate Molecules, Total Energy: -41384.17986 -Cycle: 13300, 16 Adsorbate Molecules, Total Energy: -40995.83491 -Cycle: 13350, 19 Adsorbate Molecules, Total Energy: -49072.37913 -Cycle: 13400, 20 Adsorbate Molecules, Total Energy: -51363.06359 -Cycle: 13450, 21 Adsorbate Molecules, Total Energy: -54940.82193 -Cycle: 13500, 26 Adsorbate Molecules, Total Energy: -65767.73582 -Cycle: 13550, 27 Adsorbate Molecules, Total Energy: -67308.22906 -Cycle: 13600, 27 Adsorbate Molecules, Total Energy: -65999.42898 -Cycle: 13650, 25 Adsorbate Molecules, Total Energy: -64290.15975 -Cycle: 13700, 23 Adsorbate Molecules, Total Energy: -58560.36682 -Cycle: 13750, 25 Adsorbate Molecules, Total Energy: -63317.55584 -Cycle: 13800, 26 Adsorbate Molecules, Total Energy: -65528.10073 -Cycle: 13850, 26 Adsorbate Molecules, Total Energy: -63856.80602 -Cycle: 13900, 28 Adsorbate Molecules, Total Energy: -70082.80362 -Cycle: 13950, 23 Adsorbate Molecules, Total Energy: -60302.66087 -Cycle: 14000, 24 Adsorbate Molecules, Total Energy: -61223.20977 -Cycle: 14050, 23 Adsorbate Molecules, Total Energy: -57173.88126 -Cycle: 14100, 24 Adsorbate Molecules, Total Energy: -62739.65146 -Cycle: 14150, 24 Adsorbate Molecules, Total Energy: -60907.96759 -Cycle: 14200, 23 Adsorbate Molecules, Total Energy: -58280.95541 -Cycle: 14250, 18 Adsorbate Molecules, Total Energy: -47118.16315 -Cycle: 14300, 17 Adsorbate Molecules, Total Energy: -43212.48758 -Cycle: 14350, 16 Adsorbate Molecules, Total Energy: -42135.20884 -Cycle: 14400, 17 Adsorbate Molecules, Total Energy: -43088.42502 -Cycle: 14450, 15 Adsorbate Molecules, Total Energy: -38636.49236 -Cycle: 14500, 13 Adsorbate Molecules, Total Energy: -33777.82127 -Cycle: 14550, 13 Adsorbate Molecules, Total Energy: -33500.83703 -Cycle: 14600, 14 Adsorbate Molecules, Total Energy: -35862.70081 -Cycle: 14650, 15 Adsorbate Molecules, Total Energy: -37006.02766 -Cycle: 14700, 16 Adsorbate Molecules, Total Energy: -39944.13352 -Cycle: 14750, 17 Adsorbate Molecules, Total Energy: -41295.01566 -Cycle: 14800, 19 Adsorbate Molecules, Total Energy: -44212.59923 -Cycle: 14850, 20 Adsorbate Molecules, Total Energy: -45815.15583 -Cycle: 14900, 17 Adsorbate Molecules, Total Energy: -40301.30735 -Cycle: 14950, 15 Adsorbate Molecules, Total Energy: -37051.18858 -Cycle: 15000, 15 Adsorbate Molecules, Total Energy: -36611.25925 -Cycle: 15050, 14 Adsorbate Molecules, Total Energy: -34252.03969 -Cycle: 15100, 14 Adsorbate Molecules, Total Energy: -34729.09219 -Cycle: 15150, 15 Adsorbate Molecules, Total Energy: -37418.68720 -Cycle: 15200, 16 Adsorbate Molecules, Total Energy: -40935.03337 -Cycle: 15250, 16 Adsorbate Molecules, Total Energy: -40888.04623 -Cycle: 15300, 16 Adsorbate Molecules, Total Energy: -41785.77215 -Cycle: 15350, 14 Adsorbate Molecules, Total Energy: -36269.05047 -Cycle: 15400, 15 Adsorbate Molecules, Total Energy: -38940.48155 -Cycle: 15450, 20 Adsorbate Molecules, Total Energy: -50643.12059 -Cycle: 15500, 20 Adsorbate Molecules, Total Energy: -49249.79535 -Cycle: 15550, 21 Adsorbate Molecules, Total Energy: -51344.42387 -Cycle: 15600, 20 Adsorbate Molecules, Total Energy: -49721.81041 -Cycle: 15650, 18 Adsorbate Molecules, Total Energy: -45169.50668 -Cycle: 15700, 20 Adsorbate Molecules, Total Energy: -49772.78792 -Cycle: 15750, 20 Adsorbate Molecules, Total Energy: -50626.62390 -Cycle: 15800, 19 Adsorbate Molecules, Total Energy: -48558.24755 -Cycle: 15850, 19 Adsorbate Molecules, Total Energy: -49190.75584 -Cycle: 15900, 20 Adsorbate Molecules, Total Energy: -51020.92447 -Cycle: 15950, 18 Adsorbate Molecules, Total Energy: -45645.22526 -Cycle: 16000, 19 Adsorbate Molecules, Total Energy: -48638.63751 -Cycle: 16050, 20 Adsorbate Molecules, Total Energy: -51063.29310 -Cycle: 16100, 17 Adsorbate Molecules, Total Energy: -43373.84600 -Cycle: 16150, 20 Adsorbate Molecules, Total Energy: -50687.36668 -Cycle: 16200, 18 Adsorbate Molecules, Total Energy: -45779.78271 -Cycle: 16250, 19 Adsorbate Molecules, Total Energy: -48525.37455 -Cycle: 16300, 19 Adsorbate Molecules, Total Energy: -49109.13151 -Cycle: 16350, 19 Adsorbate Molecules, Total Energy: -48562.91808 -Cycle: 16400, 22 Adsorbate Molecules, Total Energy: -55262.43154 -Cycle: 16450, 22 Adsorbate Molecules, Total Energy: -56113.08755 -Cycle: 16500, 21 Adsorbate Molecules, Total Energy: -53110.23096 -Cycle: 16550, 21 Adsorbate Molecules, Total Energy: -52948.07297 -Cycle: 16600, 19 Adsorbate Molecules, Total Energy: -48818.04228 -Cycle: 16650, 19 Adsorbate Molecules, Total Energy: -48113.12481 -Cycle: 16700, 20 Adsorbate Molecules, Total Energy: -51982.02568 -Cycle: 16750, 20 Adsorbate Molecules, Total Energy: -50712.11569 -Cycle: 16800, 19 Adsorbate Molecules, Total Energy: -48471.66173 -Cycle: 16850, 22 Adsorbate Molecules, Total Energy: -53833.37184 -Cycle: 16900, 23 Adsorbate Molecules, Total Energy: -57454.02157 -Cycle: 16950, 23 Adsorbate Molecules, Total Energy: -58247.90860 -Cycle: 17000, 22 Adsorbate Molecules, Total Energy: -56686.17842 -Cycle: 17050, 22 Adsorbate Molecules, Total Energy: -57325.96251 -Cycle: 17100, 20 Adsorbate Molecules, Total Energy: -52025.21879 -Cycle: 17150, 20 Adsorbate Molecules, Total Energy: -50485.26377 -Cycle: 17200, 20 Adsorbate Molecules, Total Energy: -50908.63532 -Cycle: 17250, 21 Adsorbate Molecules, Total Energy: -53792.67327 -Cycle: 17300, 21 Adsorbate Molecules, Total Energy: -54256.41526 -Cycle: 17350, 17 Adsorbate Molecules, Total Energy: -45287.29328 -Cycle: 17400, 16 Adsorbate Molecules, Total Energy: -41073.48226 -Cycle: 17450, 16 Adsorbate Molecules, Total Energy: -40534.00838 -Cycle: 17500, 16 Adsorbate Molecules, Total Energy: -40226.09892 -Cycle: 17550, 13 Adsorbate Molecules, Total Energy: -32965.51207 -Cycle: 17600, 15 Adsorbate Molecules, Total Energy: -37029.07591 -Cycle: 17650, 15 Adsorbate Molecules, Total Energy: -36797.42201 -Cycle: 17700, 14 Adsorbate Molecules, Total Energy: -34625.56840 -Cycle: 17750, 15 Adsorbate Molecules, Total Energy: -37416.21820 -Cycle: 17800, 17 Adsorbate Molecules, Total Energy: -41864.24323 -Cycle: 17850, 19 Adsorbate Molecules, Total Energy: -46176.08855 -Cycle: 17900, 22 Adsorbate Molecules, Total Energy: -54426.61859 -Cycle: 17950, 21 Adsorbate Molecules, Total Energy: -51768.38748 -Cycle: 18000, 21 Adsorbate Molecules, Total Energy: -52238.21043 -Cycle: 18050, 21 Adsorbate Molecules, Total Energy: -53073.93622 -Cycle: 18100, 21 Adsorbate Molecules, Total Energy: -52965.61217 -Cycle: 18150, 19 Adsorbate Molecules, Total Energy: -48507.17422 -Cycle: 18200, 17 Adsorbate Molecules, Total Energy: -42888.00301 -Cycle: 18250, 19 Adsorbate Molecules, Total Energy: -48119.22951 -Cycle: 18300, 19 Adsorbate Molecules, Total Energy: -49118.74615 -Cycle: 18350, 17 Adsorbate Molecules, Total Energy: -45175.80321 -Cycle: 18400, 18 Adsorbate Molecules, Total Energy: -45917.85900 -Cycle: 18450, 20 Adsorbate Molecules, Total Energy: -48975.82068 -Cycle: 18500, 18 Adsorbate Molecules, Total Energy: -47756.79259 -Cycle: 18550, 19 Adsorbate Molecules, Total Energy: -48956.48075 -Cycle: 18600, 23 Adsorbate Molecules, Total Energy: -57432.37198 -Cycle: 18650, 24 Adsorbate Molecules, Total Energy: -60564.23794 -Cycle: 18700, 22 Adsorbate Molecules, Total Energy: -57804.98067 -Cycle: 18750, 24 Adsorbate Molecules, Total Energy: -63273.05724 -Cycle: 18800, 22 Adsorbate Molecules, Total Energy: -59060.99945 -Cycle: 18850, 21 Adsorbate Molecules, Total Energy: -54567.32590 -Cycle: 18900, 21 Adsorbate Molecules, Total Energy: -53860.46437 -Cycle: 18950, 22 Adsorbate Molecules, Total Energy: -54601.44209 -Cycle: 19000, 20 Adsorbate Molecules, Total Energy: -50063.93831 -Cycle: 19050, 22 Adsorbate Molecules, Total Energy: -53605.30038 -Cycle: 19100, 23 Adsorbate Molecules, Total Energy: -56619.59015 -Cycle: 19150, 26 Adsorbate Molecules, Total Energy: -63598.80413 -Cycle: 19200, 24 Adsorbate Molecules, Total Energy: -58021.94454 -Cycle: 19250, 23 Adsorbate Molecules, Total Energy: -56264.76227 -Cycle: 19300, 23 Adsorbate Molecules, Total Energy: -57956.98814 -Cycle: 19350, 19 Adsorbate Molecules, Total Energy: -48088.23242 -Cycle: 19400, 18 Adsorbate Molecules, Total Energy: -45665.25908 -Cycle: 19450, 19 Adsorbate Molecules, Total Energy: -47175.86863 -Cycle: 19500, 19 Adsorbate Molecules, Total Energy: -47456.64248 -Cycle: 19550, 17 Adsorbate Molecules, Total Energy: -43494.37987 -Cycle: 19600, 18 Adsorbate Molecules, Total Energy: -46028.49621 -Cycle: 19650, 17 Adsorbate Molecules, Total Energy: -42929.25597 -Cycle: 19700, 17 Adsorbate Molecules, Total Energy: -42461.25926 -Cycle: 19750, 19 Adsorbate Molecules, Total Energy: -47830.72380 -Cycle: 19800, 20 Adsorbate Molecules, Total Energy: -48771.75278 -Cycle: 19850, 17 Adsorbate Molecules, Total Energy: -40989.78662 -Cycle: 19900, 14 Adsorbate Molecules, Total Energy: -35768.87166 -Cycle: 19950, 14 Adsorbate Molecules, Total Energy: -36916.01490 -Cycle: 20000, 15 Adsorbate Molecules, Total Energy: -39069.66568 -Cycle: 20050, 17 Adsorbate Molecules, Total Energy: -42731.70538 -Cycle: 20100, 17 Adsorbate Molecules, Total Energy: -43851.84736 -Cycle: 20150, 18 Adsorbate Molecules, Total Energy: -45294.93210 -Cycle: 20200, 17 Adsorbate Molecules, Total Energy: -42032.66767 -Cycle: 20250, 18 Adsorbate Molecules, Total Energy: -44100.64276 -Cycle: 20300, 18 Adsorbate Molecules, Total Energy: -44627.48257 -Cycle: 20350, 19 Adsorbate Molecules, Total Energy: -46648.96193 -Cycle: 20400, 20 Adsorbate Molecules, Total Energy: -48851.34523 -Cycle: 20450, 18 Adsorbate Molecules, Total Energy: -44416.26719 -Cycle: 20500, 18 Adsorbate Molecules, Total Energy: -45628.08662 -Cycle: 20550, 15 Adsorbate Molecules, Total Energy: -37943.47241 -Cycle: 20600, 18 Adsorbate Molecules, Total Energy: -44819.24329 -Cycle: 20650, 20 Adsorbate Molecules, Total Energy: -50556.01815 -Cycle: 20700, 20 Adsorbate Molecules, Total Energy: -50580.65302 -Cycle: 20750, 18 Adsorbate Molecules, Total Energy: -45096.86522 -Cycle: 20800, 19 Adsorbate Molecules, Total Energy: -47820.04036 -Cycle: 20850, 18 Adsorbate Molecules, Total Energy: -45741.62400 -Cycle: 20900, 18 Adsorbate Molecules, Total Energy: -46789.62382 -Cycle: 20950, 17 Adsorbate Molecules, Total Energy: -45621.66222 -Cycle: 21000, 18 Adsorbate Molecules, Total Energy: -46194.52514 -Cycle: 21050, 18 Adsorbate Molecules, Total Energy: -46255.85239 -Cycle: 21100, 20 Adsorbate Molecules, Total Energy: -51220.00499 -Cycle: 21150, 19 Adsorbate Molecules, Total Energy: -48459.44782 -Cycle: 21200, 20 Adsorbate Molecules, Total Energy: -50130.35641 -Cycle: 21250, 22 Adsorbate Molecules, Total Energy: -54983.17330 -Cycle: 21300, 21 Adsorbate Molecules, Total Energy: -51213.05119 -Cycle: 21350, 18 Adsorbate Molecules, Total Energy: -42705.39839 -Cycle: 21400, 20 Adsorbate Molecules, Total Energy: -47797.33034 -Cycle: 21450, 20 Adsorbate Molecules, Total Energy: -45942.87976 -Cycle: 21500, 18 Adsorbate Molecules, Total Energy: -42856.15403 -Cycle: 21550, 18 Adsorbate Molecules, Total Energy: -43740.08652 -Cycle: 21600, 16 Adsorbate Molecules, Total Energy: -38821.07369 -Cycle: 21650, 19 Adsorbate Molecules, Total Energy: -46519.18040 -Cycle: 21700, 23 Adsorbate Molecules, Total Energy: -55419.39775 -Cycle: 21750, 15 Adsorbate Molecules, Total Energy: -37127.79150 -Cycle: 21800, 12 Adsorbate Molecules, Total Energy: -30387.05785 -Cycle: 21850, 14 Adsorbate Molecules, Total Energy: -34882.48604 -Cycle: 21900, 15 Adsorbate Molecules, Total Energy: -38186.39470 -Cycle: 21950, 16 Adsorbate Molecules, Total Energy: -40652.83138 -Cycle: 22000, 21 Adsorbate Molecules, Total Energy: -52506.51901 -Cycle: 22050, 18 Adsorbate Molecules, Total Energy: -45946.17842 -Cycle: 22100, 17 Adsorbate Molecules, Total Energy: -43094.83814 -Cycle: 22150, 17 Adsorbate Molecules, Total Energy: -42833.75805 -Cycle: 22200, 20 Adsorbate Molecules, Total Energy: -49639.89717 -Cycle: 22250, 22 Adsorbate Molecules, Total Energy: -53451.71116 -Cycle: 22300, 21 Adsorbate Molecules, Total Energy: -51916.58391 -Cycle: 22350, 17 Adsorbate Molecules, Total Energy: -42922.23652 -Cycle: 22400, 19 Adsorbate Molecules, Total Energy: -47154.99245 -Cycle: 22450, 19 Adsorbate Molecules, Total Energy: -46551.71125 -Cycle: 22500, 21 Adsorbate Molecules, Total Energy: -51374.50994 -Cycle: 22550, 20 Adsorbate Molecules, Total Energy: -49692.59139 -Cycle: 22600, 24 Adsorbate Molecules, Total Energy: -59270.93405 -Cycle: 22650, 24 Adsorbate Molecules, Total Energy: -60972.61832 -Cycle: 22700, 23 Adsorbate Molecules, Total Energy: -58660.92997 -Cycle: 22750, 24 Adsorbate Molecules, Total Energy: -60604.68447 -Cycle: 22800, 27 Adsorbate Molecules, Total Energy: -67644.80904 -Cycle: 22850, 26 Adsorbate Molecules, Total Energy: -65730.10322 -Cycle: 22900, 29 Adsorbate Molecules, Total Energy: -73208.16627 -Cycle: 22950, 28 Adsorbate Molecules, Total Energy: -71304.65787 -Cycle: 23000, 29 Adsorbate Molecules, Total Energy: -73685.95187 -Cycle: 23050, 26 Adsorbate Molecules, Total Energy: -66260.78026 -Cycle: 23100, 29 Adsorbate Molecules, Total Energy: -75007.53626 -Cycle: 23150, 26 Adsorbate Molecules, Total Energy: -68245.70226 -Cycle: 23200, 26 Adsorbate Molecules, Total Energy: -69661.12570 -Cycle: 23250, 24 Adsorbate Molecules, Total Energy: -64606.79373 -Cycle: 23300, 26 Adsorbate Molecules, Total Energy: -68617.23886 -Cycle: 23350, 25 Adsorbate Molecules, Total Energy: -64684.94985 -Cycle: 23400, 25 Adsorbate Molecules, Total Energy: -63585.30827 -Cycle: 23450, 24 Adsorbate Molecules, Total Energy: -61803.94139 -Cycle: 23500, 22 Adsorbate Molecules, Total Energy: -57855.80852 -Cycle: 23550, 22 Adsorbate Molecules, Total Energy: -59015.99211 -Cycle: 23600, 21 Adsorbate Molecules, Total Energy: -56050.32900 -Cycle: 23650, 21 Adsorbate Molecules, Total Energy: -55847.13303 -Cycle: 23700, 26 Adsorbate Molecules, Total Energy: -62778.39842 -Cycle: 23750, 26 Adsorbate Molecules, Total Energy: -62873.81223 -Cycle: 23800, 22 Adsorbate Molecules, Total Energy: -54700.75387 -Cycle: 23850, 23 Adsorbate Molecules, Total Energy: -58366.84920 -Cycle: 23900, 19 Adsorbate Molecules, Total Energy: -48690.27918 -Cycle: 23950, 20 Adsorbate Molecules, Total Energy: -51528.86388 -Cycle: 24000, 19 Adsorbate Molecules, Total Energy: -48707.27717 -Cycle: 24050, 19 Adsorbate Molecules, Total Energy: -48355.27708 -Cycle: 24100, 22 Adsorbate Molecules, Total Energy: -55143.84803 -Cycle: 24150, 22 Adsorbate Molecules, Total Energy: -57706.36131 -Cycle: 24200, 23 Adsorbate Molecules, Total Energy: -59683.80374 -Cycle: 24250, 20 Adsorbate Molecules, Total Energy: -52501.06260 -Cycle: 24300, 20 Adsorbate Molecules, Total Energy: -53631.43636 -Cycle: 24350, 22 Adsorbate Molecules, Total Energy: -56464.54639 -Cycle: 24400, 19 Adsorbate Molecules, Total Energy: -50175.77208 -Cycle: 24450, 16 Adsorbate Molecules, Total Energy: -42062.27833 -Cycle: 24500, 16 Adsorbate Molecules, Total Energy: -43021.67896 -Cycle: 24550, 17 Adsorbate Molecules, Total Energy: -44917.86438 -Cycle: 24600, 19 Adsorbate Molecules, Total Energy: -47554.97155 -Cycle: 24650, 21 Adsorbate Molecules, Total Energy: -50940.69651 -Cycle: 24700, 19 Adsorbate Molecules, Total Energy: -47978.00211 -Cycle: 24750, 17 Adsorbate Molecules, Total Energy: -43014.11697 -Cycle: 24800, 17 Adsorbate Molecules, Total Energy: -44833.01048 -Cycle: 24850, 16 Adsorbate Molecules, Total Energy: -42076.56620 -Cycle: 24900, 18 Adsorbate Molecules, Total Energy: -46644.93403 -Cycle: 24950, 18 Adsorbate Molecules, Total Energy: -45387.30471 -Cycle: 25000, 19 Adsorbate Molecules, Total Energy: -44726.66009 -Cycle: 25050, 18 Adsorbate Molecules, Total Energy: -43586.98086 -Cycle: 25100, 20 Adsorbate Molecules, Total Energy: -45550.69446 -Cycle: 25150, 22 Adsorbate Molecules, Total Energy: -51735.23025 -Cycle: 25200, 21 Adsorbate Molecules, Total Energy: -51860.42233 -Cycle: 25250, 19 Adsorbate Molecules, Total Energy: -45412.22749 -Cycle: 25300, 14 Adsorbate Molecules, Total Energy: -34627.98446 -Cycle: 25350, 16 Adsorbate Molecules, Total Energy: -38991.06960 -Cycle: 25400, 15 Adsorbate Molecules, Total Energy: -35772.02000 -Cycle: 25450, 16 Adsorbate Molecules, Total Energy: -36973.47610 -Cycle: 25500, 15 Adsorbate Molecules, Total Energy: -36390.62224 -Cycle: 25550, 18 Adsorbate Molecules, Total Energy: -43163.49017 -Cycle: 25600, 16 Adsorbate Molecules, Total Energy: -38835.63643 -Cycle: 25650, 18 Adsorbate Molecules, Total Energy: -43056.86275 -Cycle: 25700, 16 Adsorbate Molecules, Total Energy: -38372.53505 -Cycle: 25750, 19 Adsorbate Molecules, Total Energy: -43457.08453 -Cycle: 25800, 17 Adsorbate Molecules, Total Energy: -39608.72756 -Cycle: 25850, 15 Adsorbate Molecules, Total Energy: -36249.64009 -Cycle: 25900, 13 Adsorbate Molecules, Total Energy: -32022.93737 -Cycle: 25950, 13 Adsorbate Molecules, Total Energy: -31717.77180 -Cycle: 26000, 12 Adsorbate Molecules, Total Energy: -31133.30041 -Cycle: 26050, 12 Adsorbate Molecules, Total Energy: -31169.26445 -Cycle: 26100, 14 Adsorbate Molecules, Total Energy: -36616.08431 -Cycle: 26150, 15 Adsorbate Molecules, Total Energy: -37522.56198 -Cycle: 26200, 19 Adsorbate Molecules, Total Energy: -45304.94672 -Cycle: 26250, 20 Adsorbate Molecules, Total Energy: -48216.46592 -Cycle: 26300, 20 Adsorbate Molecules, Total Energy: -48696.51807 -Cycle: 26350, 16 Adsorbate Molecules, Total Energy: -39855.06983 -Cycle: 26400, 18 Adsorbate Molecules, Total Energy: -44052.70564 -Cycle: 26450, 18 Adsorbate Molecules, Total Energy: -42064.58934 -Cycle: 26500, 19 Adsorbate Molecules, Total Energy: -47502.37780 -Cycle: 26550, 17 Adsorbate Molecules, Total Energy: -43108.72258 -Cycle: 26600, 14 Adsorbate Molecules, Total Energy: -35820.88808 -Cycle: 26650, 15 Adsorbate Molecules, Total Energy: -38268.69814 -Cycle: 26700, 16 Adsorbate Molecules, Total Energy: -40340.33700 -Cycle: 26750, 17 Adsorbate Molecules, Total Energy: -41304.15558 -Cycle: 26800, 16 Adsorbate Molecules, Total Energy: -39578.23375 -Cycle: 26850, 16 Adsorbate Molecules, Total Energy: -38767.12591 -Cycle: 26900, 15 Adsorbate Molecules, Total Energy: -35400.52757 -Cycle: 26950, 17 Adsorbate Molecules, Total Energy: -39615.11712 -Cycle: 27000, 16 Adsorbate Molecules, Total Energy: -40969.98333 -Cycle: 27050, 16 Adsorbate Molecules, Total Energy: -38894.57400 -Cycle: 27100, 14 Adsorbate Molecules, Total Energy: -34800.48379 -Cycle: 27150, 16 Adsorbate Molecules, Total Energy: -40804.61186 -Cycle: 27200, 17 Adsorbate Molecules, Total Energy: -41930.62208 -Cycle: 27250, 17 Adsorbate Molecules, Total Energy: -41360.73016 -Cycle: 27300, 17 Adsorbate Molecules, Total Energy: -42644.15808 -Cycle: 27350, 15 Adsorbate Molecules, Total Energy: -39042.78568 -Cycle: 27400, 18 Adsorbate Molecules, Total Energy: -45256.85021 -Cycle: 27450, 16 Adsorbate Molecules, Total Energy: -42177.35991 -Cycle: 27500, 19 Adsorbate Molecules, Total Energy: -50486.96890 -Cycle: 27550, 17 Adsorbate Molecules, Total Energy: -44067.06255 -Cycle: 27600, 17 Adsorbate Molecules, Total Energy: -45839.84872 -Cycle: 27650, 18 Adsorbate Molecules, Total Energy: -48949.87846 -Cycle: 27700, 17 Adsorbate Molecules, Total Energy: -46415.73046 -Cycle: 27750, 16 Adsorbate Molecules, Total Energy: -42172.12582 -Cycle: 27800, 19 Adsorbate Molecules, Total Energy: -47889.54570 -Cycle: 27850, 18 Adsorbate Molecules, Total Energy: -46308.91800 -Cycle: 27900, 17 Adsorbate Molecules, Total Energy: -43551.99656 -Cycle: 27950, 17 Adsorbate Molecules, Total Energy: -44228.86564 -Cycle: 28000, 17 Adsorbate Molecules, Total Energy: -43508.69220 -Cycle: 28050, 21 Adsorbate Molecules, Total Energy: -52498.11324 -Cycle: 28100, 20 Adsorbate Molecules, Total Energy: -50684.01707 -Cycle: 28150, 20 Adsorbate Molecules, Total Energy: -49633.17743 -Cycle: 28200, 18 Adsorbate Molecules, Total Energy: -46197.08927 -Cycle: 28250, 21 Adsorbate Molecules, Total Energy: -52532.30688 -Cycle: 28300, 21 Adsorbate Molecules, Total Energy: -53951.53854 -Cycle: 28350, 19 Adsorbate Molecules, Total Energy: -49614.69012 -Cycle: 28400, 22 Adsorbate Molecules, Total Energy: -54704.30331 -Cycle: 28450, 20 Adsorbate Molecules, Total Energy: -50280.03185 -Cycle: 28500, 21 Adsorbate Molecules, Total Energy: -52772.03569 -Cycle: 28550, 22 Adsorbate Molecules, Total Energy: -56611.80220 -Cycle: 28600, 21 Adsorbate Molecules, Total Energy: -53397.57090 -Cycle: 28650, 20 Adsorbate Molecules, Total Energy: -51668.40100 -Cycle: 28700, 21 Adsorbate Molecules, Total Energy: -54501.45455 -Cycle: 28750, 22 Adsorbate Molecules, Total Energy: -59034.88420 -Cycle: 28800, 21 Adsorbate Molecules, Total Energy: -58204.18144 -Cycle: 28850, 19 Adsorbate Molecules, Total Energy: -51871.08621 -Cycle: 28900, 22 Adsorbate Molecules, Total Energy: -60160.00377 -Cycle: 28950, 21 Adsorbate Molecules, Total Energy: -56960.09770 -Cycle: 29000, 23 Adsorbate Molecules, Total Energy: -60300.39350 -Cycle: 29050, 28 Adsorbate Molecules, Total Energy: -68922.69494 -Cycle: 29100, 24 Adsorbate Molecules, Total Energy: -61688.40208 -Cycle: 29150, 26 Adsorbate Molecules, Total Energy: -66622.56937 -Cycle: 29200, 24 Adsorbate Molecules, Total Energy: -61242.45668 -Cycle: 29250, 24 Adsorbate Molecules, Total Energy: -60368.55779 -Cycle: 29300, 25 Adsorbate Molecules, Total Energy: -61790.15752 -Cycle: 29350, 25 Adsorbate Molecules, Total Energy: -63504.20324 -Cycle: 29400, 23 Adsorbate Molecules, Total Energy: -57219.63212 -Cycle: 29450, 21 Adsorbate Molecules, Total Energy: -51845.46203 -Cycle: 29500, 21 Adsorbate Molecules, Total Energy: -52499.80105 -Cycle: 29550, 19 Adsorbate Molecules, Total Energy: -47551.57512 -Cycle: 29600, 18 Adsorbate Molecules, Total Energy: -45201.75683 -Cycle: 29650, 21 Adsorbate Molecules, Total Energy: -49960.36022 -Cycle: 29700, 18 Adsorbate Molecules, Total Energy: -43933.06756 -Cycle: 29750, 20 Adsorbate Molecules, Total Energy: -49263.18438 -Cycle: 29800, 19 Adsorbate Molecules, Total Energy: -47189.38764 -Cycle: 29850, 19 Adsorbate Molecules, Total Energy: -47235.20024 -Cycle: 29900, 22 Adsorbate Molecules, Total Energy: -53276.57521 -Cycle: 29950, 21 Adsorbate Molecules, Total Energy: -48605.30405 -Cycle: 30000, 20 Adsorbate Molecules, Total Energy: -46715.37797 -Cycle: 30050, 19 Adsorbate Molecules, Total Energy: -46685.38736 -Cycle: 30100, 19 Adsorbate Molecules, Total Energy: -46472.21921 -Cycle: 30150, 18 Adsorbate Molecules, Total Energy: -44164.35223 -Cycle: 30200, 23 Adsorbate Molecules, Total Energy: -54104.49481 -Cycle: 30250, 19 Adsorbate Molecules, Total Energy: -46315.42585 -Cycle: 30300, 16 Adsorbate Molecules, Total Energy: -38053.33834 -Cycle: 30350, 19 Adsorbate Molecules, Total Energy: -44612.90893 -Cycle: 30400, 18 Adsorbate Molecules, Total Energy: -44007.92938 -Cycle: 30450, 18 Adsorbate Molecules, Total Energy: -43801.35883 -Cycle: 30500, 17 Adsorbate Molecules, Total Energy: -43364.85554 -Cycle: 30550, 17 Adsorbate Molecules, Total Energy: -44337.65363 -Cycle: 30600, 16 Adsorbate Molecules, Total Energy: -41703.01135 -Cycle: 30650, 16 Adsorbate Molecules, Total Energy: -40541.87381 -Cycle: 30700, 15 Adsorbate Molecules, Total Energy: -39452.62269 -Cycle: 30750, 16 Adsorbate Molecules, Total Energy: -38364.78272 -Cycle: 30800, 21 Adsorbate Molecules, Total Energy: -51036.75186 -Cycle: 30850, 24 Adsorbate Molecules, Total Energy: -59125.10772 -Cycle: 30900, 25 Adsorbate Molecules, Total Energy: -60684.78458 -Cycle: 30950, 25 Adsorbate Molecules, Total Energy: -59998.31292 -Cycle: 31000, 26 Adsorbate Molecules, Total Energy: -62939.49902 -Cycle: 31050, 26 Adsorbate Molecules, Total Energy: -63188.53533 -Cycle: 31100, 24 Adsorbate Molecules, Total Energy: -59476.73648 -Cycle: 31150, 26 Adsorbate Molecules, Total Energy: -63223.66930 -Cycle: 31200, 24 Adsorbate Molecules, Total Energy: -59600.73789 -Cycle: 31250, 25 Adsorbate Molecules, Total Energy: -63436.97519 -Cycle: 31300, 23 Adsorbate Molecules, Total Energy: -58034.77106 -Cycle: 31350, 22 Adsorbate Molecules, Total Energy: -54919.36822 -Cycle: 31400, 25 Adsorbate Molecules, Total Energy: -60959.69021 -Cycle: 31450, 19 Adsorbate Molecules, Total Energy: -47471.52758 -Cycle: 31500, 22 Adsorbate Molecules, Total Energy: -56160.92870 -Cycle: 31550, 25 Adsorbate Molecules, Total Energy: -64083.91768 -Cycle: 31600, 25 Adsorbate Molecules, Total Energy: -62478.11759 -Cycle: 31650, 27 Adsorbate Molecules, Total Energy: -68586.37220 -Cycle: 31700, 27 Adsorbate Molecules, Total Energy: -69231.07061 -Cycle: 31750, 28 Adsorbate Molecules, Total Energy: -71977.06923 -Cycle: 31800, 28 Adsorbate Molecules, Total Energy: -71634.03314 -Cycle: 31850, 26 Adsorbate Molecules, Total Energy: -66435.63183 -Cycle: 31900, 30 Adsorbate Molecules, Total Energy: -75997.20348 -Cycle: 31950, 30 Adsorbate Molecules, Total Energy: -75533.75486 -Cycle: 32000, 28 Adsorbate Molecules, Total Energy: -71686.00498 -Cycle: 32050, 28 Adsorbate Molecules, Total Energy: -70795.31353 -Cycle: 32100, 28 Adsorbate Molecules, Total Energy: -73059.89430 -Cycle: 32150, 29 Adsorbate Molecules, Total Energy: -75607.81483 -Cycle: 32200, 29 Adsorbate Molecules, Total Energy: -75878.58631 -Cycle: 32250, 28 Adsorbate Molecules, Total Energy: -72259.74730 -Cycle: 32300, 27 Adsorbate Molecules, Total Energy: -69430.68368 -Cycle: 32350, 27 Adsorbate Molecules, Total Energy: -71278.05016 -Cycle: 32400, 26 Adsorbate Molecules, Total Energy: -67907.57218 -Cycle: 32450, 21 Adsorbate Molecules, Total Energy: -56768.71103 -Cycle: 32500, 22 Adsorbate Molecules, Total Energy: -59580.21939 -Cycle: 32550, 21 Adsorbate Molecules, Total Energy: -56198.05737 -Cycle: 32600, 22 Adsorbate Molecules, Total Energy: -58590.39499 -Cycle: 32650, 24 Adsorbate Molecules, Total Energy: -62019.09098 -Cycle: 32700, 24 Adsorbate Molecules, Total Energy: -63394.19746 -Cycle: 32750, 24 Adsorbate Molecules, Total Energy: -65117.44563 -Cycle: 32800, 24 Adsorbate Molecules, Total Energy: -64312.25182 -Cycle: 32850, 28 Adsorbate Molecules, Total Energy: -73314.92455 -Cycle: 32900, 25 Adsorbate Molecules, Total Energy: -66200.42296 -Cycle: 32950, 23 Adsorbate Molecules, Total Energy: -59733.35849 -Cycle: 33000, 24 Adsorbate Molecules, Total Energy: -60772.30351 -Cycle: 33050, 24 Adsorbate Molecules, Total Energy: -60630.49266 -Cycle: 33100, 22 Adsorbate Molecules, Total Energy: -56015.04133 -Cycle: 33150, 23 Adsorbate Molecules, Total Energy: -56707.27315 -Cycle: 33200, 24 Adsorbate Molecules, Total Energy: -58808.15834 -Cycle: 33250, 25 Adsorbate Molecules, Total Energy: -61148.24658 -Cycle: 33300, 22 Adsorbate Molecules, Total Energy: -53938.16900 -Cycle: 33350, 20 Adsorbate Molecules, Total Energy: -50255.46966 -Cycle: 33400, 19 Adsorbate Molecules, Total Energy: -48959.30280 -Cycle: 33450, 22 Adsorbate Molecules, Total Energy: -55286.14487 -Cycle: 33500, 24 Adsorbate Molecules, Total Energy: -60108.57550 -Cycle: 33550, 24 Adsorbate Molecules, Total Energy: -60256.40586 -Cycle: 33600, 23 Adsorbate Molecules, Total Energy: -58395.09626 -Cycle: 33650, 24 Adsorbate Molecules, Total Energy: -60499.30100 -Cycle: 33700, 23 Adsorbate Molecules, Total Energy: -59279.94108 -Cycle: 33750, 24 Adsorbate Molecules, Total Energy: -60323.17638 -Cycle: 33800, 27 Adsorbate Molecules, Total Energy: -66093.34010 -Cycle: 33850, 29 Adsorbate Molecules, Total Energy: -70987.70689 -Cycle: 33900, 27 Adsorbate Molecules, Total Energy: -64888.69860 -Cycle: 33950, 22 Adsorbate Molecules, Total Energy: -54442.15173 -Cycle: 34000, 19 Adsorbate Molecules, Total Energy: -46629.71997 -Cycle: 34050, 19 Adsorbate Molecules, Total Energy: -47125.38834 -Cycle: 34100, 19 Adsorbate Molecules, Total Energy: -47316.03850 -Cycle: 34150, 20 Adsorbate Molecules, Total Energy: -47146.48444 -Cycle: 34200, 15 Adsorbate Molecules, Total Energy: -36242.57630 -Cycle: 34250, 15 Adsorbate Molecules, Total Energy: -35178.46151 -Cycle: 34300, 19 Adsorbate Molecules, Total Energy: -45142.44643 -Cycle: 34350, 18 Adsorbate Molecules, Total Energy: -39624.81756 -Cycle: 34400, 19 Adsorbate Molecules, Total Energy: -43511.57947 -Cycle: 34450, 21 Adsorbate Molecules, Total Energy: -47197.53905 -Cycle: 34500, 21 Adsorbate Molecules, Total Energy: -48060.67802 -Cycle: 34550, 19 Adsorbate Molecules, Total Energy: -45211.89747 -Cycle: 34600, 21 Adsorbate Molecules, Total Energy: -51761.49214 -Cycle: 34650, 20 Adsorbate Molecules, Total Energy: -48579.89115 -Cycle: 34700, 19 Adsorbate Molecules, Total Energy: -45714.41277 -Cycle: 34750, 18 Adsorbate Molecules, Total Energy: -42986.57657 -Cycle: 34800, 19 Adsorbate Molecules, Total Energy: -43941.56953 -Cycle: 34850, 20 Adsorbate Molecules, Total Energy: -45427.15982 -Cycle: 34900, 20 Adsorbate Molecules, Total Energy: -47563.75183 -Cycle: 34950, 21 Adsorbate Molecules, Total Energy: -49948.48216 -Cycle: 35000, 22 Adsorbate Molecules, Total Energy: -53118.39055 -Cycle: 35050, 20 Adsorbate Molecules, Total Energy: -48528.80692 -Cycle: 35100, 20 Adsorbate Molecules, Total Energy: -48453.83623 -Cycle: 35150, 17 Adsorbate Molecules, Total Energy: -41203.08319 -Cycle: 35200, 19 Adsorbate Molecules, Total Energy: -43790.03961 -Cycle: 35250, 17 Adsorbate Molecules, Total Energy: -40245.82063 -Cycle: 35300, 14 Adsorbate Molecules, Total Energy: -33310.89157 -Cycle: 35350, 10 Adsorbate Molecules, Total Energy: -25849.67938 -Cycle: 35400, 13 Adsorbate Molecules, Total Energy: -30358.70992 -Cycle: 35450, 12 Adsorbate Molecules, Total Energy: -28872.78993 -Cycle: 35500, 11 Adsorbate Molecules, Total Energy: -26861.61137 -Cycle: 35550, 8 Adsorbate Molecules, Total Energy: -19252.04709 -Cycle: 35600, 12 Adsorbate Molecules, Total Energy: -27583.88862 -Cycle: 35650, 14 Adsorbate Molecules, Total Energy: -31647.04876 -Cycle: 35700, 13 Adsorbate Molecules, Total Energy: -29084.22591 -Cycle: 35750, 16 Adsorbate Molecules, Total Energy: -36008.99627 -Cycle: 35800, 15 Adsorbate Molecules, Total Energy: -34993.08112 -Cycle: 35850, 17 Adsorbate Molecules, Total Energy: -39861.56618 -Cycle: 35900, 17 Adsorbate Molecules, Total Energy: -40675.36470 -Cycle: 35950, 16 Adsorbate Molecules, Total Energy: -38982.22833 -Cycle: 36000, 16 Adsorbate Molecules, Total Energy: -40901.08872 -Cycle: 36050, 16 Adsorbate Molecules, Total Energy: -41206.57920 -Cycle: 36100, 16 Adsorbate Molecules, Total Energy: -42449.25621 -Cycle: 36150, 16 Adsorbate Molecules, Total Energy: -42311.62246 -Cycle: 36200, 17 Adsorbate Molecules, Total Energy: -46101.84178 -Cycle: 36250, 21 Adsorbate Molecules, Total Energy: -53969.50029 -Cycle: 36300, 20 Adsorbate Molecules, Total Energy: -52129.51907 -Cycle: 36350, 19 Adsorbate Molecules, Total Energy: -50019.07615 -Cycle: 36400, 21 Adsorbate Molecules, Total Energy: -53909.50601 -Cycle: 36450, 17 Adsorbate Molecules, Total Energy: -44903.09290 -Cycle: 36500, 16 Adsorbate Molecules, Total Energy: -42695.93497 -Cycle: 36550, 19 Adsorbate Molecules, Total Energy: -49554.31873 -Cycle: 36600, 18 Adsorbate Molecules, Total Energy: -47000.23705 -Cycle: 36650, 19 Adsorbate Molecules, Total Energy: -49726.76778 -Cycle: 36700, 21 Adsorbate Molecules, Total Energy: -55825.84271 -Cycle: 36750, 21 Adsorbate Molecules, Total Energy: -55553.50227 -Cycle: 36800, 20 Adsorbate Molecules, Total Energy: -51523.87354 -Cycle: 36850, 22 Adsorbate Molecules, Total Energy: -56246.93886 -Cycle: 36900, 22 Adsorbate Molecules, Total Energy: -57356.66692 -Cycle: 36950, 22 Adsorbate Molecules, Total Energy: -56326.99588 -Cycle: 37000, 22 Adsorbate Molecules, Total Energy: -56613.52543 -Cycle: 37050, 21 Adsorbate Molecules, Total Energy: -55183.49555 -Cycle: 37100, 22 Adsorbate Molecules, Total Energy: -58516.51967 -Cycle: 37150, 22 Adsorbate Molecules, Total Energy: -59026.20528 -Cycle: 37200, 22 Adsorbate Molecules, Total Energy: -58734.93047 -Cycle: 37250, 25 Adsorbate Molecules, Total Energy: -67025.77523 -Cycle: 37300, 22 Adsorbate Molecules, Total Energy: -57857.21101 -Cycle: 37350, 21 Adsorbate Molecules, Total Energy: -54992.37067 -Cycle: 37400, 23 Adsorbate Molecules, Total Energy: -60256.60389 -Cycle: 37450, 21 Adsorbate Molecules, Total Energy: -56168.65722 -Cycle: 37500, 23 Adsorbate Molecules, Total Energy: -61327.56710 -Cycle: 37550, 26 Adsorbate Molecules, Total Energy: -67691.47931 -Cycle: 37600, 25 Adsorbate Molecules, Total Energy: -65292.27445 -Cycle: 37650, 25 Adsorbate Molecules, Total Energy: -65564.51461 -Cycle: 37700, 26 Adsorbate Molecules, Total Energy: -67517.06741 -Cycle: 37750, 28 Adsorbate Molecules, Total Energy: -71446.43290 -Cycle: 37800, 27 Adsorbate Molecules, Total Energy: -67608.27338 -Cycle: 37850, 29 Adsorbate Molecules, Total Energy: -72304.25239 -Cycle: 37900, 30 Adsorbate Molecules, Total Energy: -74551.10825 -Cycle: 37950, 31 Adsorbate Molecules, Total Energy: -76185.32269 -Cycle: 38000, 29 Adsorbate Molecules, Total Energy: -72720.65324 -Cycle: 38050, 31 Adsorbate Molecules, Total Energy: -77063.62159 -Cycle: 38100, 30 Adsorbate Molecules, Total Energy: -75111.63664 -Cycle: 38150, 29 Adsorbate Molecules, Total Energy: -71886.95281 -Cycle: 38200, 29 Adsorbate Molecules, Total Energy: -72895.90564 -Cycle: 38250, 29 Adsorbate Molecules, Total Energy: -71943.59144 -Cycle: 38300, 28 Adsorbate Molecules, Total Energy: -69810.28865 -Cycle: 38350, 25 Adsorbate Molecules, Total Energy: -63535.01137 -Cycle: 38400, 25 Adsorbate Molecules, Total Energy: -65383.82036 -Cycle: 38450, 23 Adsorbate Molecules, Total Energy: -59080.20659 -Cycle: 38500, 27 Adsorbate Molecules, Total Energy: -68545.11856 -Cycle: 38550, 21 Adsorbate Molecules, Total Energy: -55017.84594 -Cycle: 38600, 20 Adsorbate Molecules, Total Energy: -53221.84746 -Cycle: 38650, 18 Adsorbate Molecules, Total Energy: -48987.63130 -Cycle: 38700, 19 Adsorbate Molecules, Total Energy: -51369.41096 -Cycle: 38750, 19 Adsorbate Molecules, Total Energy: -49856.93865 -Cycle: 38800, 19 Adsorbate Molecules, Total Energy: -49901.76190 -Cycle: 38850, 18 Adsorbate Molecules, Total Energy: -46554.10848 -Cycle: 38900, 17 Adsorbate Molecules, Total Energy: -43741.05611 -Cycle: 38950, 15 Adsorbate Molecules, Total Energy: -38577.76698 -Cycle: 39000, 16 Adsorbate Molecules, Total Energy: -40383.10607 -Cycle: 39050, 19 Adsorbate Molecules, Total Energy: -46335.70140 -Cycle: 39100, 21 Adsorbate Molecules, Total Energy: -51258.86114 -Cycle: 39150, 22 Adsorbate Molecules, Total Energy: -54445.55672 -Cycle: 39200, 22 Adsorbate Molecules, Total Energy: -56959.01286 -Cycle: 39250, 23 Adsorbate Molecules, Total Energy: -59874.59189 -Cycle: 39300, 25 Adsorbate Molecules, Total Energy: -64321.94683 -Cycle: 39350, 20 Adsorbate Molecules, Total Energy: -52414.41945 -Cycle: 39400, 19 Adsorbate Molecules, Total Energy: -49695.80126 -Cycle: 39450, 19 Adsorbate Molecules, Total Energy: -48968.54554 -Cycle: 39500, 21 Adsorbate Molecules, Total Energy: -53168.58873 -Cycle: 39550, 22 Adsorbate Molecules, Total Energy: -55470.16224 -Cycle: 39600, 25 Adsorbate Molecules, Total Energy: -62946.51820 -Cycle: 39650, 25 Adsorbate Molecules, Total Energy: -64609.03692 -Cycle: 39700, 27 Adsorbate Molecules, Total Energy: -68378.08314 -Cycle: 39750, 25 Adsorbate Molecules, Total Energy: -64529.93474 -Cycle: 39800, 23 Adsorbate Molecules, Total Energy: -57984.68206 -Cycle: 39850, 21 Adsorbate Molecules, Total Energy: -53259.05555 -Cycle: 39900, 19 Adsorbate Molecules, Total Energy: -48768.13049 -Cycle: 39950, 20 Adsorbate Molecules, Total Energy: -52037.85940 -Cycle: 40000, 19 Adsorbate Molecules, Total Energy: -49972.05499 -Cycle: 40050, 21 Adsorbate Molecules, Total Energy: -55134.74646 -Cycle: 40100, 23 Adsorbate Molecules, Total Energy: -59576.10311 -Cycle: 40150, 22 Adsorbate Molecules, Total Energy: -56379.14166 -Cycle: 40200, 23 Adsorbate Molecules, Total Energy: -58166.00489 -Cycle: 40250, 21 Adsorbate Molecules, Total Energy: -54130.86458 -Cycle: 40300, 23 Adsorbate Molecules, Total Energy: -60994.42818 -Cycle: 40350, 23 Adsorbate Molecules, Total Energy: -61108.38036 -Cycle: 40400, 23 Adsorbate Molecules, Total Energy: -62368.90392 -Cycle: 40450, 25 Adsorbate Molecules, Total Energy: -67382.58231 -Cycle: 40500, 24 Adsorbate Molecules, Total Energy: -64376.99917 -Cycle: 40550, 25 Adsorbate Molecules, Total Energy: -66748.13958 -Cycle: 40600, 23 Adsorbate Molecules, Total Energy: -61097.50796 -Cycle: 40650, 22 Adsorbate Molecules, Total Energy: -58826.77605 -Cycle: 40700, 23 Adsorbate Molecules, Total Energy: -61249.49801 -Cycle: 40750, 22 Adsorbate Molecules, Total Energy: -58744.80015 -Cycle: 40800, 25 Adsorbate Molecules, Total Energy: -65069.76144 -Cycle: 40850, 25 Adsorbate Molecules, Total Energy: -65276.27367 -Cycle: 40900, 26 Adsorbate Molecules, Total Energy: -68085.13473 -Cycle: 40950, 26 Adsorbate Molecules, Total Energy: -66940.18587 -Cycle: 41000, 28 Adsorbate Molecules, Total Energy: -70755.38369 -Cycle: 41050, 28 Adsorbate Molecules, Total Energy: -71315.39414 -Cycle: 41100, 29 Adsorbate Molecules, Total Energy: -73525.25984 -Cycle: 41150, 30 Adsorbate Molecules, Total Energy: -76681.57653 -Cycle: 41200, 31 Adsorbate Molecules, Total Energy: -79089.84897 -Cycle: 41250, 26 Adsorbate Molecules, Total Energy: -67820.09789 -Cycle: 41300, 25 Adsorbate Molecules, Total Energy: -65065.50227 -Cycle: 41350, 23 Adsorbate Molecules, Total Energy: -61647.65278 -Cycle: 41400, 22 Adsorbate Molecules, Total Energy: -55025.06098 -Cycle: 41450, 22 Adsorbate Molecules, Total Energy: -54591.39339 -Cycle: 41500, 18 Adsorbate Molecules, Total Energy: -46741.06413 -Cycle: 41550, 18 Adsorbate Molecules, Total Energy: -46271.64879 -Cycle: 41600, 23 Adsorbate Molecules, Total Energy: -57208.03549 -Cycle: 41650, 22 Adsorbate Molecules, Total Energy: -54385.66178 -Cycle: 41700, 19 Adsorbate Molecules, Total Energy: -47805.17064 -Cycle: 41750, 18 Adsorbate Molecules, Total Energy: -47186.55321 -Cycle: 41800, 19 Adsorbate Molecules, Total Energy: -49509.64833 -Cycle: 41850, 17 Adsorbate Molecules, Total Energy: -43894.32993 -Cycle: 41900, 17 Adsorbate Molecules, Total Energy: -43110.43773 -Cycle: 41950, 20 Adsorbate Molecules, Total Energy: -51453.57097 -Cycle: 42000, 21 Adsorbate Molecules, Total Energy: -53040.83224 -Cycle: 42050, 24 Adsorbate Molecules, Total Energy: -60556.15145 -Cycle: 42100, 19 Adsorbate Molecules, Total Energy: -50320.81542 -Cycle: 42150, 20 Adsorbate Molecules, Total Energy: -51873.61343 -Cycle: 42200, 19 Adsorbate Molecules, Total Energy: -48081.35128 -Cycle: 42250, 20 Adsorbate Molecules, Total Energy: -49850.12714 -Cycle: 42300, 19 Adsorbate Molecules, Total Energy: -47346.01299 -Cycle: 42350, 17 Adsorbate Molecules, Total Energy: -42713.10330 -Cycle: 42400, 15 Adsorbate Molecules, Total Energy: -38536.25735 -Cycle: 42450, 12 Adsorbate Molecules, Total Energy: -32421.89637 -Cycle: 42500, 13 Adsorbate Molecules, Total Energy: -34811.32670 -Cycle: 42550, 12 Adsorbate Molecules, Total Energy: -32937.48499 -Cycle: 42600, 14 Adsorbate Molecules, Total Energy: -37356.95328 -Cycle: 42650, 14 Adsorbate Molecules, Total Energy: -37500.55187 -Cycle: 42700, 16 Adsorbate Molecules, Total Energy: -40397.86045 -Cycle: 42750, 18 Adsorbate Molecules, Total Energy: -43998.13223 -Cycle: 42800, 19 Adsorbate Molecules, Total Energy: -47408.99587 -Cycle: 42850, 20 Adsorbate Molecules, Total Energy: -49073.51477 -Cycle: 42900, 17 Adsorbate Molecules, Total Energy: -40982.96129 -Cycle: 42950, 21 Adsorbate Molecules, Total Energy: -51373.96685 -Cycle: 43000, 21 Adsorbate Molecules, Total Energy: -52077.76537 -Cycle: 43050, 20 Adsorbate Molecules, Total Energy: -49598.76857 -Cycle: 43100, 22 Adsorbate Molecules, Total Energy: -52690.35236 -Cycle: 43150, 21 Adsorbate Molecules, Total Energy: -51215.37577 -Cycle: 43200, 21 Adsorbate Molecules, Total Energy: -51567.92817 -Cycle: 43250, 19 Adsorbate Molecules, Total Energy: -48222.17080 -Cycle: 43300, 21 Adsorbate Molecules, Total Energy: -54703.95681 -Cycle: 43350, 21 Adsorbate Molecules, Total Energy: -52362.28176 -Cycle: 43400, 20 Adsorbate Molecules, Total Energy: -51120.62171 -Cycle: 43450, 15 Adsorbate Molecules, Total Energy: -39655.83920 -Cycle: 43500, 16 Adsorbate Molecules, Total Energy: -42188.49678 -Cycle: 43550, 18 Adsorbate Molecules, Total Energy: -46693.55510 -Cycle: 43600, 20 Adsorbate Molecules, Total Energy: -50988.49854 -Cycle: 43650, 19 Adsorbate Molecules, Total Energy: -48670.28600 -Cycle: 43700, 17 Adsorbate Molecules, Total Energy: -44236.84251 -Cycle: 43750, 16 Adsorbate Molecules, Total Energy: -40736.40702 -Cycle: 43800, 18 Adsorbate Molecules, Total Energy: -45620.00553 -Cycle: 43850, 17 Adsorbate Molecules, Total Energy: -42430.23217 -Cycle: 43900, 14 Adsorbate Molecules, Total Energy: -35431.97145 -Cycle: 43950, 13 Adsorbate Molecules, Total Energy: -34836.43492 -Cycle: 44000, 15 Adsorbate Molecules, Total Energy: -39512.99983 -Cycle: 44050, 13 Adsorbate Molecules, Total Energy: -35516.00631 -Cycle: 44100, 17 Adsorbate Molecules, Total Energy: -43856.73410 -Cycle: 44150, 20 Adsorbate Molecules, Total Energy: -49330.00356 -Cycle: 44200, 22 Adsorbate Molecules, Total Energy: -55678.80692 -Cycle: 44250, 23 Adsorbate Molecules, Total Energy: -56816.77582 -Cycle: 44300, 23 Adsorbate Molecules, Total Energy: -57572.42703 -Cycle: 44350, 26 Adsorbate Molecules, Total Energy: -65427.40459 -Cycle: 44400, 26 Adsorbate Molecules, Total Energy: -64859.20220 -Cycle: 44450, 24 Adsorbate Molecules, Total Energy: -59821.68115 -Cycle: 44500, 23 Adsorbate Molecules, Total Energy: -58216.69915 -Cycle: 44550, 22 Adsorbate Molecules, Total Energy: -57200.38359 -Cycle: 44600, 21 Adsorbate Molecules, Total Energy: -54509.43323 -Cycle: 44650, 21 Adsorbate Molecules, Total Energy: -53979.53752 -Cycle: 44700, 21 Adsorbate Molecules, Total Energy: -53052.24679 -Cycle: 44750, 20 Adsorbate Molecules, Total Energy: -52239.42508 -Cycle: 44800, 21 Adsorbate Molecules, Total Energy: -53089.48512 -Cycle: 44850, 19 Adsorbate Molecules, Total Energy: -49984.46753 -Cycle: 44900, 18 Adsorbate Molecules, Total Energy: -46840.04885 -Cycle: 44950, 17 Adsorbate Molecules, Total Energy: -44519.29932 -Cycle: 45000, 19 Adsorbate Molecules, Total Energy: -49172.35021 -Cycle: 45050, 20 Adsorbate Molecules, Total Energy: -50344.38196 -Cycle: 45100, 21 Adsorbate Molecules, Total Energy: -52262.25856 -Cycle: 45150, 22 Adsorbate Molecules, Total Energy: -54054.36637 -Cycle: 45200, 22 Adsorbate Molecules, Total Energy: -54145.72355 -Cycle: 45250, 20 Adsorbate Molecules, Total Energy: -49964.10977 -Cycle: 45300, 17 Adsorbate Molecules, Total Energy: -42906.17929 -Cycle: 45350, 15 Adsorbate Molecules, Total Energy: -39423.38311 -Cycle: 45400, 17 Adsorbate Molecules, Total Energy: -42663.74806 -Cycle: 45450, 16 Adsorbate Molecules, Total Energy: -41014.88352 -Cycle: 45500, 18 Adsorbate Molecules, Total Energy: -45581.97778 -Cycle: 45550, 18 Adsorbate Molecules, Total Energy: -46619.65408 -Cycle: 45600, 20 Adsorbate Molecules, Total Energy: -50580.14648 -Cycle: 45650, 22 Adsorbate Molecules, Total Energy: -54457.22961 -Cycle: 45700, 19 Adsorbate Molecules, Total Energy: -47711.13968 -Cycle: 45750, 16 Adsorbate Molecules, Total Energy: -41630.95131 -Cycle: 45800, 17 Adsorbate Molecules, Total Energy: -42630.82181 -Cycle: 45850, 14 Adsorbate Molecules, Total Energy: -35139.39852 -Cycle: 45900, 13 Adsorbate Molecules, Total Energy: -33288.08288 -Cycle: 45950, 13 Adsorbate Molecules, Total Energy: -33863.44924 -Cycle: 46000, 12 Adsorbate Molecules, Total Energy: -31466.71923 -Cycle: 46050, 12 Adsorbate Molecules, Total Energy: -30734.94708 -Cycle: 46100, 13 Adsorbate Molecules, Total Energy: -32359.04397 -Cycle: 46150, 13 Adsorbate Molecules, Total Energy: -32954.84182 -Cycle: 46200, 12 Adsorbate Molecules, Total Energy: -29412.85525 -Cycle: 46250, 12 Adsorbate Molecules, Total Energy: -29476.58629 -Cycle: 46300, 15 Adsorbate Molecules, Total Energy: -35232.13149 -Cycle: 46350, 16 Adsorbate Molecules, Total Energy: -37479.00203 -Cycle: 46400, 18 Adsorbate Molecules, Total Energy: -43241.72072 -Cycle: 46450, 19 Adsorbate Molecules, Total Energy: -46309.06058 -Cycle: 46500, 18 Adsorbate Molecules, Total Energy: -44360.54543 -Cycle: 46550, 17 Adsorbate Molecules, Total Energy: -40964.14620 -Cycle: 46600, 20 Adsorbate Molecules, Total Energy: -49172.17397 -Cycle: 46650, 22 Adsorbate Molecules, Total Energy: -54967.52122 -Cycle: 46700, 22 Adsorbate Molecules, Total Energy: -54833.26620 -Cycle: 46750, 22 Adsorbate Molecules, Total Energy: -54511.82345 -Cycle: 46800, 20 Adsorbate Molecules, Total Energy: -50469.60311 -Cycle: 46850, 20 Adsorbate Molecules, Total Energy: -51714.56993 -Cycle: 46900, 21 Adsorbate Molecules, Total Energy: -53450.23918 -Cycle: 46950, 18 Adsorbate Molecules, Total Energy: -46975.45138 -Cycle: 47000, 20 Adsorbate Molecules, Total Energy: -53016.73156 -Cycle: 47050, 19 Adsorbate Molecules, Total Energy: -50620.65062 -Cycle: 47100, 19 Adsorbate Molecules, Total Energy: -51110.15306 -Cycle: 47150, 19 Adsorbate Molecules, Total Energy: -50377.83803 -Cycle: 47200, 21 Adsorbate Molecules, Total Energy: -55115.59211 -Cycle: 47250, 22 Adsorbate Molecules, Total Energy: -56829.83231 -Cycle: 47300, 21 Adsorbate Molecules, Total Energy: -54616.38954 -Cycle: 47350, 21 Adsorbate Molecules, Total Energy: -55222.60493 -Cycle: 47400, 18 Adsorbate Molecules, Total Energy: -47046.08071 -Cycle: 47450, 16 Adsorbate Molecules, Total Energy: -40988.58436 -Cycle: 47500, 15 Adsorbate Molecules, Total Energy: -38619.67010 -Cycle: 47550, 15 Adsorbate Molecules, Total Energy: -39324.26947 -Cycle: 47600, 18 Adsorbate Molecules, Total Energy: -45686.08296 -Cycle: 47650, 19 Adsorbate Molecules, Total Energy: -46731.99997 -Cycle: 47700, 17 Adsorbate Molecules, Total Energy: -43068.75027 -Cycle: 47750, 18 Adsorbate Molecules, Total Energy: -47512.27425 -Cycle: 47800, 19 Adsorbate Molecules, Total Energy: -49863.50293 -Cycle: 47850, 16 Adsorbate Molecules, Total Energy: -42394.82393 -Cycle: 47900, 18 Adsorbate Molecules, Total Energy: -47247.47595 -Cycle: 47950, 17 Adsorbate Molecules, Total Energy: -44285.95213 -Cycle: 48000, 15 Adsorbate Molecules, Total Energy: -41189.26838 -Cycle: 48050, 16 Adsorbate Molecules, Total Energy: -43509.50365 -Cycle: 48100, 18 Adsorbate Molecules, Total Energy: -48884.32839 -Cycle: 48150, 19 Adsorbate Molecules, Total Energy: -52385.84458 -Cycle: 48200, 21 Adsorbate Molecules, Total Energy: -56916.86070 -Cycle: 48250, 23 Adsorbate Molecules, Total Energy: -61245.27839 -Cycle: 48300, 24 Adsorbate Molecules, Total Energy: -63589.05746 -Cycle: 48350, 24 Adsorbate Molecules, Total Energy: -63684.65839 -Cycle: 48400, 24 Adsorbate Molecules, Total Energy: -64910.63661 -Cycle: 48450, 26 Adsorbate Molecules, Total Energy: -69248.26325 -Cycle: 48500, 24 Adsorbate Molecules, Total Energy: -64266.82414 -Cycle: 48550, 27 Adsorbate Molecules, Total Energy: -71933.48861 -Cycle: 48600, 26 Adsorbate Molecules, Total Energy: -68558.57802 -Cycle: 48650, 24 Adsorbate Molecules, Total Energy: -65437.09894 -Cycle: 48700, 25 Adsorbate Molecules, Total Energy: -65852.79613 -Cycle: 48750, 25 Adsorbate Molecules, Total Energy: -64401.91837 -Cycle: 48800, 27 Adsorbate Molecules, Total Energy: -68980.88992 -Cycle: 48850, 29 Adsorbate Molecules, Total Energy: -72972.56436 -Cycle: 48900, 26 Adsorbate Molecules, Total Energy: -66074.13963 -Cycle: 48950, 26 Adsorbate Molecules, Total Energy: -65568.30969 -Cycle: 49000, 25 Adsorbate Molecules, Total Energy: -64214.92924 -Cycle: 49050, 23 Adsorbate Molecules, Total Energy: -59862.64678 -Cycle: 49100, 22 Adsorbate Molecules, Total Energy: -58382.60450 -Cycle: 49150, 25 Adsorbate Molecules, Total Energy: -66177.03237 -Cycle: 49200, 23 Adsorbate Molecules, Total Energy: -61378.32970 -Cycle: 49250, 25 Adsorbate Molecules, Total Energy: -66586.12330 -Cycle: 49300, 23 Adsorbate Molecules, Total Energy: -61673.21801 -Cycle: 49350, 23 Adsorbate Molecules, Total Energy: -60805.34829 -Cycle: 49400, 23 Adsorbate Molecules, Total Energy: -59939.24176 -Cycle: 49450, 25 Adsorbate Molecules, Total Energy: -66182.93557 -Cycle: 49500, 23 Adsorbate Molecules, Total Energy: -60526.73971 -Cycle: 49550, 22 Adsorbate Molecules, Total Energy: -59755.31065 -Cycle: 49600, 24 Adsorbate Molecules, Total Energy: -64529.67374 -Cycle: 49650, 24 Adsorbate Molecules, Total Energy: -64311.24933 -Cycle: 49700, 26 Adsorbate Molecules, Total Energy: -68614.74445 -Cycle: 49750, 28 Adsorbate Molecules, Total Energy: -75278.23120 -Cycle: 49800, 26 Adsorbate Molecules, Total Energy: -69900.16651 -Cycle: 49850, 26 Adsorbate Molecules, Total Energy: -70481.40290 -Cycle: 49900, 25 Adsorbate Molecules, Total Energy: -69386.35216 -Cycle: 49950, 25 Adsorbate Molecules, Total Energy: -68078.25726 -Cycle: 50000, 27 Adsorbate Molecules, Total Energy: -72292.45427 -Cycle: 50050, 29 Adsorbate Molecules, Total Energy: -77208.26339 -Cycle: 50100, 28 Adsorbate Molecules, Total Energy: -75402.83332 -Cycle: 50150, 26 Adsorbate Molecules, Total Energy: -69836.21485 -Cycle: 50200, 24 Adsorbate Molecules, Total Energy: -65635.48900 -Cycle: 50250, 26 Adsorbate Molecules, Total Energy: -68611.49081 -Cycle: 50300, 26 Adsorbate Molecules, Total Energy: -69724.68358 -Cycle: 50350, 28 Adsorbate Molecules, Total Energy: -73416.65064 -Cycle: 50400, 28 Adsorbate Molecules, Total Energy: -72075.77707 -Cycle: 50450, 24 Adsorbate Molecules, Total Energy: -63561.38806 -Cycle: 50500, 25 Adsorbate Molecules, Total Energy: -67015.85134 -Cycle: 50550, 27 Adsorbate Molecules, Total Energy: -71871.09802 -Cycle: 50600, 25 Adsorbate Molecules, Total Energy: -66912.92889 -Cycle: 50650, 23 Adsorbate Molecules, Total Energy: -62571.50674 -Cycle: 50700, 22 Adsorbate Molecules, Total Energy: -57622.22746 -Cycle: 50750, 20 Adsorbate Molecules, Total Energy: -53648.51318 -Cycle: 50800, 20 Adsorbate Molecules, Total Energy: -55388.91266 -Cycle: 50850, 21 Adsorbate Molecules, Total Energy: -57136.65389 -Cycle: 50900, 24 Adsorbate Molecules, Total Energy: -63978.43998 -Cycle: 50950, 24 Adsorbate Molecules, Total Energy: -62691.72904 -Cycle: 51000, 23 Adsorbate Molecules, Total Energy: -60826.62180 -Cycle: 51050, 25 Adsorbate Molecules, Total Energy: -64478.65110 -Cycle: 51100, 25 Adsorbate Molecules, Total Energy: -66631.99855 -Cycle: 51150, 24 Adsorbate Molecules, Total Energy: -64237.35839 -Cycle: 51200, 22 Adsorbate Molecules, Total Energy: -57705.37033 -Cycle: 51250, 21 Adsorbate Molecules, Total Energy: -56337.58252 -Cycle: 51300, 22 Adsorbate Molecules, Total Energy: -56694.65785 -Cycle: 51350, 23 Adsorbate Molecules, Total Energy: -58740.97040 -Cycle: 51400, 25 Adsorbate Molecules, Total Energy: -62832.72329 -Cycle: 51450, 22 Adsorbate Molecules, Total Energy: -56159.30032 -Cycle: 51500, 22 Adsorbate Molecules, Total Energy: -56224.88433 -Cycle: 51550, 22 Adsorbate Molecules, Total Energy: -55566.36025 -Cycle: 51600, 22 Adsorbate Molecules, Total Energy: -55903.91426 -Cycle: 51650, 22 Adsorbate Molecules, Total Energy: -55847.23274 -Cycle: 51700, 25 Adsorbate Molecules, Total Energy: -62650.08455 -Cycle: 51750, 26 Adsorbate Molecules, Total Energy: -66072.49734 -Cycle: 51800, 26 Adsorbate Molecules, Total Energy: -66197.33392 -Cycle: 51850, 29 Adsorbate Molecules, Total Energy: -74475.07924 -Cycle: 51900, 29 Adsorbate Molecules, Total Energy: -75110.82389 -Cycle: 51950, 28 Adsorbate Molecules, Total Energy: -74116.11798 -Cycle: 52000, 27 Adsorbate Molecules, Total Energy: -70529.87845 -Cycle: 52050, 25 Adsorbate Molecules, Total Energy: -65931.28518 -Cycle: 52100, 25 Adsorbate Molecules, Total Energy: -64995.01041 -Cycle: 52150, 25 Adsorbate Molecules, Total Energy: -65496.25365 -Cycle: 52200, 27 Adsorbate Molecules, Total Energy: -69909.37977 -Cycle: 52250, 25 Adsorbate Molecules, Total Energy: -64612.82121 -Cycle: 52300, 27 Adsorbate Molecules, Total Energy: -68429.57521 -Cycle: 52350, 27 Adsorbate Molecules, Total Energy: -69086.27063 -Cycle: 52400, 27 Adsorbate Molecules, Total Energy: -67684.87279 -Cycle: 52450, 26 Adsorbate Molecules, Total Energy: -65499.11442 -Cycle: 52500, 26 Adsorbate Molecules, Total Energy: -63819.72172 -Cycle: 52550, 24 Adsorbate Molecules, Total Energy: -61038.25904 -Cycle: 52600, 22 Adsorbate Molecules, Total Energy: -55370.57835 -Cycle: 52650, 20 Adsorbate Molecules, Total Energy: -50735.66005 -Cycle: 52700, 23 Adsorbate Molecules, Total Energy: -58061.93034 -Cycle: 52750, 23 Adsorbate Molecules, Total Energy: -58399.21324 -Cycle: 52800, 24 Adsorbate Molecules, Total Energy: -61658.85253 -Cycle: 52850, 21 Adsorbate Molecules, Total Energy: -54061.09966 -Cycle: 52900, 19 Adsorbate Molecules, Total Energy: -47922.19807 -Cycle: 52950, 17 Adsorbate Molecules, Total Energy: -43645.57499 -Cycle: 53000, 20 Adsorbate Molecules, Total Energy: -49664.19593 -Cycle: 53050, 19 Adsorbate Molecules, Total Energy: -46451.80903 -Cycle: 53100, 20 Adsorbate Molecules, Total Energy: -50103.08290 -Cycle: 53150, 19 Adsorbate Molecules, Total Energy: -47904.37607 -Cycle: 53200, 16 Adsorbate Molecules, Total Energy: -40671.89637 -Cycle: 53250, 16 Adsorbate Molecules, Total Energy: -41067.33310 -Cycle: 53300, 16 Adsorbate Molecules, Total Energy: -41424.31637 -Cycle: 53350, 15 Adsorbate Molecules, Total Energy: -39058.01211 -Cycle: 53400, 17 Adsorbate Molecules, Total Energy: -43264.93256 -Cycle: 53450, 20 Adsorbate Molecules, Total Energy: -52305.24543 -Cycle: 53500, 18 Adsorbate Molecules, Total Energy: -49308.80339 -Cycle: 53550, 16 Adsorbate Molecules, Total Energy: -43943.61985 -Cycle: 53600, 18 Adsorbate Molecules, Total Energy: -47840.19378 -Cycle: 53650, 16 Adsorbate Molecules, Total Energy: -43823.38131 -Cycle: 53700, 19 Adsorbate Molecules, Total Energy: -48948.92512 -Cycle: 53750, 18 Adsorbate Molecules, Total Energy: -46178.80252 -Cycle: 53800, 18 Adsorbate Molecules, Total Energy: -46908.07394 -Cycle: 53850, 20 Adsorbate Molecules, Total Energy: -51130.88126 -Cycle: 53900, 18 Adsorbate Molecules, Total Energy: -44967.87974 -Cycle: 53950, 16 Adsorbate Molecules, Total Energy: -41252.81036 -Cycle: 54000, 15 Adsorbate Molecules, Total Energy: -38851.11452 -Cycle: 54050, 17 Adsorbate Molecules, Total Energy: -41973.71669 -Cycle: 54100, 20 Adsorbate Molecules, Total Energy: -50501.72789 -Cycle: 54150, 19 Adsorbate Molecules, Total Energy: -47437.72878 -Cycle: 54200, 19 Adsorbate Molecules, Total Energy: -48649.53553 -Cycle: 54250, 19 Adsorbate Molecules, Total Energy: -49332.49886 -Cycle: 54300, 20 Adsorbate Molecules, Total Energy: -53484.64199 -Cycle: 54350, 19 Adsorbate Molecules, Total Energy: -50726.07409 -Cycle: 54400, 21 Adsorbate Molecules, Total Energy: -55348.22792 -Cycle: 54450, 21 Adsorbate Molecules, Total Energy: -55920.26619 -Cycle: 54500, 22 Adsorbate Molecules, Total Energy: -58122.67448 -Cycle: 54550, 24 Adsorbate Molecules, Total Energy: -62085.76353 -Cycle: 54600, 21 Adsorbate Molecules, Total Energy: -55436.96571 -Cycle: 54650, 20 Adsorbate Molecules, Total Energy: -53026.32326 -Cycle: 54700, 18 Adsorbate Molecules, Total Energy: -46995.23249 -Cycle: 54750, 17 Adsorbate Molecules, Total Energy: -45788.21423 -Cycle: 54800, 20 Adsorbate Molecules, Total Energy: -51384.06759 -Cycle: 54850, 23 Adsorbate Molecules, Total Energy: -61926.21148 -Cycle: 54900, 23 Adsorbate Molecules, Total Energy: -61894.38812 -Cycle: 54950, 25 Adsorbate Molecules, Total Energy: -66790.95099 -Cycle: 55000, 24 Adsorbate Molecules, Total Energy: -64929.81522 -Cycle: 55050, 28 Adsorbate Molecules, Total Energy: -73824.26263 -Cycle: 55100, 28 Adsorbate Molecules, Total Energy: -72179.93373 -Cycle: 55150, 27 Adsorbate Molecules, Total Energy: -69847.77320 -Cycle: 55200, 26 Adsorbate Molecules, Total Energy: -66777.90465 -Cycle: 55250, 25 Adsorbate Molecules, Total Energy: -63837.46798 -Cycle: 55300, 23 Adsorbate Molecules, Total Energy: -59891.61668 -Cycle: 55350, 24 Adsorbate Molecules, Total Energy: -59937.40553 -Cycle: 55400, 24 Adsorbate Molecules, Total Energy: -59144.47021 -Cycle: 55450, 25 Adsorbate Molecules, Total Energy: -61590.60942 -Cycle: 55500, 24 Adsorbate Molecules, Total Energy: -59082.77040 -Cycle: 55550, 21 Adsorbate Molecules, Total Energy: -53800.42166 -Cycle: 55600, 20 Adsorbate Molecules, Total Energy: -51573.61567 -Cycle: 55650, 20 Adsorbate Molecules, Total Energy: -52369.10080 -Cycle: 55700, 21 Adsorbate Molecules, Total Energy: -54327.84650 -Cycle: 55750, 21 Adsorbate Molecules, Total Energy: -54758.30359 -Cycle: 55800, 22 Adsorbate Molecules, Total Energy: -56459.95009 -Cycle: 55850, 21 Adsorbate Molecules, Total Energy: -53782.05712 -Cycle: 55900, 22 Adsorbate Molecules, Total Energy: -54868.64022 -Cycle: 55950, 22 Adsorbate Molecules, Total Energy: -52167.33499 -Cycle: 56000, 21 Adsorbate Molecules, Total Energy: -50638.54222 -Cycle: 56050, 20 Adsorbate Molecules, Total Energy: -50080.56725 -Cycle: 56100, 19 Adsorbate Molecules, Total Energy: -47625.94621 -Cycle: 56150, 19 Adsorbate Molecules, Total Energy: -47284.13493 -Cycle: 56200, 19 Adsorbate Molecules, Total Energy: -46823.53523 -Cycle: 56250, 19 Adsorbate Molecules, Total Energy: -47547.00109 -Cycle: 56300, 20 Adsorbate Molecules, Total Energy: -49554.28032 -Cycle: 56350, 15 Adsorbate Molecules, Total Energy: -39737.07419 -Cycle: 56400, 20 Adsorbate Molecules, Total Energy: -50229.44353 -Cycle: 56450, 21 Adsorbate Molecules, Total Energy: -52029.43377 -Cycle: 56500, 19 Adsorbate Molecules, Total Energy: -47920.12969 -Cycle: 56550, 17 Adsorbate Molecules, Total Energy: -43543.38596 -Cycle: 56600, 14 Adsorbate Molecules, Total Energy: -37547.56152 -Cycle: 56650, 14 Adsorbate Molecules, Total Energy: -37262.97985 -Cycle: 56700, 16 Adsorbate Molecules, Total Energy: -41957.19522 -Cycle: 56750, 17 Adsorbate Molecules, Total Energy: -44906.97395 -Cycle: 56800, 17 Adsorbate Molecules, Total Energy: -44155.80025 -Cycle: 56850, 16 Adsorbate Molecules, Total Energy: -40978.52142 -Cycle: 56900, 15 Adsorbate Molecules, Total Energy: -38218.87983 -Cycle: 56950, 17 Adsorbate Molecules, Total Energy: -41518.86311 -Cycle: 57000, 17 Adsorbate Molecules, Total Energy: -42589.09151 -Cycle: 57050, 15 Adsorbate Molecules, Total Energy: -38800.86260 -Cycle: 57100, 15 Adsorbate Molecules, Total Energy: -38823.32155 -Cycle: 57150, 16 Adsorbate Molecules, Total Energy: -40684.46543 -Cycle: 57200, 16 Adsorbate Molecules, Total Energy: -39603.10858 -Cycle: 57250, 18 Adsorbate Molecules, Total Energy: -47342.70631 -Cycle: 57300, 17 Adsorbate Molecules, Total Energy: -44237.86111 -Cycle: 57350, 17 Adsorbate Molecules, Total Energy: -43363.70069 -Cycle: 57400, 15 Adsorbate Molecules, Total Energy: -38248.56439 -Cycle: 57450, 14 Adsorbate Molecules, Total Energy: -35559.71660 -Cycle: 57500, 15 Adsorbate Molecules, Total Energy: -38188.38350 -Cycle: 57550, 16 Adsorbate Molecules, Total Energy: -41248.70104 -Cycle: 57600, 18 Adsorbate Molecules, Total Energy: -45599.49579 -Cycle: 57650, 19 Adsorbate Molecules, Total Energy: -47671.77080 -Cycle: 57700, 18 Adsorbate Molecules, Total Energy: -45823.62202 -Cycle: 57750, 20 Adsorbate Molecules, Total Energy: -49165.94759 -Cycle: 57800, 21 Adsorbate Molecules, Total Energy: -51181.15454 -Cycle: 57850, 21 Adsorbate Molecules, Total Energy: -50441.87692 -Cycle: 57900, 21 Adsorbate Molecules, Total Energy: -49748.37731 -Cycle: 57950, 20 Adsorbate Molecules, Total Energy: -50595.28911 -Cycle: 58000, 19 Adsorbate Molecules, Total Energy: -48445.82268 -Cycle: 58050, 19 Adsorbate Molecules, Total Energy: -49710.57521 -Cycle: 58100, 20 Adsorbate Molecules, Total Energy: -50684.42423 -Cycle: 58150, 22 Adsorbate Molecules, Total Energy: -55448.61195 -Cycle: 58200, 22 Adsorbate Molecules, Total Energy: -55671.01257 -Cycle: 58250, 21 Adsorbate Molecules, Total Energy: -52146.42088 -Cycle: 58300, 22 Adsorbate Molecules, Total Energy: -53763.06171 -Cycle: 58350, 20 Adsorbate Molecules, Total Energy: -49008.61001 -Cycle: 58400, 18 Adsorbate Molecules, Total Energy: -45945.77651 -Cycle: 58450, 17 Adsorbate Molecules, Total Energy: -41965.92198 -Cycle: 58500, 17 Adsorbate Molecules, Total Energy: -43329.53930 -Cycle: 58550, 15 Adsorbate Molecules, Total Energy: -38573.34749 -Cycle: 58600, 15 Adsorbate Molecules, Total Energy: -39006.05823 -Cycle: 58650, 15 Adsorbate Molecules, Total Energy: -38431.54231 -Cycle: 58700, 14 Adsorbate Molecules, Total Energy: -35395.92226 -Cycle: 58750, 15 Adsorbate Molecules, Total Energy: -38453.20824 -Cycle: 58800, 15 Adsorbate Molecules, Total Energy: -36766.16395 -Cycle: 58850, 14 Adsorbate Molecules, Total Energy: -35734.11973 -Cycle: 58900, 13 Adsorbate Molecules, Total Energy: -30831.07744 -Cycle: 58950, 11 Adsorbate Molecules, Total Energy: -27713.88844 -Cycle: 59000, 15 Adsorbate Molecules, Total Energy: -37460.67422 -Cycle: 59050, 14 Adsorbate Molecules, Total Energy: -34341.95719 -Cycle: 59100, 16 Adsorbate Molecules, Total Energy: -40547.36590 -Cycle: 59150, 15 Adsorbate Molecules, Total Energy: -38585.33629 -Cycle: 59200, 16 Adsorbate Molecules, Total Energy: -39115.20461 -Cycle: 59250, 15 Adsorbate Molecules, Total Energy: -37302.77164 -Cycle: 59300, 16 Adsorbate Molecules, Total Energy: -40192.62175 -Cycle: 59350, 19 Adsorbate Molecules, Total Energy: -46463.82983 -Cycle: 59400, 22 Adsorbate Molecules, Total Energy: -52668.30969 -Cycle: 59450, 22 Adsorbate Molecules, Total Energy: -52107.67247 -Cycle: 59500, 21 Adsorbate Molecules, Total Energy: -52221.44106 -Cycle: 59550, 21 Adsorbate Molecules, Total Energy: -52659.76007 -Cycle: 59600, 21 Adsorbate Molecules, Total Energy: -53209.78028 -Cycle: 59650, 21 Adsorbate Molecules, Total Energy: -52992.73260 -Cycle: 59700, 21 Adsorbate Molecules, Total Energy: -53847.68047 -Cycle: 59750, 20 Adsorbate Molecules, Total Energy: -51960.31473 -Cycle: 59800, 18 Adsorbate Molecules, Total Energy: -47129.97140 -Cycle: 59850, 16 Adsorbate Molecules, Total Energy: -40443.01560 -Cycle: 59900, 17 Adsorbate Molecules, Total Energy: -41761.38310 -Cycle: 59950, 16 Adsorbate Molecules, Total Energy: -40024.31154 -Cycle: 60000, 15 Adsorbate Molecules, Total Energy: -36567.18036 -Cycle: 60050, 17 Adsorbate Molecules, Total Energy: -41686.17097 -Cycle: 60100, 19 Adsorbate Molecules, Total Energy: -49521.86863 -Cycle: 60150, 18 Adsorbate Molecules, Total Energy: -44860.04184 -Cycle: 60200, 17 Adsorbate Molecules, Total Energy: -43312.95610 -Cycle: 60250, 19 Adsorbate Molecules, Total Energy: -48722.66689 -Cycle: 60300, 19 Adsorbate Molecules, Total Energy: -50347.45447 -Cycle: 60350, 19 Adsorbate Molecules, Total Energy: -48425.51719 -Cycle: 60400, 20 Adsorbate Molecules, Total Energy: -50116.21189 -Cycle: 60450, 21 Adsorbate Molecules, Total Energy: -52433.57526 -Cycle: 60500, 19 Adsorbate Molecules, Total Energy: -48548.81338 -Cycle: 60550, 20 Adsorbate Molecules, Total Energy: -50751.20121 -Cycle: 60600, 19 Adsorbate Molecules, Total Energy: -49775.57865 -Cycle: 60650, 20 Adsorbate Molecules, Total Energy: -51480.61322 -Cycle: 60700, 18 Adsorbate Molecules, Total Energy: -45575.06936 -Cycle: 60750, 17 Adsorbate Molecules, Total Energy: -44894.54079 -Cycle: 60800, 18 Adsorbate Molecules, Total Energy: -46977.36770 -Cycle: 60850, 14 Adsorbate Molecules, Total Energy: -37562.00783 -Cycle: 60900, 15 Adsorbate Molecules, Total Energy: -39848.72569 -Cycle: 60950, 20 Adsorbate Molecules, Total Energy: -49911.29193 -Cycle: 61000, 20 Adsorbate Molecules, Total Energy: -50654.09729 -Cycle: 61050, 19 Adsorbate Molecules, Total Energy: -49430.65434 -Cycle: 61100, 18 Adsorbate Molecules, Total Energy: -47907.31530 -Cycle: 61150, 20 Adsorbate Molecules, Total Energy: -52142.36892 -Cycle: 61200, 19 Adsorbate Molecules, Total Energy: -49711.70244 -Cycle: 61250, 17 Adsorbate Molecules, Total Energy: -44933.36016 -Cycle: 61300, 18 Adsorbate Molecules, Total Energy: -46828.42672 -Cycle: 61350, 17 Adsorbate Molecules, Total Energy: -44375.51775 -Cycle: 61400, 17 Adsorbate Molecules, Total Energy: -45446.97726 -Cycle: 61450, 20 Adsorbate Molecules, Total Energy: -50536.38292 -Cycle: 61500, 20 Adsorbate Molecules, Total Energy: -50089.35931 -Cycle: 61550, 23 Adsorbate Molecules, Total Energy: -56096.34257 -Cycle: 61600, 21 Adsorbate Molecules, Total Energy: -51847.49164 -Cycle: 61650, 20 Adsorbate Molecules, Total Energy: -50058.30340 -Cycle: 61700, 19 Adsorbate Molecules, Total Energy: -47510.71187 -Cycle: 61750, 18 Adsorbate Molecules, Total Energy: -46063.62414 -Cycle: 61800, 21 Adsorbate Molecules, Total Energy: -53742.62049 -Cycle: 61850, 20 Adsorbate Molecules, Total Energy: -51007.70265 -Cycle: 61900, 25 Adsorbate Molecules, Total Energy: -63717.08627 -Cycle: 61950, 25 Adsorbate Molecules, Total Energy: -61851.40088 -Cycle: 62000, 28 Adsorbate Molecules, Total Energy: -69426.32719 -Cycle: 62050, 26 Adsorbate Molecules, Total Energy: -64248.76180 -Cycle: 62100, 26 Adsorbate Molecules, Total Energy: -66027.54482 -Cycle: 62150, 23 Adsorbate Molecules, Total Energy: -58800.54238 -Cycle: 62200, 25 Adsorbate Molecules, Total Energy: -64492.36745 -Cycle: 62250, 28 Adsorbate Molecules, Total Energy: -70607.84118 -Cycle: 62300, 28 Adsorbate Molecules, Total Energy: -71725.50049 -Cycle: 62350, 27 Adsorbate Molecules, Total Energy: -70552.90777 -Cycle: 62400, 27 Adsorbate Molecules, Total Energy: -72051.18407 -Cycle: 62450, 25 Adsorbate Molecules, Total Energy: -66503.64733 -Cycle: 62500, 24 Adsorbate Molecules, Total Energy: -63706.89449 -Cycle: 62550, 24 Adsorbate Molecules, Total Energy: -62129.71477 -Cycle: 62600, 20 Adsorbate Molecules, Total Energy: -52757.92309 -Cycle: 62650, 17 Adsorbate Molecules, Total Energy: -44777.85843 -Cycle: 62700, 18 Adsorbate Molecules, Total Energy: -45336.87394 -Cycle: 62750, 22 Adsorbate Molecules, Total Energy: -54899.63837 -Cycle: 62800, 22 Adsorbate Molecules, Total Energy: -54659.39147 -Cycle: 62850, 22 Adsorbate Molecules, Total Energy: -54494.32366 -Cycle: 62900, 19 Adsorbate Molecules, Total Energy: -47502.67091 -Cycle: 62950, 20 Adsorbate Molecules, Total Energy: -50687.13380 -Cycle: 63000, 16 Adsorbate Molecules, Total Energy: -42092.15395 -Cycle: 63050, 15 Adsorbate Molecules, Total Energy: -38977.25229 -Cycle: 63100, 15 Adsorbate Molecules, Total Energy: -37601.06295 -Cycle: 63150, 13 Adsorbate Molecules, Total Energy: -32760.33870 -Cycle: 63200, 11 Adsorbate Molecules, Total Energy: -27490.85550 -Cycle: 63250, 11 Adsorbate Molecules, Total Energy: -27917.46687 -Cycle: 63300, 13 Adsorbate Molecules, Total Energy: -35125.76929 -Cycle: 63350, 15 Adsorbate Molecules, Total Energy: -39861.53445 -Cycle: 63400, 17 Adsorbate Molecules, Total Energy: -44184.70476 -Cycle: 63450, 18 Adsorbate Molecules, Total Energy: -46519.71911 -Cycle: 63500, 19 Adsorbate Molecules, Total Energy: -48117.43750 -Cycle: 63550, 18 Adsorbate Molecules, Total Energy: -46920.90683 -Cycle: 63600, 18 Adsorbate Molecules, Total Energy: -46083.18551 -Cycle: 63650, 19 Adsorbate Molecules, Total Energy: -47768.88205 -Cycle: 63700, 16 Adsorbate Molecules, Total Energy: -41326.10444 -Cycle: 63750, 18 Adsorbate Molecules, Total Energy: -46744.52108 -Cycle: 63800, 24 Adsorbate Molecules, Total Energy: -59016.17364 -Cycle: 63850, 25 Adsorbate Molecules, Total Energy: -61064.55097 -Cycle: 63900, 20 Adsorbate Molecules, Total Energy: -50242.29412 -Cycle: 63950, 20 Adsorbate Molecules, Total Energy: -50239.39491 -Cycle: 64000, 21 Adsorbate Molecules, Total Energy: -53245.04957 -Cycle: 64050, 17 Adsorbate Molecules, Total Energy: -45588.32804 -Cycle: 64100, 16 Adsorbate Molecules, Total Energy: -43152.43499 -Cycle: 64150, 19 Adsorbate Molecules, Total Energy: -49587.68783 -Cycle: 64200, 21 Adsorbate Molecules, Total Energy: -54761.64462 -Cycle: 64250, 21 Adsorbate Molecules, Total Energy: -54743.02788 -Cycle: 64300, 20 Adsorbate Molecules, Total Energy: -52619.83434 -Cycle: 64350, 19 Adsorbate Molecules, Total Energy: -49441.50572 -Cycle: 64400, 23 Adsorbate Molecules, Total Energy: -59453.12454 -Cycle: 64450, 22 Adsorbate Molecules, Total Energy: -56272.47402 -Cycle: 64500, 26 Adsorbate Molecules, Total Energy: -64493.57524 -Cycle: 64550, 25 Adsorbate Molecules, Total Energy: -62745.03286 -Cycle: 64600, 25 Adsorbate Molecules, Total Energy: -62850.67031 -Cycle: 64650, 26 Adsorbate Molecules, Total Energy: -65832.32866 -Cycle: 64700, 28 Adsorbate Molecules, Total Energy: -69861.60392 -Cycle: 64750, 29 Adsorbate Molecules, Total Energy: -70993.16187 -Cycle: 64800, 26 Adsorbate Molecules, Total Energy: -64804.91149 -Cycle: 64850, 26 Adsorbate Molecules, Total Energy: -64317.29004 -Cycle: 64900, 22 Adsorbate Molecules, Total Energy: -56313.14623 -Cycle: 64950, 19 Adsorbate Molecules, Total Energy: -48132.23851 -Cycle: 65000, 21 Adsorbate Molecules, Total Energy: -54843.30444 -Cycle: 65050, 23 Adsorbate Molecules, Total Energy: -59875.28678 -Cycle: 65100, 20 Adsorbate Molecules, Total Energy: -53599.10036 -Cycle: 65150, 20 Adsorbate Molecules, Total Energy: -54019.12465 -Cycle: 65200, 18 Adsorbate Molecules, Total Energy: -48030.65153 -Cycle: 65250, 23 Adsorbate Molecules, Total Energy: -60192.28738 -Cycle: 65300, 23 Adsorbate Molecules, Total Energy: -59313.19841 -Cycle: 65350, 22 Adsorbate Molecules, Total Energy: -55985.00833 -Cycle: 65400, 19 Adsorbate Molecules, Total Energy: -50636.66249 -Cycle: 65450, 22 Adsorbate Molecules, Total Energy: -56077.37120 -Cycle: 65500, 24 Adsorbate Molecules, Total Energy: -60820.71060 -Cycle: 65550, 22 Adsorbate Molecules, Total Energy: -55695.49873 -Cycle: 65600, 21 Adsorbate Molecules, Total Energy: -53526.31059 -Cycle: 65650, 21 Adsorbate Molecules, Total Energy: -53529.15491 -Cycle: 65700, 23 Adsorbate Molecules, Total Energy: -58145.70605 -Cycle: 65750, 22 Adsorbate Molecules, Total Energy: -55340.16723 -Cycle: 65800, 21 Adsorbate Molecules, Total Energy: -53384.14840 -Cycle: 65850, 25 Adsorbate Molecules, Total Energy: -60801.19364 -Cycle: 65900, 27 Adsorbate Molecules, Total Energy: -65220.21065 -Cycle: 65950, 31 Adsorbate Molecules, Total Energy: -73744.23519 -Cycle: 66000, 30 Adsorbate Molecules, Total Energy: -73996.59417 -Cycle: 66050, 27 Adsorbate Molecules, Total Energy: -67740.33012 -Cycle: 66100, 26 Adsorbate Molecules, Total Energy: -65567.92468 -Cycle: 66150, 24 Adsorbate Molecules, Total Energy: -60283.53809 -Cycle: 66200, 25 Adsorbate Molecules, Total Energy: -61846.47296 -Cycle: 66250, 24 Adsorbate Molecules, Total Energy: -58624.61218 -Cycle: 66300, 22 Adsorbate Molecules, Total Energy: -54284.69755 -Cycle: 66350, 20 Adsorbate Molecules, Total Energy: -50087.34489 -Cycle: 66400, 19 Adsorbate Molecules, Total Energy: -47071.38480 -Cycle: 66450, 16 Adsorbate Molecules, Total Energy: -41474.22575 -Cycle: 66500, 18 Adsorbate Molecules, Total Energy: -45672.90694 -Cycle: 66550, 16 Adsorbate Molecules, Total Energy: -42221.70921 -Cycle: 66600, 20 Adsorbate Molecules, Total Energy: -49811.98773 -Cycle: 66650, 19 Adsorbate Molecules, Total Energy: -47116.94104 -Cycle: 66700, 18 Adsorbate Molecules, Total Energy: -45277.52499 -Cycle: 66750, 18 Adsorbate Molecules, Total Energy: -45040.05195 -Cycle: 66800, 19 Adsorbate Molecules, Total Energy: -47035.99264 -Cycle: 66850, 18 Adsorbate Molecules, Total Energy: -44551.52452 -Cycle: 66900, 20 Adsorbate Molecules, Total Energy: -49163.94807 -Cycle: 66950, 23 Adsorbate Molecules, Total Energy: -56757.00751 -Cycle: 67000, 21 Adsorbate Molecules, Total Energy: -53604.26764 -Cycle: 67050, 23 Adsorbate Molecules, Total Energy: -56934.89824 -Cycle: 67100, 22 Adsorbate Molecules, Total Energy: -53333.50776 -Cycle: 67150, 23 Adsorbate Molecules, Total Energy: -57068.44132 -Cycle: 67200, 22 Adsorbate Molecules, Total Energy: -54353.45040 -Cycle: 67250, 21 Adsorbate Molecules, Total Energy: -52329.76948 -Cycle: 67300, 18 Adsorbate Molecules, Total Energy: -45450.88264 -Cycle: 67350, 19 Adsorbate Molecules, Total Energy: -46875.11611 -Cycle: 67400, 17 Adsorbate Molecules, Total Energy: -42601.11096 -Cycle: 67450, 16 Adsorbate Molecules, Total Energy: -40311.14557 -Cycle: 67500, 19 Adsorbate Molecules, Total Energy: -47473.55177 -Cycle: 67550, 19 Adsorbate Molecules, Total Energy: -48440.85153 -Cycle: 67600, 19 Adsorbate Molecules, Total Energy: -46926.88819 -Cycle: 67650, 14 Adsorbate Molecules, Total Energy: -35398.72490 -Cycle: 67700, 16 Adsorbate Molecules, Total Energy: -38699.37476 -Cycle: 67750, 14 Adsorbate Molecules, Total Energy: -34772.42790 -Cycle: 67800, 14 Adsorbate Molecules, Total Energy: -35957.84331 -Cycle: 67850, 14 Adsorbate Molecules, Total Energy: -37283.16695 -Cycle: 67900, 15 Adsorbate Molecules, Total Energy: -40138.60753 -Cycle: 67950, 16 Adsorbate Molecules, Total Energy: -41211.01516 -Cycle: 68000, 15 Adsorbate Molecules, Total Energy: -39359.24770 -Cycle: 68050, 15 Adsorbate Molecules, Total Energy: -39511.15710 -Cycle: 68100, 16 Adsorbate Molecules, Total Energy: -40374.51203 -Cycle: 68150, 16 Adsorbate Molecules, Total Energy: -40107.97358 -Cycle: 68200, 15 Adsorbate Molecules, Total Energy: -36478.79910 -Cycle: 68250, 17 Adsorbate Molecules, Total Energy: -44071.88846 -Cycle: 68300, 15 Adsorbate Molecules, Total Energy: -39290.08010 -Cycle: 68350, 17 Adsorbate Molecules, Total Energy: -43369.71261 -Cycle: 68400, 20 Adsorbate Molecules, Total Energy: -50051.46116 -Cycle: 68450, 21 Adsorbate Molecules, Total Energy: -54697.69332 -Cycle: 68500, 23 Adsorbate Molecules, Total Energy: -59493.52665 -Cycle: 68550, 25 Adsorbate Molecules, Total Energy: -65969.14563 -Cycle: 68600, 25 Adsorbate Molecules, Total Energy: -65680.56848 -Cycle: 68650, 27 Adsorbate Molecules, Total Energy: -68611.02833 -Cycle: 68700, 25 Adsorbate Molecules, Total Energy: -62843.52357 -Cycle: 68750, 24 Adsorbate Molecules, Total Energy: -61809.97002 -Cycle: 68800, 23 Adsorbate Molecules, Total Energy: -58151.78563 -Cycle: 68850, 24 Adsorbate Molecules, Total Energy: -59935.50425 -Cycle: 68900, 22 Adsorbate Molecules, Total Energy: -55717.16189 -Cycle: 68950, 22 Adsorbate Molecules, Total Energy: -56854.53721 -Cycle: 69000, 21 Adsorbate Molecules, Total Energy: -53976.91904 -Cycle: 69050, 23 Adsorbate Molecules, Total Energy: -58846.87155 -Cycle: 69100, 24 Adsorbate Molecules, Total Energy: -62385.79599 -Cycle: 69150, 22 Adsorbate Molecules, Total Energy: -58691.97422 -Cycle: 69200, 24 Adsorbate Molecules, Total Energy: -64697.22485 -Cycle: 69250, 24 Adsorbate Molecules, Total Energy: -63879.95135 -Cycle: 69300, 22 Adsorbate Molecules, Total Energy: -59550.40669 -Cycle: 69350, 23 Adsorbate Molecules, Total Energy: -60842.55176 -Cycle: 69400, 27 Adsorbate Molecules, Total Energy: -69402.23679 -Cycle: 69450, 25 Adsorbate Molecules, Total Energy: -65394.02539 -Cycle: 69500, 27 Adsorbate Molecules, Total Energy: -68432.35982 -Cycle: 69550, 25 Adsorbate Molecules, Total Energy: -65728.20564 -Cycle: 69600, 25 Adsorbate Molecules, Total Energy: -65294.00490 -Cycle: 69650, 21 Adsorbate Molecules, Total Energy: -57062.84079 -Cycle: 69700, 25 Adsorbate Molecules, Total Energy: -67313.02734 -Cycle: 69750, 21 Adsorbate Molecules, Total Energy: -58571.83952 -Cycle: 69800, 21 Adsorbate Molecules, Total Energy: -58650.04374 -Cycle: 69850, 22 Adsorbate Molecules, Total Energy: -61315.05734 -Cycle: 69900, 24 Adsorbate Molecules, Total Energy: -65445.78780 -Cycle: 69950, 25 Adsorbate Molecules, Total Energy: -65774.76642 -Cycle: 70000, 24 Adsorbate Molecules, Total Energy: -64474.60915 -Cycle: 70050, 24 Adsorbate Molecules, Total Energy: -63447.24258 -Cycle: 70100, 25 Adsorbate Molecules, Total Energy: -66743.76483 -Cycle: 70150, 25 Adsorbate Molecules, Total Energy: -65223.34795 -Cycle: 70200, 25 Adsorbate Molecules, Total Energy: -64611.62852 -Cycle: 70250, 22 Adsorbate Molecules, Total Energy: -56314.55263 -Cycle: 70300, 23 Adsorbate Molecules, Total Energy: -59840.06370 -Cycle: 70350, 24 Adsorbate Molecules, Total Energy: -61173.30500 -Cycle: 70400, 22 Adsorbate Molecules, Total Energy: -54478.07097 -Cycle: 70450, 24 Adsorbate Molecules, Total Energy: -58769.77502 -Cycle: 70500, 23 Adsorbate Molecules, Total Energy: -57255.52729 -Cycle: 70550, 24 Adsorbate Molecules, Total Energy: -61907.01577 -Cycle: 70600, 25 Adsorbate Molecules, Total Energy: -64753.73506 -Cycle: 70650, 26 Adsorbate Molecules, Total Energy: -68213.90078 -Cycle: 70700, 26 Adsorbate Molecules, Total Energy: -67884.40113 -Cycle: 70750, 25 Adsorbate Molecules, Total Energy: -65666.73843 -Cycle: 70800, 29 Adsorbate Molecules, Total Energy: -75360.69139 -Cycle: 70850, 27 Adsorbate Molecules, Total Energy: -70425.24017 -Cycle: 70900, 27 Adsorbate Molecules, Total Energy: -69967.50215 -Cycle: 70950, 25 Adsorbate Molecules, Total Energy: -65056.12553 -Cycle: 71000, 22 Adsorbate Molecules, Total Energy: -57731.93924 -Cycle: 71050, 22 Adsorbate Molecules, Total Energy: -58238.50757 -Cycle: 71100, 24 Adsorbate Molecules, Total Energy: -63055.60234 -Cycle: 71150, 26 Adsorbate Molecules, Total Energy: -68570.68888 -Cycle: 71200, 26 Adsorbate Molecules, Total Energy: -68052.96529 -Cycle: 71250, 25 Adsorbate Molecules, Total Energy: -65772.38066 -Cycle: 71300, 24 Adsorbate Molecules, Total Energy: -61288.64113 -Cycle: 71350, 23 Adsorbate Molecules, Total Energy: -59284.55833 -Cycle: 71400, 26 Adsorbate Molecules, Total Energy: -65886.73871 -Cycle: 71450, 19 Adsorbate Molecules, Total Energy: -48003.11754 -Cycle: 71500, 17 Adsorbate Molecules, Total Energy: -43790.21671 -Cycle: 71550, 17 Adsorbate Molecules, Total Energy: -42837.00873 -Cycle: 71600, 20 Adsorbate Molecules, Total Energy: -48291.51980 -Cycle: 71650, 18 Adsorbate Molecules, Total Energy: -44059.92890 -Cycle: 71700, 20 Adsorbate Molecules, Total Energy: -50250.72326 -Cycle: 71750, 20 Adsorbate Molecules, Total Energy: -50399.70483 -Cycle: 71800, 21 Adsorbate Molecules, Total Energy: -52874.03798 -Cycle: 71850, 19 Adsorbate Molecules, Total Energy: -48061.07814 -Cycle: 71900, 19 Adsorbate Molecules, Total Energy: -49230.37424 -Cycle: 71950, 19 Adsorbate Molecules, Total Energy: -49514.42735 -Cycle: 72000, 18 Adsorbate Molecules, Total Energy: -47482.43140 -Cycle: 72050, 17 Adsorbate Molecules, Total Energy: -45252.98263 -Cycle: 72100, 15 Adsorbate Molecules, Total Energy: -38493.76461 -Cycle: 72150, 15 Adsorbate Molecules, Total Energy: -38582.25698 -Cycle: 72200, 15 Adsorbate Molecules, Total Energy: -37099.66126 -Cycle: 72250, 16 Adsorbate Molecules, Total Energy: -38849.83340 -Cycle: 72300, 16 Adsorbate Molecules, Total Energy: -40212.83851 -Cycle: 72350, 18 Adsorbate Molecules, Total Energy: -44933.02725 -Cycle: 72400, 16 Adsorbate Molecules, Total Energy: -40715.35233 -Cycle: 72450, 17 Adsorbate Molecules, Total Energy: -42620.51780 -Cycle: 72500, 16 Adsorbate Molecules, Total Energy: -41316.40556 -Cycle: 72550, 15 Adsorbate Molecules, Total Energy: -39954.98933 -Cycle: 72600, 17 Adsorbate Molecules, Total Energy: -43656.75198 -Cycle: 72650, 18 Adsorbate Molecules, Total Energy: -45743.52946 -Cycle: 72700, 20 Adsorbate Molecules, Total Energy: -49666.57659 -Cycle: 72750, 19 Adsorbate Molecules, Total Energy: -46619.41609 -Cycle: 72800, 19 Adsorbate Molecules, Total Energy: -47707.57463 -Cycle: 72850, 18 Adsorbate Molecules, Total Energy: -43567.96101 -Cycle: 72900, 16 Adsorbate Molecules, Total Energy: -39074.23774 -Cycle: 72950, 16 Adsorbate Molecules, Total Energy: -40314.16734 -Cycle: 73000, 19 Adsorbate Molecules, Total Energy: -47820.18604 -Cycle: 73050, 18 Adsorbate Molecules, Total Energy: -44145.67483 -Cycle: 73100, 14 Adsorbate Molecules, Total Energy: -33976.42297 -Cycle: 73150, 17 Adsorbate Molecules, Total Energy: -42041.68705 -Cycle: 73200, 17 Adsorbate Molecules, Total Energy: -41451.90541 -Cycle: 73250, 18 Adsorbate Molecules, Total Energy: -44944.37126 -Cycle: 73300, 20 Adsorbate Molecules, Total Energy: -49666.02141 -Cycle: 73350, 19 Adsorbate Molecules, Total Energy: -45735.08140 -Cycle: 73400, 21 Adsorbate Molecules, Total Energy: -50532.98558 -Cycle: 73450, 19 Adsorbate Molecules, Total Energy: -47057.46816 -Cycle: 73500, 17 Adsorbate Molecules, Total Energy: -41719.56317 -Cycle: 73550, 19 Adsorbate Molecules, Total Energy: -45644.21182 -Cycle: 73600, 20 Adsorbate Molecules, Total Energy: -48097.07684 -Cycle: 73650, 21 Adsorbate Molecules, Total Energy: -50858.79765 -Cycle: 73700, 19 Adsorbate Molecules, Total Energy: -47769.26597 -Cycle: 73750, 16 Adsorbate Molecules, Total Energy: -41991.40693 -Cycle: 73800, 19 Adsorbate Molecules, Total Energy: -44596.72220 -Cycle: 73850, 17 Adsorbate Molecules, Total Energy: -41667.28550 -Cycle: 73900, 20 Adsorbate Molecules, Total Energy: -49490.48330 -Cycle: 73950, 18 Adsorbate Molecules, Total Energy: -44740.08187 -Cycle: 74000, 15 Adsorbate Molecules, Total Energy: -37397.24734 -Cycle: 74050, 20 Adsorbate Molecules, Total Energy: -50125.16155 -Cycle: 74100, 21 Adsorbate Molecules, Total Energy: -53620.23205 -Cycle: 74150, 21 Adsorbate Molecules, Total Energy: -52973.71064 -Cycle: 74200, 20 Adsorbate Molecules, Total Energy: -50783.46760 -Cycle: 74250, 20 Adsorbate Molecules, Total Energy: -49461.99145 -Cycle: 74300, 23 Adsorbate Molecules, Total Energy: -57222.89715 -Cycle: 74350, 22 Adsorbate Molecules, Total Energy: -55782.03596 -Cycle: 74400, 23 Adsorbate Molecules, Total Energy: -58870.67003 -Cycle: 74450, 22 Adsorbate Molecules, Total Energy: -56292.41163 -Cycle: 74500, 22 Adsorbate Molecules, Total Energy: -56636.89985 -Cycle: 74550, 21 Adsorbate Molecules, Total Energy: -55423.92116 -Cycle: 74600, 21 Adsorbate Molecules, Total Energy: -53169.93245 -Cycle: 74650, 23 Adsorbate Molecules, Total Energy: -57132.90004 -Cycle: 74700, 26 Adsorbate Molecules, Total Energy: -63966.23259 -Cycle: 74750, 25 Adsorbate Molecules, Total Energy: -60763.99795 -Cycle: 74800, 27 Adsorbate Molecules, Total Energy: -66467.57322 -Cycle: 74850, 26 Adsorbate Molecules, Total Energy: -62572.18399 -Cycle: 74900, 25 Adsorbate Molecules, Total Energy: -59694.85930 -Cycle: 74950, 23 Adsorbate Molecules, Total Energy: -57124.01239 -Cycle: 75000, 21 Adsorbate Molecules, Total Energy: -51661.56788 -Cycle: 75050, 18 Adsorbate Molecules, Total Energy: -45342.93106 -Cycle: 75100, 21 Adsorbate Molecules, Total Energy: -53126.32948 -Cycle: 75150, 21 Adsorbate Molecules, Total Energy: -53195.97297 -Cycle: 75200, 22 Adsorbate Molecules, Total Energy: -55357.28842 -Cycle: 75250, 24 Adsorbate Molecules, Total Energy: -61352.45843 -Cycle: 75300, 24 Adsorbate Molecules, Total Energy: -61794.96336 -Cycle: 75350, 25 Adsorbate Molecules, Total Energy: -63067.47047 -Cycle: 75400, 28 Adsorbate Molecules, Total Energy: -70456.91110 -Cycle: 75450, 30 Adsorbate Molecules, Total Energy: -75769.79439 -Cycle: 75500, 27 Adsorbate Molecules, Total Energy: -70187.64229 -Cycle: 75550, 29 Adsorbate Molecules, Total Energy: -75026.30075 -Cycle: 75600, 23 Adsorbate Molecules, Total Energy: -60427.62766 -Cycle: 75650, 24 Adsorbate Molecules, Total Energy: -61983.11164 -Cycle: 75700, 23 Adsorbate Molecules, Total Energy: -59238.23907 -Cycle: 75750, 22 Adsorbate Molecules, Total Energy: -57930.03458 -Cycle: 75800, 24 Adsorbate Molecules, Total Energy: -63539.40249 -Cycle: 75850, 28 Adsorbate Molecules, Total Energy: -70340.54593 -Cycle: 75900, 26 Adsorbate Molecules, Total Energy: -67808.34305 -Cycle: 75950, 24 Adsorbate Molecules, Total Energy: -62183.78216 -Cycle: 76000, 24 Adsorbate Molecules, Total Energy: -62565.52488 -Cycle: 76050, 22 Adsorbate Molecules, Total Energy: -57497.51739 -Cycle: 76100, 23 Adsorbate Molecules, Total Energy: -59501.37961 -Cycle: 76150, 22 Adsorbate Molecules, Total Energy: -57239.55829 -Cycle: 76200, 21 Adsorbate Molecules, Total Energy: -54617.75477 -Cycle: 76250, 21 Adsorbate Molecules, Total Energy: -54418.03840 -Cycle: 76300, 21 Adsorbate Molecules, Total Energy: -54484.47704 -Cycle: 76350, 22 Adsorbate Molecules, Total Energy: -56408.00335 -Cycle: 76400, 23 Adsorbate Molecules, Total Energy: -58900.05839 -Cycle: 76450, 23 Adsorbate Molecules, Total Energy: -60286.06286 -Cycle: 76500, 24 Adsorbate Molecules, Total Energy: -62620.02073 -Cycle: 76550, 24 Adsorbate Molecules, Total Energy: -63163.57682 -Cycle: 76600, 22 Adsorbate Molecules, Total Energy: -58135.95321 -Cycle: 76650, 23 Adsorbate Molecules, Total Energy: -59728.38938 -Cycle: 76700, 24 Adsorbate Molecules, Total Energy: -61795.52511 -Cycle: 76750, 23 Adsorbate Molecules, Total Energy: -59821.62625 -Cycle: 76800, 23 Adsorbate Molecules, Total Energy: -59173.43186 -Cycle: 76850, 24 Adsorbate Molecules, Total Energy: -62186.80221 -Cycle: 76900, 25 Adsorbate Molecules, Total Energy: -65267.46858 -Cycle: 76950, 26 Adsorbate Molecules, Total Energy: -67333.44955 -Cycle: 77000, 28 Adsorbate Molecules, Total Energy: -72592.96704 -Cycle: 77050, 30 Adsorbate Molecules, Total Energy: -77317.01048 -Cycle: 77100, 27 Adsorbate Molecules, Total Energy: -69223.10671 -Cycle: 77150, 27 Adsorbate Molecules, Total Energy: -69947.01820 -Cycle: 77200, 27 Adsorbate Molecules, Total Energy: -70096.52592 -Cycle: 77250, 29 Adsorbate Molecules, Total Energy: -75255.65166 -Cycle: 77300, 28 Adsorbate Molecules, Total Energy: -73665.45696 -Cycle: 77350, 26 Adsorbate Molecules, Total Energy: -69851.12781 -Cycle: 77400, 24 Adsorbate Molecules, Total Energy: -64521.61583 -Cycle: 77450, 24 Adsorbate Molecules, Total Energy: -64290.29028 -Cycle: 77500, 26 Adsorbate Molecules, Total Energy: -69245.93489 -Cycle: 77550, 24 Adsorbate Molecules, Total Energy: -63996.62389 -Cycle: 77600, 23 Adsorbate Molecules, Total Energy: -60787.03907 -Cycle: 77650, 21 Adsorbate Molecules, Total Energy: -56724.80797 -Cycle: 77700, 20 Adsorbate Molecules, Total Energy: -52985.30866 -Cycle: 77750, 18 Adsorbate Molecules, Total Energy: -48747.49924 -Cycle: 77800, 17 Adsorbate Molecules, Total Energy: -46924.67373 -Cycle: 77850, 18 Adsorbate Molecules, Total Energy: -48360.00635 -Cycle: 77900, 19 Adsorbate Molecules, Total Energy: -50418.77871 -Cycle: 77950, 20 Adsorbate Molecules, Total Energy: -51822.39905 -Cycle: 78000, 22 Adsorbate Molecules, Total Energy: -55940.27068 -Cycle: 78050, 22 Adsorbate Molecules, Total Energy: -56955.27332 -Cycle: 78100, 22 Adsorbate Molecules, Total Energy: -56000.08617 -Cycle: 78150, 20 Adsorbate Molecules, Total Energy: -51670.09762 -Cycle: 78200, 20 Adsorbate Molecules, Total Energy: -51811.52546 -Cycle: 78250, 21 Adsorbate Molecules, Total Energy: -54661.54923 -Cycle: 78300, 20 Adsorbate Molecules, Total Energy: -52710.38760 -Cycle: 78350, 17 Adsorbate Molecules, Total Energy: -45959.09406 -Cycle: 78400, 20 Adsorbate Molecules, Total Energy: -51683.33591 -Cycle: 78450, 20 Adsorbate Molecules, Total Energy: -52330.59797 -Cycle: 78500, 21 Adsorbate Molecules, Total Energy: -53979.45219 -Cycle: 78550, 22 Adsorbate Molecules, Total Energy: -56051.24214 -Cycle: 78600, 24 Adsorbate Molecules, Total Energy: -60941.56300 -Cycle: 78650, 24 Adsorbate Molecules, Total Energy: -61076.61973 -Cycle: 78700, 24 Adsorbate Molecules, Total Energy: -60870.86761 -Cycle: 78750, 23 Adsorbate Molecules, Total Energy: -58524.27880 -Cycle: 78800, 23 Adsorbate Molecules, Total Energy: -58355.64156 -Cycle: 78850, 22 Adsorbate Molecules, Total Energy: -55147.80453 -Cycle: 78900, 21 Adsorbate Molecules, Total Energy: -52181.74549 -Cycle: 78950, 22 Adsorbate Molecules, Total Energy: -55195.66435 -Cycle: 79000, 22 Adsorbate Molecules, Total Energy: -54758.69005 -Cycle: 79050, 22 Adsorbate Molecules, Total Energy: -54116.88461 -Cycle: 79100, 20 Adsorbate Molecules, Total Energy: -49801.26953 -Cycle: 79150, 20 Adsorbate Molecules, Total Energy: -50225.01733 -Cycle: 79200, 21 Adsorbate Molecules, Total Energy: -52318.21605 -Cycle: 79250, 21 Adsorbate Molecules, Total Energy: -51897.33148 -Cycle: 79300, 18 Adsorbate Molecules, Total Energy: -44167.70870 -Cycle: 79350, 17 Adsorbate Molecules, Total Energy: -41917.99613 -Cycle: 79400, 18 Adsorbate Molecules, Total Energy: -42055.84676 -Cycle: 79450, 17 Adsorbate Molecules, Total Energy: -40918.10314 -Cycle: 79500, 16 Adsorbate Molecules, Total Energy: -39430.43156 -Cycle: 79550, 15 Adsorbate Molecules, Total Energy: -37506.59521 -Cycle: 79600, 10 Adsorbate Molecules, Total Energy: -24759.20384 -Cycle: 79650, 12 Adsorbate Molecules, Total Energy: -29704.07269 -Cycle: 79700, 14 Adsorbate Molecules, Total Energy: -34890.86797 -Cycle: 79750, 13 Adsorbate Molecules, Total Energy: -32239.59583 -Cycle: 79800, 16 Adsorbate Molecules, Total Energy: -37547.44796 -Cycle: 79850, 15 Adsorbate Molecules, Total Energy: -37384.49767 -Cycle: 79900, 15 Adsorbate Molecules, Total Energy: -36833.37999 -Cycle: 79950, 18 Adsorbate Molecules, Total Energy: -43589.41665 -Cycle: 80000, 17 Adsorbate Molecules, Total Energy: -42127.78054 -Cycle: 80050, 20 Adsorbate Molecules, Total Energy: -50420.12434 -Cycle: 80100, 19 Adsorbate Molecules, Total Energy: -49074.14122 -Cycle: 80150, 19 Adsorbate Molecules, Total Energy: -49365.51523 -Cycle: 80200, 19 Adsorbate Molecules, Total Energy: -49543.86936 -Cycle: 80250, 24 Adsorbate Molecules, Total Energy: -63166.02349 -Cycle: 80300, 23 Adsorbate Molecules, Total Energy: -60444.61172 -Cycle: 80350, 22 Adsorbate Molecules, Total Energy: -57418.07895 -Cycle: 80400, 23 Adsorbate Molecules, Total Energy: -60010.63425 -Cycle: 80450, 21 Adsorbate Molecules, Total Energy: -56383.85998 -Cycle: 80500, 20 Adsorbate Molecules, Total Energy: -53766.76051 -Cycle: 80550, 17 Adsorbate Molecules, Total Energy: -47610.35899 -Cycle: 80600, 19 Adsorbate Molecules, Total Energy: -50932.13554 -Cycle: 80650, 19 Adsorbate Molecules, Total Energy: -51239.83019 -Cycle: 80700, 20 Adsorbate Molecules, Total Energy: -52103.19152 -Cycle: 80750, 20 Adsorbate Molecules, Total Energy: -51056.67911 -Cycle: 80800, 22 Adsorbate Molecules, Total Energy: -56350.24501 -Cycle: 80850, 22 Adsorbate Molecules, Total Energy: -57324.38497 -Cycle: 80900, 24 Adsorbate Molecules, Total Energy: -61833.15637 -Cycle: 80950, 24 Adsorbate Molecules, Total Energy: -61284.71625 -Cycle: 81000, 22 Adsorbate Molecules, Total Energy: -58820.47036 -Cycle: 81050, 21 Adsorbate Molecules, Total Energy: -56432.21099 -Cycle: 81100, 20 Adsorbate Molecules, Total Energy: -54815.59103 -Cycle: 81150, 23 Adsorbate Molecules, Total Energy: -60903.24342 -Cycle: 81200, 22 Adsorbate Molecules, Total Energy: -59091.53635 -Cycle: 81250, 26 Adsorbate Molecules, Total Energy: -68405.14504 -Cycle: 81300, 26 Adsorbate Molecules, Total Energy: -68729.24577 -Cycle: 81350, 26 Adsorbate Molecules, Total Energy: -69892.87097 -Cycle: 81400, 31 Adsorbate Molecules, Total Energy: -81177.15954 -Cycle: 81450, 31 Adsorbate Molecules, Total Energy: -81877.42210 -Cycle: 81500, 31 Adsorbate Molecules, Total Energy: -82383.33688 -Cycle: 81550, 31 Adsorbate Molecules, Total Energy: -81983.65440 -Cycle: 81600, 30 Adsorbate Molecules, Total Energy: -79674.82173 -Cycle: 81650, 28 Adsorbate Molecules, Total Energy: -73864.89856 -Cycle: 81700, 25 Adsorbate Molecules, Total Energy: -65583.92341 -Cycle: 81750, 27 Adsorbate Molecules, Total Energy: -70756.94873 -Cycle: 81800, 29 Adsorbate Molecules, Total Energy: -74986.89291 -Cycle: 81850, 29 Adsorbate Molecules, Total Energy: -74759.50058 -Cycle: 81900, 28 Adsorbate Molecules, Total Energy: -72670.36511 -Cycle: 81950, 28 Adsorbate Molecules, Total Energy: -72774.97498 -Cycle: 82000, 26 Adsorbate Molecules, Total Energy: -67526.99504 -Cycle: 82050, 27 Adsorbate Molecules, Total Energy: -70736.46619 -Cycle: 82100, 26 Adsorbate Molecules, Total Energy: -68127.83286 -Cycle: 82150, 28 Adsorbate Molecules, Total Energy: -72800.50066 -Cycle: 82200, 26 Adsorbate Molecules, Total Energy: -67265.58001 -Cycle: 82250, 31 Adsorbate Molecules, Total Energy: -78815.83294 -Cycle: 82300, 30 Adsorbate Molecules, Total Energy: -78161.97503 -Cycle: 82350, 30 Adsorbate Molecules, Total Energy: -78217.10591 -Cycle: 82400, 30 Adsorbate Molecules, Total Energy: -77085.02524 -Cycle: 82450, 30 Adsorbate Molecules, Total Energy: -77025.90334 -Cycle: 82500, 27 Adsorbate Molecules, Total Energy: -71236.32331 -Cycle: 82550, 27 Adsorbate Molecules, Total Energy: -72235.47778 -Cycle: 82600, 26 Adsorbate Molecules, Total Energy: -69694.09425 -Cycle: 82650, 25 Adsorbate Molecules, Total Energy: -65985.88503 -Cycle: 82700, 25 Adsorbate Molecules, Total Energy: -66409.19557 -Cycle: 82750, 25 Adsorbate Molecules, Total Energy: -66345.68324 -Cycle: 82800, 27 Adsorbate Molecules, Total Energy: -68928.78263 -Cycle: 82850, 27 Adsorbate Molecules, Total Energy: -69931.00760 -Cycle: 82900, 29 Adsorbate Molecules, Total Energy: -75440.20129 -Cycle: 82950, 29 Adsorbate Molecules, Total Energy: -75756.90149 -Cycle: 83000, 29 Adsorbate Molecules, Total Energy: -76034.79706 -Cycle: 83050, 24 Adsorbate Molecules, Total Energy: -62485.51575 -Cycle: 83100, 19 Adsorbate Molecules, Total Energy: -49793.96316 -Cycle: 83150, 19 Adsorbate Molecules, Total Energy: -50758.41121 -Cycle: 83200, 21 Adsorbate Molecules, Total Energy: -54656.77344 -Cycle: 83250, 22 Adsorbate Molecules, Total Energy: -57777.71886 -Cycle: 83300, 24 Adsorbate Molecules, Total Energy: -61483.00945 -Cycle: 83350, 25 Adsorbate Molecules, Total Energy: -63620.89434 -Cycle: 83400, 22 Adsorbate Molecules, Total Energy: -55844.22474 -Cycle: 83450, 20 Adsorbate Molecules, Total Energy: -50723.14638 -Cycle: 83500, 23 Adsorbate Molecules, Total Energy: -57905.10468 -Cycle: 83550, 23 Adsorbate Molecules, Total Energy: -59082.15684 -Cycle: 83600, 22 Adsorbate Molecules, Total Energy: -56712.88474 -Cycle: 83650, 22 Adsorbate Molecules, Total Energy: -56951.40061 -Cycle: 83700, 23 Adsorbate Molecules, Total Energy: -59326.73228 -Cycle: 83750, 23 Adsorbate Molecules, Total Energy: -59581.31133 -Cycle: 83800, 24 Adsorbate Molecules, Total Energy: -61487.27385 -Cycle: 83850, 25 Adsorbate Molecules, Total Energy: -63376.17800 -Cycle: 83900, 27 Adsorbate Molecules, Total Energy: -67952.24862 -Cycle: 83950, 26 Adsorbate Molecules, Total Energy: -66907.60146 -Cycle: 84000, 26 Adsorbate Molecules, Total Energy: -68287.11760 -Cycle: 84050, 27 Adsorbate Molecules, Total Energy: -70638.99104 -Cycle: 84100, 26 Adsorbate Molecules, Total Energy: -68185.77510 -Cycle: 84150, 25 Adsorbate Molecules, Total Energy: -64221.60920 -Cycle: 84200, 22 Adsorbate Molecules, Total Energy: -56739.71462 -Cycle: 84250, 24 Adsorbate Molecules, Total Energy: -60588.99892 -Cycle: 84300, 25 Adsorbate Molecules, Total Energy: -63391.18117 -Cycle: 84350, 25 Adsorbate Molecules, Total Energy: -63323.68104 -Cycle: 84400, 24 Adsorbate Molecules, Total Energy: -60064.41720 -Cycle: 84450, 25 Adsorbate Molecules, Total Energy: -59107.47491 -Cycle: 84500, 19 Adsorbate Molecules, Total Energy: -47682.85568 -Cycle: 84550, 22 Adsorbate Molecules, Total Energy: -56256.23767 -Cycle: 84600, 19 Adsorbate Molecules, Total Energy: -48855.40653 -Cycle: 84650, 21 Adsorbate Molecules, Total Energy: -53318.45683 -Cycle: 84700, 20 Adsorbate Molecules, Total Energy: -51449.88309 -Cycle: 84750, 21 Adsorbate Molecules, Total Energy: -53700.16720 -Cycle: 84800, 21 Adsorbate Molecules, Total Energy: -53970.86528 -Cycle: 84850, 21 Adsorbate Molecules, Total Energy: -54522.66453 -Cycle: 84900, 20 Adsorbate Molecules, Total Energy: -52700.48968 -Cycle: 84950, 19 Adsorbate Molecules, Total Energy: -48033.16149 -Cycle: 85000, 21 Adsorbate Molecules, Total Energy: -52905.50021 -Cycle: 85050, 19 Adsorbate Molecules, Total Energy: -48439.31316 -Cycle: 85100, 18 Adsorbate Molecules, Total Energy: -47504.56681 -Cycle: 85150, 20 Adsorbate Molecules, Total Energy: -53040.13089 -Cycle: 85200, 20 Adsorbate Molecules, Total Energy: -52861.05515 -Cycle: 85250, 19 Adsorbate Molecules, Total Energy: -49455.39820 -Cycle: 85300, 19 Adsorbate Molecules, Total Energy: -47582.31939 -Cycle: 85350, 19 Adsorbate Molecules, Total Energy: -43996.35778 -Cycle: 85400, 16 Adsorbate Molecules, Total Energy: -39327.94000 -Cycle: 85450, 15 Adsorbate Molecules, Total Energy: -36975.23665 -Cycle: 85500, 17 Adsorbate Molecules, Total Energy: -41541.94218 -Cycle: 85550, 16 Adsorbate Molecules, Total Energy: -37388.72656 -Cycle: 85600, 16 Adsorbate Molecules, Total Energy: -36869.48142 -Cycle: 85650, 16 Adsorbate Molecules, Total Energy: -38743.23633 -Cycle: 85700, 16 Adsorbate Molecules, Total Energy: -39301.33748 -Cycle: 85750, 19 Adsorbate Molecules, Total Energy: -47138.99613 -Cycle: 85800, 20 Adsorbate Molecules, Total Energy: -47583.34329 -Cycle: 85850, 18 Adsorbate Molecules, Total Energy: -43715.78973 -Cycle: 85900, 22 Adsorbate Molecules, Total Energy: -53732.65999 -Cycle: 85950, 21 Adsorbate Molecules, Total Energy: -50353.88378 -Cycle: 86000, 22 Adsorbate Molecules, Total Energy: -53092.57833 -Cycle: 86050, 21 Adsorbate Molecules, Total Energy: -51483.77427 -Cycle: 86100, 22 Adsorbate Molecules, Total Energy: -53209.65096 -Cycle: 86150, 20 Adsorbate Molecules, Total Energy: -49938.00665 -Cycle: 86200, 19 Adsorbate Molecules, Total Energy: -47870.21365 -Cycle: 86250, 19 Adsorbate Molecules, Total Energy: -48104.71566 -Cycle: 86300, 19 Adsorbate Molecules, Total Energy: -46308.80312 -Cycle: 86350, 19 Adsorbate Molecules, Total Energy: -44794.08411 -Cycle: 86400, 18 Adsorbate Molecules, Total Energy: -43065.07964 -Cycle: 86450, 21 Adsorbate Molecules, Total Energy: -49526.50172 -Cycle: 86500, 16 Adsorbate Molecules, Total Energy: -38180.72584 -Cycle: 86550, 15 Adsorbate Molecules, Total Energy: -36210.13226 -Cycle: 86600, 14 Adsorbate Molecules, Total Energy: -36365.76757 -Cycle: 86650, 13 Adsorbate Molecules, Total Energy: -32924.43559 -Cycle: 86700, 15 Adsorbate Molecules, Total Energy: -36618.36284 -Cycle: 86750, 17 Adsorbate Molecules, Total Energy: -41008.42483 -Cycle: 86800, 14 Adsorbate Molecules, Total Energy: -35643.66679 -Cycle: 86850, 16 Adsorbate Molecules, Total Energy: -39686.38197 -Cycle: 86900, 16 Adsorbate Molecules, Total Energy: -39466.41844 -Cycle: 86950, 14 Adsorbate Molecules, Total Energy: -34878.08356 -Cycle: 87000, 15 Adsorbate Molecules, Total Energy: -38039.66170 -Cycle: 87050, 14 Adsorbate Molecules, Total Energy: -36144.23248 -Cycle: 87100, 14 Adsorbate Molecules, Total Energy: -35882.78673 -Cycle: 87150, 15 Adsorbate Molecules, Total Energy: -36857.84143 -Cycle: 87200, 15 Adsorbate Molecules, Total Energy: -37699.27031 -Cycle: 87250, 14 Adsorbate Molecules, Total Energy: -35989.80091 -Cycle: 87300, 14 Adsorbate Molecules, Total Energy: -34572.02294 -Cycle: 87350, 14 Adsorbate Molecules, Total Energy: -34727.31268 -Cycle: 87400, 12 Adsorbate Molecules, Total Energy: -32267.55672 -Cycle: 87450, 15 Adsorbate Molecules, Total Energy: -39342.34913 -Cycle: 87500, 13 Adsorbate Molecules, Total Energy: -35033.26579 -Cycle: 87550, 13 Adsorbate Molecules, Total Energy: -34773.52703 -Cycle: 87600, 11 Adsorbate Molecules, Total Energy: -27554.61752 -Cycle: 87650, 16 Adsorbate Molecules, Total Energy: -37331.85219 -Cycle: 87700, 16 Adsorbate Molecules, Total Energy: -40239.81531 -Cycle: 87750, 20 Adsorbate Molecules, Total Energy: -50033.30308 -Cycle: 87800, 17 Adsorbate Molecules, Total Energy: -41383.97721 -Cycle: 87850, 20 Adsorbate Molecules, Total Energy: -46744.11207 -Cycle: 87900, 19 Adsorbate Molecules, Total Energy: -45204.46022 -Cycle: 87950, 19 Adsorbate Molecules, Total Energy: -45243.71308 -Cycle: 88000, 23 Adsorbate Molecules, Total Energy: -54121.54216 -Cycle: 88050, 18 Adsorbate Molecules, Total Energy: -45626.42043 -Cycle: 88100, 19 Adsorbate Molecules, Total Energy: -48473.20672 -Cycle: 88150, 19 Adsorbate Molecules, Total Energy: -47226.10026 -Cycle: 88200, 18 Adsorbate Molecules, Total Energy: -45546.49515 -Cycle: 88250, 15 Adsorbate Molecules, Total Energy: -37864.52852 -Cycle: 88300, 12 Adsorbate Molecules, Total Energy: -31572.98905 -Cycle: 88350, 15 Adsorbate Molecules, Total Energy: -38526.25620 -Cycle: 88400, 14 Adsorbate Molecules, Total Energy: -36518.21329 -Cycle: 88450, 13 Adsorbate Molecules, Total Energy: -34050.63883 -Cycle: 88500, 17 Adsorbate Molecules, Total Energy: -41998.07911 -Cycle: 88550, 18 Adsorbate Molecules, Total Energy: -44057.79255 -Cycle: 88600, 17 Adsorbate Molecules, Total Energy: -42605.00591 -Cycle: 88650, 21 Adsorbate Molecules, Total Energy: -53777.88100 -Cycle: 88700, 21 Adsorbate Molecules, Total Energy: -52281.57640 -Cycle: 88750, 19 Adsorbate Molecules, Total Energy: -49449.72091 -Cycle: 88800, 20 Adsorbate Molecules, Total Energy: -50934.23118 -Cycle: 88850, 20 Adsorbate Molecules, Total Energy: -51190.39879 -Cycle: 88900, 20 Adsorbate Molecules, Total Energy: -51249.93185 -Cycle: 88950, 21 Adsorbate Molecules, Total Energy: -54416.55761 -Cycle: 89000, 22 Adsorbate Molecules, Total Energy: -56813.20585 -Cycle: 89050, 21 Adsorbate Molecules, Total Energy: -55111.79860 -Cycle: 89100, 21 Adsorbate Molecules, Total Energy: -55033.08777 -Cycle: 89150, 23 Adsorbate Molecules, Total Energy: -59051.99333 -Cycle: 89200, 24 Adsorbate Molecules, Total Energy: -60738.66633 -Cycle: 89250, 23 Adsorbate Molecules, Total Energy: -57208.21284 -Cycle: 89300, 24 Adsorbate Molecules, Total Energy: -59859.23508 -Cycle: 89350, 27 Adsorbate Molecules, Total Energy: -67523.77629 -Cycle: 89400, 25 Adsorbate Molecules, Total Energy: -64201.65492 -Cycle: 89450, 24 Adsorbate Molecules, Total Energy: -62758.25263 -Cycle: 89500, 26 Adsorbate Molecules, Total Energy: -66687.59790 -Cycle: 89550, 26 Adsorbate Molecules, Total Energy: -66606.55996 -Cycle: 89600, 25 Adsorbate Molecules, Total Energy: -62043.93135 -Cycle: 89650, 25 Adsorbate Molecules, Total Energy: -61695.47320 -Cycle: 89700, 26 Adsorbate Molecules, Total Energy: -64775.50494 -Cycle: 89750, 24 Adsorbate Molecules, Total Energy: -59091.13854 -Cycle: 89800, 23 Adsorbate Molecules, Total Energy: -56997.77419 -Cycle: 89850, 22 Adsorbate Molecules, Total Energy: -55439.95288 -Cycle: 89900, 18 Adsorbate Molecules, Total Energy: -47590.87389 -Cycle: 89950, 18 Adsorbate Molecules, Total Energy: -47339.65194 -Cycle: 90000, 18 Adsorbate Molecules, Total Energy: -47760.71266 -Cycle: 90050, 18 Adsorbate Molecules, Total Energy: -48724.20372 -Cycle: 90100, 16 Adsorbate Molecules, Total Energy: -42911.49239 -Cycle: 90150, 18 Adsorbate Molecules, Total Energy: -46056.10808 -Cycle: 90200, 19 Adsorbate Molecules, Total Energy: -48067.81088 -Cycle: 90250, 25 Adsorbate Molecules, Total Energy: -60970.73725 -Cycle: 90300, 25 Adsorbate Molecules, Total Energy: -61053.20178 -Cycle: 90350, 26 Adsorbate Molecules, Total Energy: -65180.98459 -Cycle: 90400, 23 Adsorbate Molecules, Total Energy: -59797.61568 -Cycle: 90450, 21 Adsorbate Molecules, Total Energy: -53546.39691 -Cycle: 90500, 20 Adsorbate Molecules, Total Energy: -51528.46875 -Cycle: 90550, 17 Adsorbate Molecules, Total Energy: -44322.32719 -Cycle: 90600, 16 Adsorbate Molecules, Total Energy: -41652.86481 -Cycle: 90650, 15 Adsorbate Molecules, Total Energy: -39851.11800 -Cycle: 90700, 14 Adsorbate Molecules, Total Energy: -36348.70795 -Cycle: 90750, 17 Adsorbate Molecules, Total Energy: -43421.61055 -Cycle: 90800, 17 Adsorbate Molecules, Total Energy: -44399.92405 -Cycle: 90850, 18 Adsorbate Molecules, Total Energy: -47115.16155 -Cycle: 90900, 19 Adsorbate Molecules, Total Energy: -48261.21958 -Cycle: 90950, 17 Adsorbate Molecules, Total Energy: -43782.98856 -Cycle: 91000, 16 Adsorbate Molecules, Total Energy: -43303.15858 -Cycle: 91050, 18 Adsorbate Molecules, Total Energy: -47290.77314 -Cycle: 91100, 19 Adsorbate Molecules, Total Energy: -48915.41264 -Cycle: 91150, 17 Adsorbate Molecules, Total Energy: -41525.80235 -Cycle: 91200, 16 Adsorbate Molecules, Total Energy: -39144.98554 -Cycle: 91250, 16 Adsorbate Molecules, Total Energy: -38440.76473 -Cycle: 91300, 14 Adsorbate Molecules, Total Energy: -34771.70117 -Cycle: 91350, 15 Adsorbate Molecules, Total Energy: -37951.21687 -Cycle: 91400, 17 Adsorbate Molecules, Total Energy: -40886.33260 -Cycle: 91450, 15 Adsorbate Molecules, Total Energy: -35985.72294 -Cycle: 91500, 14 Adsorbate Molecules, Total Energy: -35559.26167 -Cycle: 91550, 17 Adsorbate Molecules, Total Energy: -43441.12817 -Cycle: 91600, 17 Adsorbate Molecules, Total Energy: -43861.71722 -Cycle: 91650, 21 Adsorbate Molecules, Total Energy: -51237.46002 -Cycle: 91700, 22 Adsorbate Molecules, Total Energy: -51920.39280 -Cycle: 91750, 22 Adsorbate Molecules, Total Energy: -53334.10254 -Cycle: 91800, 22 Adsorbate Molecules, Total Energy: -54002.38212 -Cycle: 91850, 23 Adsorbate Molecules, Total Energy: -56230.65330 -Cycle: 91900, 27 Adsorbate Molecules, Total Energy: -65730.83375 -Cycle: 91950, 24 Adsorbate Molecules, Total Energy: -60866.88177 -Cycle: 92000, 26 Adsorbate Molecules, Total Energy: -66536.65959 -Cycle: 92050, 30 Adsorbate Molecules, Total Energy: -75508.60637 -Cycle: 92100, 26 Adsorbate Molecules, Total Energy: -66373.73308 -Cycle: 92150, 25 Adsorbate Molecules, Total Energy: -64830.37006 -Cycle: 92200, 27 Adsorbate Molecules, Total Energy: -69384.93219 -Cycle: 92250, 26 Adsorbate Molecules, Total Energy: -66702.62821 -Cycle: 92300, 24 Adsorbate Molecules, Total Energy: -61101.36536 -Cycle: 92350, 23 Adsorbate Molecules, Total Energy: -58423.74788 -Cycle: 92400, 24 Adsorbate Molecules, Total Energy: -60823.79438 -Cycle: 92450, 22 Adsorbate Molecules, Total Energy: -55331.02077 -Cycle: 92500, 22 Adsorbate Molecules, Total Energy: -54340.52559 -Cycle: 92550, 22 Adsorbate Molecules, Total Energy: -54338.41398 -Cycle: 92600, 18 Adsorbate Molecules, Total Energy: -45328.51470 -Cycle: 92650, 18 Adsorbate Molecules, Total Energy: -45021.09143 -Cycle: 92700, 19 Adsorbate Molecules, Total Energy: -46401.16158 -Cycle: 92750, 16 Adsorbate Molecules, Total Energy: -39066.09672 -Cycle: 92800, 15 Adsorbate Molecules, Total Energy: -37528.53917 -Cycle: 92850, 17 Adsorbate Molecules, Total Energy: -43076.98353 -Cycle: 92900, 18 Adsorbate Molecules, Total Energy: -44791.01702 -Cycle: 92950, 19 Adsorbate Molecules, Total Energy: -46078.88459 -Cycle: 93000, 19 Adsorbate Molecules, Total Energy: -45983.70703 -Cycle: 93050, 19 Adsorbate Molecules, Total Energy: -44883.53625 -Cycle: 93100, 20 Adsorbate Molecules, Total Energy: -49123.99903 -Cycle: 93150, 21 Adsorbate Molecules, Total Energy: -50540.57909 -Cycle: 93200, 20 Adsorbate Molecules, Total Energy: -48690.60157 -Cycle: 93250, 22 Adsorbate Molecules, Total Energy: -54156.79292 -Cycle: 93300, 19 Adsorbate Molecules, Total Energy: -46146.09161 -Cycle: 93350, 17 Adsorbate Molecules, Total Energy: -42311.62886 -Cycle: 93400, 18 Adsorbate Molecules, Total Energy: -45644.76835 -Cycle: 93450, 17 Adsorbate Molecules, Total Energy: -42820.31908 -Cycle: 93500, 19 Adsorbate Molecules, Total Energy: -45305.85180 -Cycle: 93550, 19 Adsorbate Molecules, Total Energy: -46571.30099 -Cycle: 93600, 16 Adsorbate Molecules, Total Energy: -40836.41277 -Cycle: 93650, 15 Adsorbate Molecules, Total Energy: -36447.44107 -Cycle: 93700, 16 Adsorbate Molecules, Total Energy: -37874.61435 -Cycle: 93750, 15 Adsorbate Molecules, Total Energy: -37250.86661 -Cycle: 93800, 16 Adsorbate Molecules, Total Energy: -38985.20117 -Cycle: 93850, 17 Adsorbate Molecules, Total Energy: -42209.74459 -Cycle: 93900, 15 Adsorbate Molecules, Total Energy: -36677.26855 -Cycle: 93950, 17 Adsorbate Molecules, Total Energy: -42667.69323 -Cycle: 94000, 18 Adsorbate Molecules, Total Energy: -45620.48788 -Cycle: 94050, 21 Adsorbate Molecules, Total Energy: -53367.26709 -Cycle: 94100, 25 Adsorbate Molecules, Total Energy: -60807.48175 -Cycle: 94150, 22 Adsorbate Molecules, Total Energy: -52972.59811 -Cycle: 94200, 22 Adsorbate Molecules, Total Energy: -53873.91823 -Cycle: 94250, 24 Adsorbate Molecules, Total Energy: -58589.86640 -Cycle: 94300, 24 Adsorbate Molecules, Total Energy: -59142.36641 -Cycle: 94350, 22 Adsorbate Molecules, Total Energy: -56022.44164 -Cycle: 94400, 20 Adsorbate Molecules, Total Energy: -51070.48997 -Cycle: 94450, 21 Adsorbate Molecules, Total Energy: -53589.89497 -Cycle: 94500, 21 Adsorbate Molecules, Total Energy: -53688.58155 -Cycle: 94550, 20 Adsorbate Molecules, Total Energy: -51301.20210 -Cycle: 94600, 21 Adsorbate Molecules, Total Energy: -54560.13287 -Cycle: 94650, 22 Adsorbate Molecules, Total Energy: -55965.90304 -Cycle: 94700, 22 Adsorbate Molecules, Total Energy: -56013.30034 -Cycle: 94750, 20 Adsorbate Molecules, Total Energy: -51527.33629 -Cycle: 94800, 18 Adsorbate Molecules, Total Energy: -46789.50811 -Cycle: 94850, 20 Adsorbate Molecules, Total Energy: -51038.27478 -Cycle: 94900, 21 Adsorbate Molecules, Total Energy: -54456.63697 -Cycle: 94950, 22 Adsorbate Molecules, Total Energy: -55872.67863 -Cycle: 95000, 22 Adsorbate Molecules, Total Energy: -57354.12591 -Cycle: 95050, 23 Adsorbate Molecules, Total Energy: -58686.46669 -Cycle: 95100, 23 Adsorbate Molecules, Total Energy: -57957.46716 -Cycle: 95150, 21 Adsorbate Molecules, Total Energy: -53180.68491 -Cycle: 95200, 23 Adsorbate Molecules, Total Energy: -58227.94491 -Cycle: 95250, 22 Adsorbate Molecules, Total Energy: -56033.44177 -Cycle: 95300, 21 Adsorbate Molecules, Total Energy: -53068.39507 -Cycle: 95350, 22 Adsorbate Molecules, Total Energy: -54478.43683 -Cycle: 95400, 24 Adsorbate Molecules, Total Energy: -60267.68824 -Cycle: 95450, 23 Adsorbate Molecules, Total Energy: -58237.20782 -Cycle: 95500, 22 Adsorbate Molecules, Total Energy: -56487.50468 -Cycle: 95550, 21 Adsorbate Molecules, Total Energy: -54429.93564 -Cycle: 95600, 21 Adsorbate Molecules, Total Energy: -53911.33565 -Cycle: 95650, 25 Adsorbate Molecules, Total Energy: -62952.58494 -Cycle: 95700, 27 Adsorbate Molecules, Total Energy: -68458.93094 -Cycle: 95750, 25 Adsorbate Molecules, Total Energy: -60991.66416 -Cycle: 95800, 25 Adsorbate Molecules, Total Energy: -62842.69956 -Cycle: 95850, 25 Adsorbate Molecules, Total Energy: -62787.24614 -Cycle: 95900, 26 Adsorbate Molecules, Total Energy: -66616.30472 -Cycle: 95950, 25 Adsorbate Molecules, Total Energy: -64600.16046 -Cycle: 96000, 27 Adsorbate Molecules, Total Energy: -68984.06942 -Cycle: 96050, 30 Adsorbate Molecules, Total Energy: -74323.18582 -Cycle: 96100, 29 Adsorbate Molecules, Total Energy: -71731.97011 -Cycle: 96150, 29 Adsorbate Molecules, Total Energy: -71480.14576 -Cycle: 96200, 30 Adsorbate Molecules, Total Energy: -73841.88409 -Cycle: 96250, 27 Adsorbate Molecules, Total Energy: -66838.87561 -Cycle: 96300, 26 Adsorbate Molecules, Total Energy: -65984.76448 -Cycle: 96350, 29 Adsorbate Molecules, Total Energy: -72667.11901 -Cycle: 96400, 26 Adsorbate Molecules, Total Energy: -67164.65176 -Cycle: 96450, 23 Adsorbate Molecules, Total Energy: -58955.78471 -Cycle: 96500, 23 Adsorbate Molecules, Total Energy: -57348.93672 -Cycle: 96550, 21 Adsorbate Molecules, Total Energy: -53385.11543 -Cycle: 96600, 19 Adsorbate Molecules, Total Energy: -48723.93301 -Cycle: 96650, 20 Adsorbate Molecules, Total Energy: -50886.08836 -Cycle: 96700, 18 Adsorbate Molecules, Total Energy: -45460.06537 -Cycle: 96750, 19 Adsorbate Molecules, Total Energy: -47874.54370 -Cycle: 96800, 22 Adsorbate Molecules, Total Energy: -55963.22501 -Cycle: 96850, 24 Adsorbate Molecules, Total Energy: -60932.97902 -Cycle: 96900, 22 Adsorbate Molecules, Total Energy: -55571.92388 -Cycle: 96950, 23 Adsorbate Molecules, Total Energy: -57583.46208 -Cycle: 97000, 23 Adsorbate Molecules, Total Energy: -57827.63209 -Cycle: 97050, 24 Adsorbate Molecules, Total Energy: -59730.13687 -Cycle: 97100, 24 Adsorbate Molecules, Total Energy: -59892.44077 -Cycle: 97150, 23 Adsorbate Molecules, Total Energy: -58120.43826 -Cycle: 97200, 22 Adsorbate Molecules, Total Energy: -56285.90027 -Cycle: 97250, 25 Adsorbate Molecules, Total Energy: -64298.42187 -Cycle: 97300, 26 Adsorbate Molecules, Total Energy: -65843.99863 -Cycle: 97350, 27 Adsorbate Molecules, Total Energy: -67890.01537 -Cycle: 97400, 22 Adsorbate Molecules, Total Energy: -56007.57340 -Cycle: 97450, 23 Adsorbate Molecules, Total Energy: -58137.88287 -Cycle: 97500, 23 Adsorbate Molecules, Total Energy: -59319.49990 -Cycle: 97550, 23 Adsorbate Molecules, Total Energy: -58488.29419 -Cycle: 97600, 21 Adsorbate Molecules, Total Energy: -53256.61611 -Cycle: 97650, 17 Adsorbate Molecules, Total Energy: -45044.28048 -Cycle: 97700, 18 Adsorbate Molecules, Total Energy: -46067.97449 -Cycle: 97750, 21 Adsorbate Molecules, Total Energy: -53158.23973 -Cycle: 97800, 20 Adsorbate Molecules, Total Energy: -50124.39250 -Cycle: 97850, 19 Adsorbate Molecules, Total Energy: -47719.34876 -Cycle: 97900, 19 Adsorbate Molecules, Total Energy: -46882.97154 -Cycle: 97950, 20 Adsorbate Molecules, Total Energy: -50504.94475 -Cycle: 98000, 21 Adsorbate Molecules, Total Energy: -52243.89105 -Cycle: 98050, 19 Adsorbate Molecules, Total Energy: -48667.68806 -Cycle: 98100, 18 Adsorbate Molecules, Total Energy: -43852.59212 -Cycle: 98150, 20 Adsorbate Molecules, Total Energy: -48456.42647 -Cycle: 98200, 19 Adsorbate Molecules, Total Energy: -47719.77528 -Cycle: 98250, 17 Adsorbate Molecules, Total Energy: -43966.11646 -Cycle: 98300, 16 Adsorbate Molecules, Total Energy: -41039.23170 -Cycle: 98350, 16 Adsorbate Molecules, Total Energy: -41236.77280 -Cycle: 98400, 17 Adsorbate Molecules, Total Energy: -42835.41885 -Cycle: 98450, 19 Adsorbate Molecules, Total Energy: -47289.54700 -Cycle: 98500, 15 Adsorbate Molecules, Total Energy: -37553.46697 -Cycle: 98550, 19 Adsorbate Molecules, Total Energy: -45662.43462 -Cycle: 98600, 19 Adsorbate Molecules, Total Energy: -46647.36750 -Cycle: 98650, 21 Adsorbate Molecules, Total Energy: -52554.02961 -Cycle: 98700, 21 Adsorbate Molecules, Total Energy: -52572.06629 -Cycle: 98750, 22 Adsorbate Molecules, Total Energy: -54586.04026 -Cycle: 98800, 23 Adsorbate Molecules, Total Energy: -57271.88528 -Cycle: 98850, 25 Adsorbate Molecules, Total Energy: -61514.40523 -Cycle: 98900, 25 Adsorbate Molecules, Total Energy: -62985.77827 -Cycle: 98950, 25 Adsorbate Molecules, Total Energy: -62593.83370 -Cycle: 99000, 22 Adsorbate Molecules, Total Energy: -56960.48790 -Cycle: 99050, 24 Adsorbate Molecules, Total Energy: -61136.33370 -Cycle: 99100, 25 Adsorbate Molecules, Total Energy: -61884.63655 -Cycle: 99150, 22 Adsorbate Molecules, Total Energy: -54453.28360 -Cycle: 99200, 21 Adsorbate Molecules, Total Energy: -52785.26125 -Cycle: 99250, 20 Adsorbate Molecules, Total Energy: -50244.44490 -Cycle: 99300, 19 Adsorbate Molecules, Total Energy: -47444.69861 -Cycle: 99350, 18 Adsorbate Molecules, Total Energy: -45683.49252 -Cycle: 99400, 15 Adsorbate Molecules, Total Energy: -37883.26078 -Cycle: 99450, 15 Adsorbate Molecules, Total Energy: -38377.12287 -Cycle: 99500, 19 Adsorbate Molecules, Total Energy: -45754.14749 -Cycle: 99550, 17 Adsorbate Molecules, Total Energy: -39840.16080 -Cycle: 99600, 17 Adsorbate Molecules, Total Energy: -41206.13803 -Cycle: 99650, 20 Adsorbate Molecules, Total Energy: -47999.47783 -Cycle: 99700, 17 Adsorbate Molecules, Total Energy: -43380.10302 -Cycle: 99750, 17 Adsorbate Molecules, Total Energy: -44194.40815 -Cycle: 99800, 16 Adsorbate Molecules, Total Energy: -40777.55643 -Cycle: 99850, 19 Adsorbate Molecules, Total Energy: -48322.50918 -Cycle: 99900, 19 Adsorbate Molecules, Total Energy: -47442.12792 -Cycle: 99950, 19 Adsorbate Molecules, Total Energy: -46930.57737 -=====================TRANSLATION MOVES===================== -Translation Performed: 24993 -Translation Accepted: 10995 -Max Translation: 0.7313392408, 0.7268464465, 0.4888379312 -=========================================================== -=====================ROTATION MOVES======================== -Rotation Performed: 24882 -Rotation Accepted: 12388 -Max Rotation: 0.7077520128, 0.7077520128, 0.7077520128 -=========================================================== -=====================SWAP MOVES===================== -Insertion Performed: 12551 -Insertion Accepted: 3900 -Deletion Performed: 12419 -Deletion Accepted: 3881 -Reinsertion Performed: 25155 -Reinsertion Accepted: 4220 -============================================================== -running total: -47062.2028510800, DeltaVDW+Real: -37386.22610, DeltaEwald: -9675.97675 -=====================BLOCK AVERAGES (ENERGIES)================ -BLOCK [0], Blocksize: 20000, Average: -48854.47347, ErrorBar: 19497.83127 -BLOCK [1], Blocksize: 20000, Average: -51593.87655, ErrorBar: 21843.31302 -BLOCK [2], Blocksize: 20000, Average: -52589.28762, ErrorBar: 21530.03203 -BLOCK [3], Blocksize: 20000, Average: -53524.78126, ErrorBar: 19797.62009 -BLOCK [4], Blocksize: 20000, Average: -53265.91424, ErrorBar: 21980.40598 -Overall: Average: -51965.66663, ErrorBar: 3385.63272 -============================================================== -=====================BLOCK AVERAGES (# MOLECULES)============= -COMPONENT [0] (MOF) -BLOCK [0], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [1], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [2], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [3], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -BLOCK [4], Blocksize: 20000, Average: 1.00000, ErrorBar: 0.00000 -Overall: Average: 1.00000, ErrorBar: 0.00000 ----------------------------------------------------------- -COMPONENT [1] (CO2) -BLOCK [0], Blocksize: 20000, Average: 19.38405, ErrorBar: 7.75708 -BLOCK [1], Blocksize: 20000, Average: 20.46605, ErrorBar: 8.25335 -BLOCK [2], Blocksize: 20000, Average: 20.43125, ErrorBar: 8.03706 -BLOCK [3], Blocksize: 20000, Average: 20.95840, ErrorBar: 7.57276 -BLOCK [4], Blocksize: 20000, Average: 21.01120, ErrorBar: 8.27731 -Overall: Average: 20.45019, ErrorBar: 1.16971 ----------------------------------------------------------- -============================================================== -=====================Rosenbluth Summary===================== -There are 5 blocks -=====BLOCK 0===== -Widom Performed: 5037.0 -(Total) Averaged Rosenbluth Weight: 2031.6590284646 -(Total) Averaged Excess Mu: -2268.6820812145 -(Total) Converted to Fugacity: 901.6042598041 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 212.9284227628 -(Insertion) Averaged Excess Mu: -1596.8138277465 -(Insertion) Converted to Fugacity: 8602.6675573224 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 3936.8902361449 -(Deletion) Averaged Excess Mu: -2465.7278466667 -(Deletion) Converted to Fugacity: 465.2790209175 [Pascal], Temp: 298.00000 [K] -=====BLOCK 1===== -Widom Performed: 5002.0 -(Total) Averaged Rosenbluth Weight: 2776.9444739873 -(Total) Averaged Excess Mu: -2361.7628521420 -(Total) Converted to Fugacity: 659.6287580439 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 209.8072221740 -(Insertion) Averaged Excess Mu: -1592.4153465937 -(Insertion) Converted to Fugacity: 8730.6452826189 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 5335.8832834794 -(Deletion) Averaged Excess Mu: -2556.2961112669 -(Deletion) Converted to Fugacity: 343.2894494159 [Pascal], Temp: 298.00000 [K] -=====BLOCK 2===== -Widom Performed: 4936.0 -(Total) Averaged Rosenbluth Weight: 2670.0926496041 -(Total) Averaged Excess Mu: -2350.0754132090 -(Total) Converted to Fugacity: 686.0257956984 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 195.8176191557 -(Insertion) Averaged Excess Mu: -1571.8614028137 -(Insertion) Converted to Fugacity: 9354.3800728004 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 5168.5462634120 -(Deletion) Averaged Excess Mu: -2546.8054093911 -(Deletion) Converted to Fugacity: 354.4037996719 [Pascal], Temp: 298.00000 [K] -=====BLOCK 3===== -Widom Performed: 5025.0 -(Total) Averaged Rosenbluth Weight: 2404.8265644374 -(Total) Averaged Excess Mu: -2318.9087278944 -(Total) Converted to Fugacity: 761.6983534785 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 200.0599454754 -(Insertion) Averaged Excess Mu: -1578.2455345367 -(Insertion) Converted to Fugacity: 9156.0178634467 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 4580.8239867107 -(Deletion) Averaged Excess Mu: -2510.8499754928 -(Deletion) Converted to Fugacity: 399.8740051675 [Pascal], Temp: 298.00000 [K] -=====BLOCK 4===== -Widom Performed: 4970.0 -(Total) Averaged Rosenbluth Weight: 2878.4219374697 -(Total) Averaged Excess Mu: -2372.4533394930 -(Total) Converted to Fugacity: 636.3738445321 [Pascal], Temp: 298.00000 [K] -(Insertion) Averaged Rosenbluth Weight: 189.7545118844 -(Insertion) Averaged Excess Mu: -1562.4929591603 -(Insertion) Converted to Fugacity: 9653.2747302930 [Pascal], Temp: 298.00000 [K] -(Deletion) Averaged Rosenbluth Weight: 5601.9364094781 -(Deletion) Averaged Excess Mu: -2570.7893455497 -(Deletion) Converted to Fugacity: 326.9855815275 [Pascal], Temp: 298.00000 [K] -=========================AVERAGE======================== -Averaged Rosenbluth Weight: 2552.38893 +/- 608.94083 -Averaged Excess Chemical Potential: -2334.37648 +/- 74.84022 -Averaged Fugacity: 729.06620 +/- 192.04197 -Work took 52.359962 seconds +Number of Frameworks: 1 +Printing: Component: 0 [ MFI-2x2x2-P1.cif ], NumMol: 1, Molsize: 2304 +Printing: Component: 1 [ CO2 ], NumMol: 12, Molsize: 3 +Component 0, Molsize: 2304 +Component 1, Molsize: 3 +Work took 11.652918 seconds ====================================== CHECKING FINAL ENERGY FOR SYSTEM [0] ====================================== -CPU (one Thread) Total Energy: -37386.22610, VDW Energy: -36641.82093, Coulomb Energy: -744.40517 -GPU (one Thread) Total Energy: -37386.22610, VDW Energy: -36641.82093, Coulomb Energy: -744.40517 -Total ewaldE Fourier: 400421.4574129226, Framework Fourier: 409293.4653298093 -Component: 0, SelfAtomE: 100586536.82690 -Component: 1, SelfAtomE: 251103.80768 -Component: 0, Intra-Molecular ExclusionE: 115033008.45444 -Component: 1, Intra-Molecular ExclusionE: 250299.83885 -Framework Ewald: 14855765.0928648934 -HostEwald took 0.36594 sec -FINAL STATE of sim 0: -VDW + Real (CPU): -37386.22610 (0.00757 secs) -VDW + Real (1 thread GPU): -37386.22610 (0.46377 secs) -VDW + Real (Parallel GPU): -37386.22610 (0.00015 secs) -Ewald (CPU): -9675.97675 (0.36594 secs), Ewald (Parallel GPU): -9675.97674 (0.00159 secs) +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: -24209.87362; Real: -1100.70173 +Guest-Guest VDW: -37.56669; Real: -9.01126 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 504.24328, Host-Host Fourier: 409293.46532, Framework-Guest Fourier: -5068.78177 +Component: 0, SelfAtomE: 100586536.82400 +Component: 1, SelfAtomE: 158591.87853 +Component: 0, Intra-Molecular ExclusionE: 115033008.45111 +Component: 1, Intra-Molecular ExclusionE: 158084.10874 +HostEwald took 0.21201 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.14946 -1.52747, GPU: 0.14946 -1.52747 +Wave Vector 5, CPU: 0.27095 -2.04059, GPU: 0.27095 -2.04059 +Wave Vector 6, CPU: 0.61415 1.40692, GPU: 0.61415 1.40692 +Wave Vector 7, CPU: -1.08578 1.87485, GPU: -1.08578 1.87485 +Wave Vector 8, CPU: 0.12900 -0.83646, GPU: 0.12900 -0.83646 +Wave Vector 9, CPU: -0.73678 -2.27251, GPU: -0.73678 -2.27251 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: -0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: -0.00000 imag: -0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: -0.00000 +Component 1, Nblock: 1, Nthread: 128 +GPU Ewald: 404221.15704 +Ewald Summation (total energy) on the CPU took 0.21201 secs +Ewald Summation (total energy) on the GPU took 0.00068 secs +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== ====================================== ======================== ENERGY SUMMARY (Simulation 0) ========================= -Initial VDW + Real (Before Creating Molecule): 0.00000 -Initial VDW + Real (After Creating Molecule): 0.00000 -Initial Ewald (Before Creating Molecule): -0.00000 -Initial Ewald (After Creating Molecule): -0.00000 -Running Energy (VDW + Real): -37386.22610 -Running Ewald: -9675.97675 -Running Energy (VDW + Real + Ewald): -47062.20285 -Final VDW + Real Energy (GPU): -37386.22610 -Final Ewald Energy (GPU): -9675.97675 -CPU VDW + Real Difference: -37386.22610 -CPU Ewald Difference: -9675.97675 -Final Total Energy (Running Energy from Simulation, GPU): -47062.20285 (-56602.85426 [K]) -Final Total Energy (Recalculated by Energy Check , CPU): -47062.20285 (-56602.85426 [K]) -Drift in Energy: 0.00000 + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 14855765.09240 (17867389.44443 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 14855765.09240 (17867389.44443 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 14855765.09240 (17867389.44443 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 14855765.09240 (17867389.44443 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -24209.87362 (-29117.80293 [K]) +VDW [Guest-Guest]: -37.56669 (-45.18237 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -1100.70173 (-1323.84070 [K]) +Real Coulomb [Guest-Guest]: -9.01126 (-10.83806 [K]) +Ewald [Host-Host]: 14855765.09240 (17867389.44443 [K]) +Ewald [Host-Guest]: -5068.78177 (-6096.34693 [K]) +Ewald [Guest-Guest]: -3.52651 (-4.24141 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 14825335.63082 (17830791.19202 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -24209.87362 (-29117.80293 [K]) +VDW [Guest-Guest]: -37.56669 (-45.18237 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -1100.70173 (-1323.84070 [K]) +Real Coulomb [Guest-Guest]: -9.01126 (-10.83806 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -5068.78177 (-6096.34693 [K]) +Ewald [Guest-Guest]: -3.52651 (-4.24141 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -30429.46158 (-36598.25241 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: -24209.87362 (-29117.80293 [K]) +VDW [Guest-Guest]: -37.56669 (-45.18237 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: -1100.70173 (-1323.84070 [K]) +Real Coulomb [Guest-Guest]: -9.01126 (-10.83806 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -5068.78177 (-6096.34693 [K]) +Ewald [Guest-Guest]: -3.52651 (-4.24141 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: -30429.46158 (-36598.25241 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: -0.00000 (-0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: -0.00000 (-0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== ================================================================================ -Random Numbers Regenerated 4 times, offset: 202287, randomsize: 1000000 +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 4 times, offset: 53425, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 System 0 -Printing: Component: 0 (MOF), NumMol: 1, Molsize: 2304 -Printing: Component: 1 (CO2), NumMol: 19, Molsize: 3 +PseudoAtom Type: C[0], #: 0 +PseudoAtom Type: H[1], #: 0 +PseudoAtom Type: N[2], #: 0 +PseudoAtom Type: P[3], #: 0 +PseudoAtom Type: Ni[4], #: 0 +PseudoAtom Type: Ht[5], #: 0 +PseudoAtom Type: OT[6], #: 0 +PseudoAtom Type: Op[7], #: 0 +PseudoAtom Type: Ow[8], #: 0 +PseudoAtom Type: Hw[9], #: 0 +PseudoAtom Type: Lw[10], #: 0 +PseudoAtom Type: Zr[11], #: 0 +PseudoAtom Type: Cl[12], #: 0 +PseudoAtom Type: O[13], #: 1536 +PseudoAtom Type: Si[14], #: 768 +PseudoAtom Type: CH4[15], #: 0 +PseudoAtom Type: C_co2[16], #: 12 +PseudoAtom Type: O_co2[17], #: 24 +Total Program Size: 5587 MB +Resident Set Size: 125 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 77 MB diff --git a/Examples/MPS/2/simulation.input b/Examples/MPS/2/simulation.input index 034779e..5a9a22f 100644 --- a/Examples/MPS/2/simulation.input +++ b/Examples/MPS/2/simulation.input @@ -1,9 +1,6 @@ -UseGPUReduction no -Useflag yes - -NumberOfInitializationCycles 0 +NumberOfInitializationCycles 100000 NumberOfEquilibrationCycles 0 -NumberOfProductionCycles 100000 +NumberOfProductionCycles 0 UseMaxStep yes MaxStepPerCycle 1 @@ -11,16 +8,16 @@ MaxStepPerCycle 1 UseChargesFromCIFFile yes RestartFile no -RandomSeed 2 +RandomSeed 0 + +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 -Widom_Trials 10 -Widom_Orientation 10 NumberOfBlocks 1 AdsorbateAllocateSpace 10240 NumberOfSimulations 1 SingleSimulation yes -DifferentFrameworks yes InputFileType cif FrameworkName MFI-2x2x2-P1 UnitCells 0 1 1 1 @@ -41,8 +38,4 @@ Component 0 MoleculeName CO2 RotationProbability 1.0 ReinsertionProbability 1.0 SwapProbability 1.0 - RunTMMC no - UseBiasOnMacrostate yes - TMMCMin 0 - TMMCMax 420 CreateNumberOfMolecules 0 diff --git a/Examples/MPS/mps_run b/Examples/MPS/mps_run old mode 100644 new mode 100755 index 9d61ead..73a3d6f --- a/Examples/MPS/mps_run +++ b/Examples/MPS/mps_run @@ -1,5 +1,5 @@ #!/bin/bash -runs=24 +runs=3 currentdir=$(pwd) ./start_as_root.sh @@ -12,7 +12,7 @@ for ((i = 0; i < $runs; i++)); do sed -i 's/xxx/'$i'/g' simulation.input #sed -i 's/aaa/'$i'/g' simulation.input #sed -i 's/bbb/'$nexti'/g' simulation.input - ../../../nvc_main.x > result & + ../../../src_clean/nvc_main.x > result & cd ../ done diff --git a/Examples/MPS/simulation.input b/Examples/MPS/simulation.input index 1e69fbd..5a9a22f 100644 --- a/Examples/MPS/simulation.input +++ b/Examples/MPS/simulation.input @@ -1,9 +1,6 @@ -UseGPUReduction no -Useflag yes - -NumberOfInitializationCycles 0 +NumberOfInitializationCycles 100000 NumberOfEquilibrationCycles 0 -NumberOfProductionCycles 100000 +NumberOfProductionCycles 0 UseMaxStep yes MaxStepPerCycle 1 @@ -13,14 +10,14 @@ UseChargesFromCIFFile yes RestartFile no RandomSeed 0 -Widom_Trials 10 -Widom_Orientation 10 +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 + NumberOfBlocks 1 AdsorbateAllocateSpace 10240 NumberOfSimulations 1 SingleSimulation yes -DifferentFrameworks yes InputFileType cif FrameworkName MFI-2x2x2-P1 UnitCells 0 1 1 1 @@ -41,8 +38,4 @@ Component 0 MoleculeName CO2 RotationProbability 1.0 ReinsertionProbability 1.0 SwapProbability 1.0 - RunTMMC no - UseBiasOnMacrostate yes - TMMCMin 0 - TMMCMax 420 CreateNumberOfMolecules 0 diff --git a/Examples/MPS/start_as_root.sh b/Examples/MPS/start_as_root.sh old mode 100644 new mode 100755 diff --git a/Examples/MPS/stop_as_root.sh b/Examples/MPS/stop_as_root.sh old mode 100644 new mode 100755