element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B4CD2_mC36_12_2i_2j_g_j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2251', '1.2903187', '0.96869339', '149.7438', '0.78832514', '0.36112829', '0.6423501', '0.10453409', '0.53958345', '0.56409415', '0.23170455', '0.1584382', '0.3044708', '0.34347509', '0.86405912', '0.46034291', '0.89260768', '0.68270919'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0.28122181 0. 0.92009352] [0.43504936 0. 0.33051527] [0.09434405 0.73170455 0.0302499 ] [0.05958832 0.84347509 0.25511752] [0. 0.78832514 0. ] [0.72236628 0.39260768 0.76202337]] spacegroup = 12 cell = [[9.7547, 0, 0], [0, 10.613, 0], [-2.5419056847406, 0, 3.3850698264413]] ========================================= Step Time Energy fmax BFGS: 0 15:56:33 -160.051745 16.8096 BFGS: 1 15:56:33 -162.004997 6.4555 BFGS: 2 15:56:34 -163.978695 4.7900 BFGS: 3 15:56:34 -165.694881 2.9773 BFGS: 4 15:56:34 -167.260691 3.8706 BFGS: 5 15:56:35 -167.998771 4.8455 BFGS: 6 15:56:35 -168.255534 6.8908 BFGS: 7 15:56:36 -169.283138 3.8670 BFGS: 8 15:56:37 -169.912165 4.6193 BFGS: 9 15:56:37 -170.374581 5.5070 BFGS: 10 15:56:38 -170.799470 1.8999 BFGS: 11 15:56:38 -171.078966 1.7226 BFGS: 12 15:56:39 -171.294274 3.1949 BFGS: 13 15:56:40 -171.505702 1.7091 BFGS: 14 15:56:40 -171.657155 1.6659 BFGS: 15 15:56:41 -171.788778 1.1625 BFGS: 16 15:56:41 -171.901548 0.9012 BFGS: 17 15:56:42 -172.003720 0.7405 BFGS: 18 15:56:42 -172.100768 0.5512 BFGS: 19 15:56:43 -172.184360 0.6151 BFGS: 20 15:56:43 -172.262778 0.6323 BFGS: 21 15:56:44 -172.337707 0.6911 BFGS: 22 15:56:44 -172.411469 0.6607 BFGS: 23 15:56:45 -172.489994 0.6816 BFGS: 24 15:56:45 -172.590725 0.9950 BFGS: 25 15:56:46 -172.680258 0.9776 BFGS: 26 15:56:47 -172.777704 1.0062 BFGS: 27 15:56:47 -172.861680 0.9225 BFGS: 28 15:56:47 -172.928175 0.7431 BFGS: 29 15:56:48 -172.984411 0.6001 BFGS: 30 15:56:48 -173.036492 0.5408 BFGS: 31 15:56:49 -173.078030 0.4458 BFGS: 32 15:56:49 -173.127894 0.6460 BFGS: 33 15:56:50 -173.165157 0.8983 BFGS: 34 15:56:50 -173.203701 0.8614 BFGS: 35 15:56:51 -173.232462 0.4219 BFGS: 36 15:56:52 -173.260232 1.0403 BFGS: 37 15:56:52 -173.306429 0.8148 BFGS: 38 15:56:53 -173.347512 1.0902 BFGS: 39 15:56:54 -173.388916 1.1936 BFGS: 40 15:56:55 -173.427659 1.2170 BFGS: 41 15:56:55 -173.465529 1.1991 BFGS: 42 15:56:56 -173.496410 1.1632 BFGS: 43 15:56:56 -173.526505 1.0985 BFGS: 44 15:56:57 -173.560435 1.0418 BFGS: 45 15:56:58 -173.593995 0.9853 BFGS: 46 15:56:58 -173.625616 0.9246 BFGS: 47 15:56:59 -173.656391 0.8658 BFGS: 48 15:57:00 -173.685762 0.8068 BFGS: 49 15:57:00 -173.714181 0.7503 BFGS: 50 15:57:01 -173.741422 0.6951 BFGS: 51 15:57:02 -173.767727 0.6425 BFGS: 52 15:57:02 -173.792993 0.5916 BFGS: 53 15:57:03 -173.822054 1.0053 BFGS: 54 15:57:03 -173.845320 0.4965 BFGS: 55 15:57:04 -173.867679 0.4503 BFGS: 56 15:57:04 -173.889258 0.4074 BFGS: 57 15:57:05 -173.909988 0.3665 BFGS: 58 15:57:06 -173.930016 0.3282 BFGS: 59 15:57:06 -173.949248 0.2925 BFGS: 60 15:57:07 -173.967829 0.2939 BFGS: 61 15:57:08 -173.985701 0.2957 BFGS: 62 15:57:08 -174.002996 0.2991 BFGS: 63 15:57:09 -174.019601 0.3033 BFGS: 64 15:57:09 -174.043279 0.3082 BFGS: 65 15:57:10 -174.064057 0.3136 BFGS: 66 15:57:11 -174.078800 0.3195 BFGS: 67 15:57:11 -174.093188 0.9396 BFGS: 68 15:57:12 -174.112665 0.3492 BFGS: 69 15:57:13 -174.125933 0.3413 BFGS: 70 15:57:13 -174.143621 0.3578 BFGS: 71 15:57:14 -174.158523 0.3626 BFGS: 72 15:57:15 -174.170740 0.9294 BFGS: 73 15:57:15 -174.183327 0.3899 BFGS: 74 15:57:16 -174.195259 0.3979 BFGS: 75 15:57:17 -174.206838 0.4054 BFGS: 76 15:57:17 -174.218898 0.4204 BFGS: 77 15:57:18 -174.230041 0.4180 BFGS: 78 15:57:19 -174.242059 0.9148 BFGS: 79 15:57:19 -174.253752 0.4358 BFGS: 80 15:57:20 -174.265974 0.9099 BFGS: 81 15:57:20 -174.278481 0.4530 BFGS: 82 15:57:21 -174.291417 0.9081 BFGS: 83 15:57:22 -174.304969 0.4641 BFGS: 84 15:57:22 -174.321380 0.9055 BFGS: 85 15:57:23 -174.346937 0.9064 BFGS: 86 15:57:24 -174.366090 0.9084 BFGS: 87 15:57:24 -174.386648 0.9098 BFGS: 88 15:57:25 -174.408086 0.9087 BFGS: 89 15:57:25 -174.438051 0.9084 BFGS: 90 15:57:26 -174.460799 0.9085 BFGS: 91 15:57:27 -174.484359 0.9084 BFGS: 92 15:57:28 -174.508220 0.4267 BFGS: 93 15:57:29 -174.532381 0.9140 BFGS: 94 15:57:29 -174.556465 0.9124 BFGS: 95 15:57:30 -174.580371 0.9175 BFGS: 96 15:57:31 -174.600494 0.3181 BFGS: 97 15:57:31 -174.634522 0.9335 BFGS: 98 15:57:32 -174.648426 0.2183 BFGS: 99 15:57:32 -174.658235 0.2752 BFGS: 100 15:57:33 -174.673042 0.2172 BFGS: 101 15:57:34 -174.685843 0.3200 BFGS: 102 15:57:34 -174.699548 0.3589 BFGS: 103 15:57:35 -174.707811 0.2735 BFGS: 104 15:57:36 -174.719673 0.1980 BFGS: 105 15:57:36 -174.736412 0.3708 BFGS: 106 15:57:37 -174.751360 0.5266 BFGS: 107 15:57:38 -174.773530 0.5650 BFGS: 108 15:57:39 -174.784333 0.4881 BFGS: 109 15:57:40 -174.793238 0.3358 BFGS: 110 15:57:40 -174.800547 0.2914 BFGS: 111 15:57:41 -174.804852 0.3014 BFGS: 112 15:57:42 -174.806837 0.3131 BFGS: 113 15:57:42 -174.810445 0.3226 BFGS: 114 15:57:43 -174.817681 0.3264 BFGS: 115 15:57:43 -174.823730 0.7590 BFGS: 116 15:57:44 -174.828906 0.3265 BFGS: 117 15:57:45 -174.833175 0.7628 BFGS: 118 15:57:45 -174.837109 0.7813 BFGS: 119 15:57:46 -174.841119 0.7819 BFGS: 120 15:57:46 -174.849782 0.7883 BFGS: 121 15:57:47 -174.855350 0.7716 BFGS: 122 15:57:47 -174.857456 0.2596 BFGS: 123 15:57:48 -174.861194 0.7543 BFGS: 124 15:57:49 -174.858176 0.2716 BFGS: 125 15:57:49 -174.869202 0.2770 BFGS: 126 15:57:50 -174.870898 0.2718 BFGS: 127 15:57:51 -174.871691 0.2643 BFGS: 128 15:57:51 -174.872101 0.2648 BFGS: 129 15:57:52 -174.872346 0.7728 BFGS: 130 15:57:52 -174.872586 0.2721 BFGS: 131 15:57:53 -174.872839 0.2710 BFGS: 132 15:57:53 -174.873430 0.7669 BFGS: 133 15:57:54 -174.874197 0.7681 BFGS: 134 15:57:54 -174.865347 0.7669 BFGS: 135 15:57:55 -174.867559 0.2986 BFGS: 136 15:57:56 -174.869088 0.3066 BFGS: 137 15:57:57 -174.872755 0.3065 BFGS: 138 15:57:57 -174.871898 0.3033 BFGS: 139 15:57:58 -174.877153 0.2986 BFGS: 140 15:57:59 -174.878780 0.2963 BFGS: 141 15:57:59 -174.880606 0.2980 BFGS: 142 15:58:00 -174.884335 0.2999 BFGS: 143 15:58:01 -174.892137 0.3011 BFGS: 144 15:58:01 -174.894767 0.3010 BFGS: 145 15:58:02 -174.897438 0.3007 BFGS: 146 15:58:02 -174.900008 0.2999 BFGS: 147 15:58:03 -174.902474 0.2992 BFGS: 148 15:58:04 -174.904771 0.2984 BFGS: 149 15:58:04 -174.906845 0.2975 BFGS: 150 15:58:05 -174.908655 0.2967 BFGS: 151 15:58:06 -174.910173 0.2958 BFGS: 152 15:58:07 -174.911375 0.2949 BFGS: 153 15:58:07 -174.912241 0.2940 BFGS: 154 15:58:08 -174.912754 0.2929 BFGS: 155 15:58:09 -174.912890 0.2921 BFGS: 156 15:58:09 -174.912928 0.2918 BFGS: 157 15:58:10 -174.912986 0.2913 BFGS: 158 15:58:11 -174.913003 0.2909 BFGS: 159 15:58:11 -174.913016 0.2906 BFGS: 160 15:58:12 -174.913025 0.2901 BFGS: 161 15:58:12 -174.913035 0.2895 BFGS: 162 15:58:13 -174.912935 0.7172 BFGS: 163 15:58:13 -174.913055 0.2894 BFGS: 164 15:58:14 -174.913071 0.2893 BFGS: 165 15:58:15 -174.912866 0.7181 BFGS: 166 15:58:16 -174.913058 0.7172 BFGS: 167 15:58:16 -174.912271 0.2949 BFGS: 168 15:58:17 -174.912826 0.2916 BFGS: 169 15:58:18 -174.912694 0.7187 BFGS: 170 15:58:19 -174.913017 0.2898 BFGS: 171 15:58:19 -174.913095 0.2890 BFGS: 172 15:58:20 -174.911574 0.7233 BFGS: 173 15:58:20 -174.912833 0.7183 BFGS: 174 15:58:21 -174.912031 0.2987 BFGS: 175 15:58:22 -174.912632 0.2935 BFGS: 176 15:58:22 -174.911858 0.7222 BFGS: 177 15:58:23 -174.912982 0.2900 BFGS: 178 15:58:23 -174.913060 0.7172 BFGS: 179 15:58:24 -174.913037 0.2896 BFGS: 180 15:58:25 -174.913073 0.2892 BFGS: 181 15:58:26 -174.908608 0.7374 BFGS: 182 15:58:27 -174.912088 0.7216 BFGS: 183 15:58:27 -174.911487 0.3043 BFGS: 184 15:58:28 -174.912312 0.2962 BFGS: 185 15:58:29 -174.910360 0.7289 BFGS: 186 15:58:29 -174.912964 0.2898 BFGS: 187 15:58:30 -174.912638 0.7191 BFGS: 188 15:58:31 -174.913083 0.2889 BFGS: 189 15:58:32 -174.913058 0.7173 BFGS: 190 15:58:32 -174.913107 0.2888 BFGS: 191 15:58:33 -174.913124 0.2888 BFGS: 192 15:58:34 -174.906377 0.7601 BFGS: 193 15:58:34 -174.911225 0.7257 BFGS: 194 15:58:35 -174.911002 0.3065 BFGS: 195 15:58:36 -174.912024 0.2981 BFGS: 196 15:58:36 -174.909038 0.7380 BFGS: 197 15:58:38 -174.912957 0.2897 BFGS: 198 15:58:38 -174.912176 0.7212 BFGS: 199 15:58:39 -174.913096 0.7171 BFGS: 200 15:58:40 -174.910101 0.3192 BFGS: 201 15:58:40 -174.911186 0.3076 BFGS: 202 15:58:42 -174.910919 0.7264 BFGS: 203 15:58:43 -174.912182 0.2976 BFGS: 204 15:58:43 -174.912810 0.2913 BFGS: 205 15:58:44 -174.907405 0.7438 BFGS: 206 15:58:45 -174.911921 0.7223 BFGS: 207 15:58:47 -174.910720 0.3140 BFGS: 208 15:58:47 -174.911747 0.3022 BFGS: 209 15:58:48 -174.909805 0.7316 BFGS: 210 15:58:49 -174.912689 0.2924 BFGS: 211 15:58:49 -174.912782 0.7184 BFGS: 212 15:58:50 -174.912883 0.2906 BFGS: 213 15:58:51 -174.913012 0.2894 BFGS: 214 15:58:51 -174.907082 0.7472 BFGS: 215 15:58:52 -174.911541 0.7241 BFGS: 216 15:58:54 -174.910979 0.3096 BFGS: 217 15:58:54 -174.911963 0.2997 BFGS: 218 15:58:55 -174.909486 0.7336 BFGS: 219 15:58:56 -174.912869 0.2906 BFGS: 220 15:58:57 -174.912428 0.7200 BFGS: 221 15:58:57 -174.913055 0.2889 BFGS: 222 15:58:58 -174.913035 0.7174 BFGS: 223 15:58:58 -174.913095 0.2887 BFGS: 224 15:58:59 -174.913122 0.2885 BFGS: 225 15:58:59 -174.907281 0.7547 BFGS: 226 15:59:00 -174.911478 0.7248 BFGS: 227 15:59:01 -174.911235 0.3044 BFGS: 228 15:59:02 -174.912147 0.2968 BFGS: 229 15:59:02 -174.909563 0.7362 BFGS: 230 15:59:03 -174.912978 0.2897 BFGS: 231 15:59:03 -174.912301 0.7207 BFGS: 232 15:59:04 -174.913108 0.7170 BFGS: 233 15:59:05 -174.910434 0.3126 BFGS: 234 15:59:06 -174.911397 0.3044 BFGS: 235 15:59:06 -174.911191 0.7260 BFGS: 236 15:59:07 -174.912285 0.2965 BFGS: 237 15:59:07 -174.912849 0.2913 BFGS: 238 15:59:08 -174.908068 0.7422 BFGS: 239 15:59:08 -174.912055 0.7218 BFGS: 240 15:59:09 -174.910985 0.3091 BFGS: 241 15:59:09 -174.911902 0.3003 BFGS: 242 15:59:10 -174.910177 0.7306 BFGS: 243 15:59:10 -174.912750 0.2921 BFGS: 244 15:59:11 -174.912804 0.7184 BFGS: 245 15:59:11 -174.912925 0.2904 BFGS: 246 15:59:12 -174.913043 0.2893 BFGS: 247 15:59:13 -174.907747 0.7435 BFGS: 248 15:59:13 -174.911682 0.7236 BFGS: 249 15:59:14 -174.911222 0.3070 BFGS: 250 15:59:15 -174.912109 0.2983 BFGS: 251 15:59:15 -174.909846 0.7322 BFGS: 252 15:59:16 -174.912929 0.2902 BFGS: 253 15:59:16 -174.912448 0.7200 BFGS: 254 15:59:17 -174.913098 0.2886 BFGS: 255 15:59:17 -174.912987 0.7176 BFGS: 256 15:59:18 -174.913135 0.2884 BFGS: 257 15:59:18 -174.913102 0.7171 BFGS: 258 15:59:19 -174.913139 0.7169 BFGS: 259 15:59:20 -174.910309 0.3303 BFGS: 260 15:59:21 -174.911340 0.3117 BFGS: 261 15:59:22 -174.911163 0.7255 BFGS: 262 15:59:22 -174.912271 0.2979 BFGS: 263 15:59:23 -174.912847 0.2908 BFGS: 264 15:59:24 -174.907951 0.7395 BFGS: 265 15:59:25 -174.912026 0.7220 BFGS: 266 15:59:26 -174.910916 0.3169 BFGS: 267 15:59:27 -174.911876 0.3025 BFGS: 268 15:59:27 -174.910085 0.7302 BFGS: 269 15:59:28 -174.912751 0.2919 BFGS: 270 15:59:28 -174.912789 0.7186 BFGS: 271 15:59:29 -174.912929 0.2900 BFGS: 272 15:59:30 -174.913049 0.2887 BFGS: 273 15:59:30 -174.907564 0.7425 BFGS: 274 15:59:31 -174.911630 0.7237 BFGS: 275 15:59:31 -174.911166 0.3089 BFGS: 276 15:59:32 -174.912081 0.2989 BFGS: 277 15:59:33 -174.909731 0.7321 BFGS: 278 15:59:34 -174.912926 0.2901 BFGS: 279 15:59:35 -174.912433 0.7201 BFGS: 280 15:59:36 -174.913100 0.2884 BFGS: 281 15:59:37 -174.912993 0.7176 BFGS: 282 15:59:37 -174.913137 0.2881 BFGS: 283 15:59:38 -174.913113 0.7171 BFGS: 284 15:59:38 -174.913145 0.2882 BFGS: 285 15:59:38 -174.913139 0.7170 BFGS: 286 15:59:39 -174.913147 0.7168 BFGS: 287 15:59:40 -174.907906 0.5858 BFGS: 288 15:59:41 -174.910811 0.3866 BFGS: 289 15:59:42 -174.909429 0.7561 BFGS: 290 15:59:42 -174.912398 0.3013 BFGS: 291 15:59:43 -174.913060 0.2882 BFGS: 292 15:59:43 -174.904313 0.8106 BFGS: 293 15:59:44 -174.911169 0.7324 BFGS: 294 15:59:45 -174.909842 0.4217 BFGS: 295 15:59:46 -174.911636 0.3233 BFGS: 296 15:59:47 -174.907889 0.7622 BFGS: 297 15:59:48 -174.912858 0.2901 BFGS: 298 15:59:49 -174.912235 0.7242 BFGS: 299 15:59:50 -174.913057 0.2880 BFGS: 300 15:59:50 -174.913028 0.7185 BFGS: 301 15:59:52 -174.913100 0.2875 BFGS: 302 15:59:52 -174.913129 0.2872 BFGS: 303 15:59:53 -174.905026 0.7861 BFGS: 304 15:59:54 -174.911042 0.7271 BFGS: 305 15:59:55 -174.910479 0.3237 BFGS: 306 15:59:55 -174.911780 0.3038 BFGS: 307 15:59:56 -174.908308 0.7510 BFGS: 308 15:59:57 -174.912880 0.2898 BFGS: 309 15:59:57 -174.912210 0.7212 BFGS: 310 15:59:58 -174.913097 0.2880 BFGS: 311 15:59:59 -174.912950 0.7178 BFGS: 312 16:00:00 -174.913142 0.2877 BFGS: 313 16:00:01 -174.913105 0.7172 BFGS: 314 16:00:01 -174.913153 0.2871 BFGS: 315 16:00:02 -174.913139 0.7170 BFGS: 316 16:00:02 -174.913149 0.7170 BFGS: 317 16:00:03 -174.907087 0.5999 BFGS: 318 16:00:04 -174.910307 0.4029 BFGS: 319 16:00:05 -174.908847 0.7541 BFGS: 320 16:00:05 -174.912193 0.3075 BFGS: 321 16:00:06 -174.913009 0.2885 BFGS: 322 16:00:07 -174.901449 0.8351 BFGS: 323 16:00:07 -174.910673 0.7355 BFGS: 324 16:00:08 -174.908539 0.4880 BFGS: 325 16:00:09 -174.911108 0.3426 BFGS: 326 16:00:09 -174.906178 0.7746 BFGS: 327 16:00:10 -174.912754 0.2916 BFGS: 328 16:00:11 -174.912039 0.7256 BFGS: 329 16:00:11 -174.913003 0.2886 BFGS: 330 16:00:12 -174.913087 0.7184 BFGS: 331 16:00:13 -174.913055 0.2881 BFGS: 332 16:00:14 -174.913090 0.2877 BFGS: 333 16:00:14 -174.902146 0.7736 BFGS: 334 16:00:15 -174.910255 0.7297 BFGS: 335 16:00:16 -174.909563 0.3207 BFGS: 336 16:00:16 -174.911209 0.3063 BFGS: 337 16:00:16 -174.906678 0.7479 BFGS: 338 16:00:17 -174.912677 0.2920 BFGS: 339 16:00:17 -174.912075 0.7217 BFGS: 340 16:00:18 -174.912969 0.2891 BFGS: 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0.2985 BFGS: 7171 16:57:18 -174.910585 0.7297 BFGS: 7172 16:57:19 -174.913015 0.2917 BFGS: 7173 16:57:20 -174.913231 0.7177 BFGS: 7174 16:57:20 -174.913141 0.2904 BFGS: 7175 16:57:21 -174.913229 0.2894 BFGS: 7176 16:57:21 -174.911344 0.7400 BFGS: 7177 16:57:22 -174.912293 0.7219 BFGS: 7178 16:57:22 -174.911648 0.3060 BFGS: 7179 16:57:23 -174.912340 0.2988 BFGS: 7180 16:57:23 -174.910673 0.7293 BFGS: 7181 16:57:24 -174.912981 0.2921 BFGS: 7182 16:57:24 -174.913311 0.7173 BFGS: 7183 16:57:25 -174.913108 0.2907 BFGS: 7184 16:57:25 -174.913196 0.2898 BFGS: 7185 16:57:26 -174.911428 0.7396 BFGS: 7186 16:57:26 -174.912371 0.7215 BFGS: 7187 16:57:27 -174.911614 0.3063 BFGS: 7188 16:57:27 -174.912308 0.2991 BFGS: 7189 16:57:28 -174.910749 0.7289 BFGS: 7190 16:57:29 -174.912952 0.2924 BFGS: 7191 16:57:29 -174.913380 0.2879 BFGS: 7192 16:57:30 -174.910950 0.7420 BFGS: 7193 16:57:31 -174.911927 0.7235 BFGS: 7194 16:57:31 -174.911806 0.3044 BFGS: 7195 16:57:32 -174.912487 0.2973 BFGS: 7196 16:57:32 -174.910313 0.7309 BFGS: 7197 16:57:33 -174.913119 0.2906 BFGS: 7198 16:57:34 -174.912981 0.7188 BFGS: 7199 16:57:34 -174.913243 0.2893 BFGS: 7200 16:57:34 -174.913329 0.2883 BFGS: 7201 16:57:35 -174.911083 0.7412 BFGS: 7202 16:57:35 -174.912050 0.7230 BFGS: 7203 16:57:36 -174.911753 0.3050 BFGS: 7204 16:57:36 -174.912438 0.2978 BFGS: 7205 16:57:37 -174.910435 0.7303 BFGS: 7206 16:57:37 -174.913073 0.2911 BFGS: 7207 16:57:37 -174.913093 0.7183 BFGS: 7208 16:57:38 -174.913197 0.2898 BFGS: 7209 16:57:38 -174.913285 0.2888 BFGS: 7210 16:57:38 -174.911200 0.7407 BFGS: 7211 16:57:39 -174.912158 0.7225 BFGS: 7212 16:57:39 -174.911706 0.3054 BFGS: 7213 16:57:40 -174.912394 0.2983 BFGS: 7214 16:57:40 -174.910541 0.7299 BFGS: 7215 16:57:40 -174.913032 0.2915 BFGS: 7216 16:57:41 -174.913190 0.7178 BFGS: 7217 16:57:41 -174.913158 0.2902 BFGS: 7218 16:57:42 -174.913246 0.2892 BFGS: 7219 16:57:42 -174.911302 0.7402 BFGS: 7220 16:57:42 -174.912253 0.7220 BFGS: 7221 16:57:43 -174.911665 0.3058 BFGS: 7222 16:57:43 -174.912356 0.2987 BFGS: 7223 16:57:44 -174.910634 0.7294 BFGS: 7224 16:57:44 -174.912997 0.2919 BFGS: 7225 16:57:45 -174.913275 0.7175 BFGS: 7226 16:57:45 -174.913123 0.2906 BFGS: 7227 16:57:45 -174.913211 0.2896 BFGS: 7228 16:57:46 -174.911391 0.7398 BFGS: 7229 16:57:47 -174.912336 0.7217 BFGS: 7230 16:57:47 -174.911629 0.3062 BFGS: 7231 16:57:47 -174.912322 0.2990 BFGS: 7232 16:57:48 -174.910715 0.7291 BFGS: 7233 16:57:48 -174.912965 0.2922 BFGS: 7234 16:57:49 -174.913350 0.7171 BFGS: 7235 16:57:49 -174.913092 0.2909 BFGS: 7236 16:57:50 -174.913181 0.2900 BFGS: 7237 16:57:51 -174.911469 0.7395 BFGS: 7238 16:57:51 -174.912408 0.7213 BFGS: 7239 16:57:51 -174.911598 0.3065 BFGS: 7240 16:57:52 -174.912293 0.2993 BFGS: 7241 16:57:52 -174.910786 0.7287 BFGS: 7242 16:57:53 -174.912938 0.2925 BFGS: 7243 16:57:53 -174.913366 0.2879 BFGS: 7244 16:57:54 -174.910986 0.7418 BFGS: 7245 16:57:54 -174.911960 0.7234 BFGS: 7246 16:57:55 -174.911792 0.3046 BFGS: 7247 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0.7219 BFGS: 7273 16:58:05 -174.911656 0.3059 BFGS: 7274 16:58:05 -174.912347 0.2988 BFGS: 7275 16:58:06 -174.910656 0.7293 BFGS: 7276 16:58:06 -174.912988 0.2920 BFGS: 7277 16:58:07 -174.913295 0.7174 BFGS: 7278 16:58:07 -174.913115 0.2907 BFGS: 7279 16:58:07 -174.913203 0.2897 BFGS: 7280 16:58:08 -174.911412 0.7397 BFGS: 7281 16:58:08 -174.912356 0.7216 BFGS: 7282 16:58:09 -174.911621 0.3062 BFGS: 7283 16:58:09 -174.912315 0.2991 BFGS: 7284 16:58:09 -174.910735 0.7290 BFGS: 7285 16:58:10 -174.912958 0.2923 BFGS: 7286 16:58:10 -174.913368 0.7171 BFGS: 7287 16:58:10 -174.913085 0.2910 BFGS: 7288 16:58:11 -174.913173 0.2900 BFGS: 7289 16:58:11 -174.911488 0.7394 BFGS: 7290 16:58:12 -174.912426 0.7213 BFGS: 7291 16:58:12 -174.911590 0.3065 BFGS: 7292 16:58:13 -174.912286 0.2994 BFGS: 7293 16:58:13 -174.910803 0.7287 BFGS: 7294 16:58:14 -174.912931 0.2926 BFGS: 7295 16:58:14 -174.913360 0.2880 BFGS: 7296 16:58:15 -174.911003 0.7417 BFGS: 7297 16:58:15 -174.911976 0.7233 BFGS: 7298 16:58:16 -174.911786 0.3046 BFGS: 7299 16:58:16 -174.912468 0.2975 BFGS: 7300 16:58:16 -174.910361 0.7307 BFGS: 7301 16:58:17 -174.913100 0.2908 BFGS: 7302 16:58:17 -174.913025 0.7186 BFGS: 7303 16:58:18 -174.913225 0.2895 BFGS: 7304 16:58:18 -174.913312 0.2885 BFGS: 7305 16:58:18 -174.911130 0.7410 BFGS: 7306 16:58:19 -174.912093 0.7228 BFGS: 7307 16:58:19 -174.911735 0.3052 BFGS: 7308 16:58:19 -174.912421 0.2980 BFGS: 7309 16:58:20 -174.910477 0.7302 BFGS: 7310 16:58:20 -174.913057 0.2913 BFGS: 7311 16:58:20 -174.913131 0.7181 BFGS: 7312 16:58:21 -174.913182 0.2899 BFGS: 7313 16:58:21 -174.913269 0.2890 BFGS: 7314 16:58:22 -174.911241 0.7405 BFGS: 7315 16:58:22 -174.912196 0.7223 BFGS: 7316 16:58:22 -174.911690 0.3056 BFGS: 7317 16:58:23 -174.912379 0.2984 BFGS: 7318 16:58:23 -174.910578 0.7297 BFGS: 7319 16:58:24 -174.913018 0.2917 BFGS: 7320 16:58:24 -174.913224 0.7177 BFGS: 7321 16:58:24 -174.913144 0.2903 BFGS: 7322 16:58:25 -174.913232 0.2894 BFGS: 7323 16:58:25 -174.911338 0.7400 BFGS: 7324 16:58:26 -174.912286 0.7219 BFGS: 7325 16:58:26 -174.911651 0.3060 BFGS: 7326 16:58:26 -174.912343 0.2988 BFGS: 7327 16:58:27 -174.910666 0.7293 BFGS: 7328 16:58:27 -174.912984 0.2920 BFGS: 7329 16:58:27 -174.913305 0.7173 BFGS: 7330 16:58:28 -174.913111 0.2907 BFGS: 7331 16:58:28 -174.913199 0.2898 BFGS: 7332 16:58:28 -174.911422 0.7397 BFGS: 7333 16:58:29 -174.912365 0.7215 BFGS: 7334 16:58:29 -174.911617 0.3063 BFGS: 7335 16:58:29 -174.912311 0.2991 BFGS: 7336 16:58:30 -174.910744 0.7289 BFGS: 7337 16:58:30 -174.912954 0.2924 BFGS: 7338 16:58:30 -174.913376 0.7170 BFGS: 7339 16:58:31 -174.913082 0.2910 BFGS: 7340 16:58:31 -174.913170 0.2901 BFGS: 7341 16:58:32 -174.911497 0.7393 BFGS: 7342 16:58:32 -174.912434 0.7212 BFGS: 7343 16:58:32 -174.911587 0.3066 BFGS: 7344 16:58:33 -174.912283 0.2994 BFGS: 7345 16:58:33 -174.910811 0.7286 BFGS: 7346 16:58:34 -174.912928 0.2927 BFGS: 7347 16:58:34 -174.913357 0.2881 BFGS: 7348 16:58:35 -174.911011 0.7417 BFGS: 7349 16:58:35 -174.911983 0.7233 BFGS: 7350 16:58:36 -174.911783 0.3047 BFGS: 7351 16:58:36 -174.912465 0.2975 BFGS: 7352 16:58:37 -174.910369 0.7307 BFGS: 7353 16:58:37 -174.913098 0.2908 BFGS: 7354 16:58:37 -174.913032 0.7185 BFGS: 7355 16:58:38 -174.913222 0.2895 BFGS: 7356 16:58:38 -174.913309 0.2886 BFGS: 7357 16:58:39 -174.911137 0.7410 BFGS: 7358 16:58:39 -174.912100 0.7227 BFGS: 7359 16:58:39 -174.911732 0.3052 BFGS: 7360 16:58:40 -174.912418 0.2980 BFGS: 7361 16:58:40 -174.910484 0.7301 BFGS: 7362 16:58:41 -174.913054 0.2913 BFGS: 7363 16:58:41 -174.913137 0.7181 BFGS: 7364 16:58:42 -174.913179 0.2900 BFGS: 7365 16:58:42 -174.913267 0.2890 BFGS: 7366 16:58:42 -174.911247 0.7405 BFGS: 7367 16:58:43 -174.912202 0.7223 BFGS: 7368 16:58:43 -174.911688 0.3056 BFGS: 7369 16:58:44 -174.912377 0.2984 BFGS: 7370 16:58:44 -174.910584 0.7297 BFGS: 7371 16:58:45 -174.913016 0.2917 BFGS: 7372 16:58:45 -174.913229 0.7177 BFGS: 7373 16:58:45 -174.913142 0.2904 BFGS: 7374 16:58:46 -174.913230 0.2894 BFGS: 7375 16:58:46 -174.911343 0.7400 BFGS: 7376 16:58:47 -174.912291 0.7219 BFGS: 7377 16:58:47 -174.911649 0.3060 BFGS: 7378 16:58:47 -174.912341 0.2988 BFGS: 7379 16:58:48 -174.910671 0.7293 BFGS: 7380 16:58:48 -174.912982 0.2921 BFGS: 7381 16:58:49 -174.913309 0.7173 BFGS: 7382 16:58:49 -174.913109 0.2907 BFGS: 7383 16:58:49 -174.913197 0.2898 BFGS: 7384 16:58:50 -174.911427 0.7396 BFGS: 7385 16:58:51 -174.912369 0.7215 BFGS: 7386 16:58:51 -174.911615 0.3063 BFGS: 7387 16:58:51 -174.912309 0.2991 BFGS: 7388 16:58:52 -174.910748 0.7289 BFGS: 7389 16:58:52 -174.912953 0.2924 BFGS: 7390 16:58:53 -174.913380 0.7171 BFGS: 7391 16:58:53 -174.913080 0.2910 BFGS: 7392 16:58:54 -174.913169 0.2901 BFGS: 7393 16:58:54 -174.911501 0.7393 BFGS: 7394 16:58:55 -174.912438 0.7212 BFGS: 7395 16:58:55 -174.911585 0.3066 BFGS: 7396 16:58:56 -174.912281 0.2994 BFGS: 7397 16:58:56 -174.910815 0.7286 BFGS: 7398 16:58:57 -174.912927 0.2927 BFGS: 7399 16:58:58 -174.913356 0.2881 BFGS: 7400 16:58:58 -174.911015 0.7417 BFGS: 7401 16:58:59 -174.911987 0.7232 BFGS: 7402 16:58:59 -174.911781 0.3047 BFGS: 7403 16:59:00 -174.912464 0.2976 BFGS: 7404 16:59:00 -174.910372 0.7307 BFGS: 7405 16:59:01 -174.913096 0.2909 BFGS: 7406 16:59:01 -174.913035 0.7185 BFGS: 7407 16:59:01 -174.913221 0.2895 BFGS: 7408 16:59:02 -174.913308 0.2886 BFGS: 7409 16:59:02 -174.911141 0.7410 BFGS: 7410 16:59:03 -174.912103 0.7227 BFGS: 7411 16:59:03 -174.911731 0.3052 BFGS: 7412 16:59:04 -174.912417 0.2980 BFGS: 7413 16:59:05 -174.910487 0.7301 BFGS: 7414 16:59:05 -174.913053 0.2913 BFGS: 7415 16:59:05 -174.913140 0.7181 BFGS: 7416 16:59:06 -174.913178 0.2900 BFGS: 7417 16:59:06 -174.913266 0.2890 BFGS: 7418 16:59:07 -174.911251 0.7405 BFGS: 7419 16:59:07 -174.912205 0.7223 BFGS: 7420 16:59:08 -174.911687 0.3056 BFGS: 7421 16:59:08 -174.912376 0.2985 BFGS: 7422 16:59:09 -174.910587 0.7297 BFGS: 7423 16:59:09 -174.913015 0.2917 BFGS: 7424 16:59:10 -174.913231 0.7177 BFGS: 7425 16:59:10 -174.913141 0.2904 BFGS: 7426 16:59:10 -174.913229 0.2894 BFGS: 7427 16:59:11 -174.911346 0.7400 BFGS: 7428 16:59:11 -174.912294 0.7219 BFGS: 7429 16:59:11 -174.911648 0.3060 BFGS: 7430 16:59:12 -174.912340 0.2988 BFGS: 7431 16:59:12 -174.910674 0.7293 BFGS: 7432 16:59:13 -174.912981 0.2921 BFGS: 7433 16:59:13 -174.913312 0.7173 BFGS: 7434 16:59:14 -174.913108 0.2907 BFGS: 7435 16:59:14 -174.913196 0.2898 BFGS: 7436 16:59:15 -174.911430 0.7396 BFGS: 7437 16:59:15 -174.912371 0.7215 BFGS: 7438 16:59:16 -174.911614 0.3063 BFGS: 7439 16:59:16 -174.912308 0.2991 BFGS: 7440 16:59:17 -174.910750 0.7289 BFGS: 7441 16:59:17 -174.912952 0.2924 BFGS: 7442 16:59:17 -174.913380 0.2878 BFGS: 7443 16:59:18 -174.910952 0.7420 BFGS: 7444 16:59:18 -174.911928 0.7235 BFGS: 7445 16:59:19 -174.911807 0.3044 BFGS: 7446 16:59:19 -174.912487 0.2973 BFGS: 7447 16:59:20 -174.910315 0.7309 BFGS: 7448 16:59:20 -174.913118 0.2906 BFGS: 7449 16:59:21 -174.912982 0.7188 BFGS: 7450 16:59:21 -174.913242 0.2893 BFGS: 7451 16:59:22 -174.913329 0.2883 BFGS: 7452 16:59:22 -174.911086 0.7412 BFGS: 7453 16:59:22 -174.912051 0.7230 BFGS: 7454 16:59:23 -174.911754 0.3050 BFGS: 7455 16:59:23 -174.912438 0.2978 BFGS: 7456 16:59:23 -174.910437 0.7303 BFGS: 7457 16:59:24 -174.913072 0.2911 BFGS: 7458 16:59:25 -174.913093 0.7183 BFGS: 7459 16:59:25 -174.913197 0.2898 BFGS: 7460 16:59:25 -174.913285 0.2888 BFGS: 7461 16:59:26 -174.911202 0.7407 BFGS: 7462 16:59:26 -174.912159 0.7225 BFGS: 7463 16:59:27 -174.911707 0.3054 BFGS: 7464 16:59:27 -174.912394 0.2983 BFGS: 7465 16:59:28 -174.910543 0.7299 BFGS: 7466 16:59:28 -174.913032 0.2915 BFGS: 7467 16:59:28 -174.913191 0.7178 BFGS: 7468 16:59:29 -174.913158 0.2902 BFGS: 7469 16:59:29 -174.913245 0.2892 BFGS: 7470 16:59:30 -174.911304 0.7402 BFGS: 7471 16:59:30 -174.912254 0.7220 BFGS: 7472 16:59:31 -174.911666 0.3058 BFGS: 7473 16:59:32 -174.912356 0.2987 BFGS: 7474 16:59:32 -174.910635 0.7294 BFGS: 7475 16:59:33 -174.912997 0.2919 BFGS: 7476 16:59:33 -174.913276 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0.7219 BFGS: 9670 17:11:15 -174.911657 0.3059 BFGS: 9671 17:11:16 -174.912346 0.2988 BFGS: 9672 17:11:16 -174.910679 0.7292 BFGS: 9673 17:11:16 -174.912985 0.2920 BFGS: 9674 17:11:16 -174.913308 0.7173 BFGS: 9675 17:11:17 -174.913111 0.2907 BFGS: 9676 17:11:17 -174.913199 0.2898 BFGS: 9677 17:11:17 -174.911444 0.7395 BFGS: 9678 17:11:17 -174.912372 0.7215 BFGS: 9679 17:11:18 -174.911623 0.3062 BFGS: 9680 17:11:18 -174.912314 0.2991 BFGS: 9681 17:11:18 -174.910756 0.7289 BFGS: 9682 17:11:18 -174.912955 0.2924 BFGS: 9683 17:11:19 -174.913379 0.7170 BFGS: 9684 17:11:19 -174.913082 0.2910 BFGS: 9685 17:11:19 -174.913170 0.2901 BFGS: 9686 17:11:20 -174.911518 0.7392 BFGS: 9687 17:11:20 -174.912440 0.7212 BFGS: 9688 17:11:20 -174.911593 0.3065 BFGS: 9689 17:11:21 -174.912286 0.2994 BFGS: 9690 17:11:21 -174.910824 0.7286 BFGS: 9691 17:11:21 -174.912929 0.2926 BFGS: 9692 17:11:21 -174.913356 0.2881 BFGS: 9693 17:11:22 -174.911035 0.7416 BFGS: 9694 17:11:22 -174.911991 0.7232 BFGS: 9695 17:11:22 -174.911788 0.3046 BFGS: 9696 17:11:22 -174.912468 0.2975 BFGS: 9697 17:11:23 -174.910383 0.7306 BFGS: 9698 17:11:23 -174.913098 0.2908 BFGS: 9699 17:11:23 -174.913036 0.7185 BFGS: 9700 17:11:24 -174.913222 0.2895 BFGS: 9701 17:11:24 -174.913308 0.2886 BFGS: 9702 17:11:24 -174.911160 0.7409 BFGS: 9703 17:11:25 -174.912108 0.7227 BFGS: 9704 17:11:25 -174.911738 0.3051 BFGS: 9705 17:11:25 -174.912421 0.2980 BFGS: 9706 17:11:25 -174.910497 0.7301 BFGS: 9707 17:11:26 -174.913054 0.2913 BFGS: 9708 17:11:26 -174.913141 0.7181 BFGS: 9709 17:11:26 -174.913179 0.2900 BFGS: 9710 17:11:26 -174.913266 0.2890 BFGS: 9711 17:11:27 -174.911270 0.7403 BFGS: 9712 17:11:27 -174.912209 0.7222 BFGS: 9713 17:11:27 -174.911694 0.3055 BFGS: 9714 17:11:27 -174.912380 0.2984 BFGS: 9715 17:11:28 -174.910597 0.7296 BFGS: 9716 17:11:28 -174.913016 0.2917 BFGS: 9717 17:11:28 -174.913233 0.7177 BFGS: 9718 17:11:28 -174.913142 0.2904 BFGS: 9719 17:11:29 -174.913229 0.2894 BFGS: 9720 17:11:29 -174.911365 0.7399 BFGS: 9721 17:11:29 -174.912298 0.7218 BFGS: 9722 17:11:30 -174.911655 0.3059 BFGS: 9723 17:11:30 -174.912344 0.2988 BFGS: 9724 17:11:30 -174.910684 0.7292 BFGS: 9725 17:11:30 -174.912983 0.2921 BFGS: 9726 17:11:31 -174.913313 0.7173 BFGS: 9727 17:11:31 -174.913109 0.2907 BFGS: 9728 17:11:31 -174.913197 0.2898 BFGS: 9729 17:11:31 -174.911449 0.7395 BFGS: 9730 17:11:32 -174.912376 0.7215 BFGS: 9731 17:11:32 -174.911621 0.3062 BFGS: 9732 17:11:32 -174.912312 0.2991 BFGS: 9733 17:11:32 -174.910761 0.7289 BFGS: 9734 17:11:33 -174.912953 0.2924 BFGS: 9735 17:11:33 -174.913380 0.2878 BFGS: 9736 17:11:33 -174.910974 0.7418 BFGS: 9737 17:11:33 -174.911934 0.7235 BFGS: 9738 17:11:33 -174.911813 0.3043 BFGS: 9739 17:11:34 -174.912490 0.2973 BFGS: 9740 17:11:34 -174.910327 0.7309 BFGS: 9741 17:11:34 -174.913119 0.2906 BFGS: 9742 17:11:35 -174.912985 0.7188 BFGS: 9743 17:11:35 -174.913242 0.2893 BFGS: 9744 17:11:35 -174.913329 0.2883 BFGS: 9745 17:11:36 -174.911107 0.7411 BFGS: 9746 17:11:36 -174.912058 0.7229 BFGS: 9747 17:11:36 -174.911759 0.3049 BFGS: 9748 17:11:36 -174.912441 0.2978 BFGS: 9749 17:11:37 -174.910449 0.7303 BFGS: 9750 17:11:37 -174.913073 0.2911 BFGS: 9751 17:11:37 -174.913096 0.7183 BFGS: 9752 17:11:37 -174.913197 0.2898 BFGS: 9753 17:11:38 -174.913284 0.2888 BFGS: 9754 17:11:38 -174.911223 0.7406 BFGS: 9755 17:11:38 -174.912166 0.7224 BFGS: 9756 17:11:38 -174.911713 0.3054 BFGS: 9757 17:11:39 -174.912397 0.2982 BFGS: 9758 17:11:39 -174.910554 0.7298 BFGS: 9759 17:11:39 -174.913033 0.2915 BFGS: 9760 17:11:40 -174.913193 0.7178 BFGS: 9761 17:11:40 -174.913158 0.2902 BFGS: 9762 17:11:40 -174.913245 0.2893 BFGS: 9763 17:11:41 -174.911325 0.7401 BFGS: 9764 17:11:41 -174.912260 0.7220 BFGS: 9765 17:11:41 -174.911672 0.3058 BFGS: 9766 17:11:41 -174.912359 0.2986 BFGS: 9767 17:11:42 -174.910647 0.7294 BFGS: 9768 17:11:42 -174.912997 0.2919 BFGS: 9769 17:11:42 -174.913278 0.7175 BFGS: 9770 17:11:43 -174.913123 0.2906 BFGS: 9771 17:11:43 -174.913211 0.2896 BFGS: 9772 17:11:43 -174.911413 0.7397 BFGS: 9773 17:11:43 -174.912343 0.7216 BFGS: 9774 17:11:44 -174.911636 0.3061 BFGS: 9775 17:11:44 -174.912326 0.2990 BFGS: 9776 17:11:44 -174.910728 0.7290 BFGS: 9777 17:11:45 -174.912966 0.2922 BFGS: 9778 17:11:45 -174.913353 0.7171 BFGS: 9779 17:11:45 -174.913092 0.2909 BFGS: 9780 17:11:45 -174.913181 0.2900 BFGS: 9781 17:11:46 -174.911491 0.7393 BFGS: 9782 17:11:46 -174.912415 0.7213 BFGS: 9783 17:11:46 -174.911604 0.3064 BFGS: 9784 17:11:47 -174.912297 0.2993 BFGS: 9785 17:11:47 -174.910799 0.7287 BFGS: 9786 17:11:47 -174.912939 0.2925 BFGS: 9787 17:11:47 -174.913366 0.2880 BFGS: 9788 17:11:48 -174.911011 0.7417 BFGS: 9789 17:11:48 -174.911969 0.7233 BFGS: 9790 17:11:48 -174.911798 0.3045 BFGS: 9791 17:11:49 -174.912477 0.2974 BFGS: 9792 17:11:49 -174.910361 0.7307 BFGS: 9793 17:11:49 -174.913106 0.2907 BFGS: 9794 17:11:49 -174.913016 0.7186 BFGS: 9795 17:11:49 -174.913230 0.2894 BFGS: 9796 17:11:49 -174.913316 0.2885 BFGS: 9797 17:11:49 -174.911139 0.7410 BFGS: 9798 17:11:49 -174.912088 0.7228 BFGS: 9799 17:11:49 -174.911747 0.3050 BFGS: 9800 17:11:50 -174.912429 0.2979 BFGS: 9801 17:11:50 -174.910478 0.7302 BFGS: 9802 17:11:50 -174.913062 0.2912 BFGS: 9803 17:11:50 -174.913123 0.7181 BFGS: 9804 17:11:50 -174.913186 0.2899 BFGS: 9805 17:11:50 -174.913273 0.2889 BFGS: 9806 17:11:50 -174.911252 0.7404 BFGS: 9807 17:11:50 -174.912192 0.7223 BFGS: 9808 17:11:50 -174.911701 0.3055 BFGS: 9809 17:11:50 -174.912387 0.2984 BFGS: 9810 17:11:50 -174.910580 0.7297 BFGS: 9811 17:11:51 -174.913023 0.2916 BFGS: 9812 17:11:51 -174.913217 0.7177 BFGS: 9813 17:11:51 -174.913148 0.2903 BFGS: 9814 17:11:51 -174.913236 0.2894 BFGS: 9815 17:11:51 -174.911350 0.7400 BFGS: 9816 17:11:51 -174.912283 0.7219 BFGS: 9817 17:11:51 -174.911662 0.3058 BFGS: 9818 17:11:51 -174.912350 0.2987 BFGS: 9819 17:11:51 -174.910670 0.7293 BFGS: 9820 17:11:51 -174.912988 0.2920 BFGS: 9821 17:11:52 -174.913299 0.7174 BFGS: 9822 17:11:52 -174.913114 0.2907 BFGS: 9823 17:11:52 -174.913202 0.2897 BFGS: 9824 17:11:52 -174.911436 0.7396 BFGS: 9825 17:11:52 -174.912363 0.7216 BFGS: 9826 17:11:52 -174.911627 0.3062 BFGS: 9827 17:11:52 -174.912318 0.2991 BFGS: 9828 17:11:52 -174.910748 0.7289 BFGS: 9829 17:11:52 -174.912958 0.2923 BFGS: 9830 17:11:52 -174.913371 0.7170 BFGS: 9831 17:11:53 -174.913085 0.2910 BFGS: 9832 17:11:53 -174.913173 0.2900 BFGS: 9833 17:11:53 -174.911511 0.7392 BFGS: 9834 17:11:53 -174.912433 0.7212 BFGS: 9835 17:11:53 -174.911597 0.3065 BFGS: 9836 17:11:53 -174.912289 0.2993 BFGS: 9837 17:11:53 -174.910817 0.7286 BFGS: 9838 17:11:53 -174.912932 0.2926 BFGS: 9839 17:11:54 -174.913359 0.2880 BFGS: 9840 17:11:54 -174.911028 0.7416 BFGS: 9841 17:11:54 -174.911985 0.7233 BFGS: 9842 17:11:54 -174.911792 0.3045 BFGS: 9843 17:11:54 -174.912471 0.2975 BFGS: 9844 17:11:54 -174.910377 0.7306 BFGS: 9845 17:11:54 -174.913100 0.2908 BFGS: 9846 17:11:54 -174.913030 0.7186 BFGS: 9847 17:11:54 -174.913224 0.2895 BFGS: 9848 17:11:55 -174.913311 0.2885 BFGS: 9849 17:11:55 -174.911155 0.7409 BFGS: 9850 17:11:55 -174.912102 0.7227 BFGS: 9851 17:11:55 -174.911741 0.3051 BFGS: 9852 17:11:55 -174.912423 0.2980 BFGS: 9853 17:11:55 -174.910492 0.7301 BFGS: 9854 17:11:55 -174.913057 0.2913 BFGS: 9855 17:11:55 -174.913135 0.7181 BFGS: 9856 17:11:55 -174.913181 0.2899 BFGS: 9857 17:11:56 -174.913268 0.2890 BFGS: 9858 17:11:56 -174.911265 0.7404 BFGS: 9859 17:11:56 -174.912204 0.7223 BFGS: 9860 17:11:56 -174.911696 0.3055 BFGS: 9861 17:11:56 -174.912382 0.2984 BFGS: 9862 17:11:56 -174.910593 0.7296 BFGS: 9863 17:11:56 -174.913018 0.2917 BFGS: 9864 17:11:56 -174.913228 0.7177 BFGS: 9865 17:11:57 -174.913144 0.2903 BFGS: 9866 17:11:57 -174.913231 0.2894 BFGS: 9867 17:11:57 -174.911362 0.7399 BFGS: 9868 17:11:57 -174.912294 0.7219 BFGS: 9869 17:11:57 -174.911657 0.3059 BFGS: 9870 17:11:57 -174.912346 0.2988 BFGS: 9871 17:11:57 -174.910680 0.7292 BFGS: 9872 17:11:57 -174.912985 0.2920 BFGS: 9873 17:11:58 -174.913308 0.7173 BFGS: 9874 17:11:58 -174.913111 0.2907 BFGS: 9875 17:11:58 -174.913198 0.2898 BFGS: 9876 17:11:58 -174.911446 0.7395 BFGS: 9877 17:11:58 -174.912372 0.7215 BFGS: 9878 17:11:58 -174.911623 0.3062 BFGS: 9879 17:11:58 -174.912314 0.2991 BFGS: 9880 17:11:58 -174.910757 0.7289 BFGS: 9881 17:11:59 -174.912955 0.2924 BFGS: 9882 17:11:59 -174.913379 0.7170 BFGS: 9883 17:11:59 -174.913081 0.2910 BFGS: 9884 17:11:59 -174.913170 0.2901 BFGS: 9885 17:11:59 -174.911520 0.7392 BFGS: 9886 17:11:59 -174.912441 0.7212 BFGS: 9887 17:11:59 -174.911593 0.3065 BFGS: 9888 17:12:00 -174.912286 0.2994 BFGS: 9889 17:12:00 -174.910825 0.7286 BFGS: 9890 17:12:00 -174.912929 0.2926 BFGS: 9891 17:12:01 -174.913356 0.2881 BFGS: 9892 17:12:01 -174.911037 0.7416 BFGS: 9893 17:12:01 -174.911992 0.7232 BFGS: 9894 17:12:02 -174.911789 0.3046 BFGS: 9895 17:12:02 -174.912468 0.2975 BFGS: 9896 17:12:02 -174.910384 0.7306 BFGS: 9897 17:12:03 -174.913098 0.2908 BFGS: 9898 17:12:03 -174.913037 0.7185 BFGS: 9899 17:12:03 -174.913221 0.2895 BFGS: 9900 17:12:03 -174.913308 0.2886 BFGS: 9901 17:12:04 -174.911162 0.7409 BFGS: 9902 17:12:04 -174.912108 0.7227 BFGS: 9903 17:12:04 -174.911738 0.3051 BFGS: 9904 17:12:05 -174.912421 0.2980 BFGS: 9905 17:12:05 -174.910499 0.7301 BFGS: 9906 17:12:05 -174.913054 0.2913 BFGS: 9907 17:12:06 -174.913141 0.7181 BFGS: 9908 17:12:06 -174.913179 0.2900 BFGS: 9909 17:12:06 -174.913266 0.2890 BFGS: 9910 17:12:06 -174.911271 0.7403 BFGS: 9911 17:12:06 -174.912210 0.7222 BFGS: 9912 17:12:07 -174.911694 0.3055 BFGS: 9913 17:12:07 -174.912380 0.2984 BFGS: 9914 17:12:07 -174.910598 0.7296 BFGS: 9915 17:12:07 -174.913016 0.2917 BFGS: 9916 17:12:07 -174.913233 0.7177 BFGS: 9917 17:12:07 -174.913142 0.2904 BFGS: 9918 17:12:07 -174.913229 0.2894 BFGS: 9919 17:12:08 -174.911367 0.7399 BFGS: 9920 17:12:08 -174.912299 0.7218 BFGS: 9921 17:12:08 -174.911655 0.3059 BFGS: 9922 17:12:08 -174.912344 0.2988 BFGS: 9923 17:12:09 -174.910686 0.7292 BFGS: 9924 17:12:09 -174.912983 0.2921 BFGS: 9925 17:12:09 -174.913313 0.7173 BFGS: 9926 17:12:10 -174.913109 0.2907 BFGS: 9927 17:12:10 -174.913197 0.2898 BFGS: 9928 17:12:10 -174.911451 0.7395 BFGS: 9929 17:12:11 -174.912377 0.7215 BFGS: 9930 17:12:11 -174.911621 0.3062 BFGS: 9931 17:12:11 -174.912312 0.2991 BFGS: 9932 17:12:12 -174.910762 0.7289 BFGS: 9933 17:12:12 -174.912953 0.2924 BFGS: 9934 17:12:12 -174.913380 0.2878 BFGS: 9935 17:12:12 -174.910976 0.7418 BFGS: 9936 17:12:13 -174.911935 0.7235 BFGS: 9937 17:12:13 -174.911813 0.3043 BFGS: 9938 17:12:14 -174.912491 0.2973 BFGS: 9939 17:12:14 -174.910329 0.7309 BFGS: 9940 17:12:14 -174.913119 0.2906 BFGS: 9941 17:12:15 -174.912985 0.7188 BFGS: 9942 17:12:15 -174.913242 0.2893 BFGS: 9943 17:12:15 -174.913329 0.2883 BFGS: 9944 17:12:16 -174.911109 0.7411 BFGS: 9945 17:12:16 -174.912059 0.7229 BFGS: 9946 17:12:16 -174.911760 0.3049 BFGS: 9947 17:12:17 -174.912441 0.2978 BFGS: 9948 17:12:17 -174.910450 0.7303 BFGS: 9949 17:12:17 -174.913073 0.2911 BFGS: 9950 17:12:18 -174.913096 0.7183 BFGS: 9951 17:12:18 -174.913197 0.2898 BFGS: 9952 17:12:19 -174.913284 0.2888 BFGS: 9953 17:12:19 -174.911225 0.7405 BFGS: 9954 17:12:19 -174.912166 0.7224 BFGS: 9955 17:12:19 -174.911713 0.3053 BFGS: 9956 17:12:20 -174.912398 0.2982 BFGS: 9957 17:12:20 -174.910556 0.7298 BFGS: 9958 17:12:20 -174.913033 0.2915 BFGS: 9959 17:12:20 -174.913194 0.7178 BFGS: 9960 17:12:21 -174.913158 0.2902 BFGS: 9961 17:12:21 -174.913245 0.2893 BFGS: 9962 17:12:21 -174.911326 0.7401 BFGS: 9963 17:12:22 -174.912261 0.7220 BFGS: 9964 17:12:22 -174.911672 0.3057 BFGS: 9965 17:12:22 -174.912360 0.2986 BFGS: 9966 17:12:23 -174.910648 0.7294 BFGS: 9967 17:12:23 -174.912997 0.2919 BFGS: 9968 17:12:23 -174.913278 0.7175 BFGS: 9969 17:12:24 -174.913123 0.2906 BFGS: 9970 17:12:24 -174.913211 0.2896 BFGS: 9971 17:12:24 -174.911415 0.7396 BFGS: 9972 17:12:24 -174.912343 0.7216 BFGS: 9973 17:12:25 -174.911636 0.3061 BFGS: 9974 17:12:25 -174.912326 0.2990 BFGS: 9975 17:12:25 -174.910729 0.7290 BFGS: 9976 17:12:26 -174.912966 0.2922 BFGS: 9977 17:12:26 -174.913353 0.7171 BFGS: 9978 17:12:26 -174.913092 0.2909 BFGS: 9979 17:12:27 -174.913180 0.2900 BFGS: 9980 17:12:27 -174.911493 0.7393 BFGS: 9981 17:12:27 -174.912415 0.7213 BFGS: 9982 17:12:28 -174.911605 0.3064 BFGS: 9983 17:12:28 -174.912297 0.2993 BFGS: 9984 17:12:28 -174.910800 0.7287 BFGS: 9985 17:12:29 -174.912939 0.2925 BFGS: 9986 17:12:29 -174.913365 0.2880 BFGS: 9987 17:12:29 -174.911013 0.7417 BFGS: 9988 17:12:29 -174.911970 0.7233 BFGS: 9989 17:12:30 -174.911799 0.3045 BFGS: 9990 17:12:30 -174.912477 0.2974 BFGS: 9991 17:12:30 -174.910362 0.7307 BFGS: 9992 17:12:31 -174.913106 0.2907 BFGS: 9993 17:12:31 -174.913016 0.7186 BFGS: 9994 17:12:31 -174.913230 0.2894 BFGS: 9995 17:12:32 -174.913316 0.2885 BFGS: 9996 17:12:32 -174.911141 0.7410 BFGS: 9997 17:12:32 -174.912089 0.7228 BFGS: 9998 17:12:33 -174.911747 0.3050 BFGS: 9999 17:12:33 -174.912429 0.2979 BFGS: 10000 17:12:33 -174.910479 0.7302 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.8217797014018823 eV/Angstrom Maximum stress component: 0.000161557602871961 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.92040269e-01 2.81347083e-31 9.21442452e-01] [7.07959731e-01 1.39238097e-31 7.85575477e-02] [7.92040269e-01 5.00000000e-01 9.21442452e-01] [2.07959731e-01 5.00000000e-01 7.85575477e-02] [4.38030936e-01 1.18025420e-32 3.27893309e-01] [5.61969064e-01 1.62683687e-32 6.72106691e-01] [9.38030936e-01 5.00000000e-01 3.27893309e-01] [6.19690642e-02 5.00000000e-01 6.72106691e-01] [1.26057630e-01 7.44018491e-01 2.76757893e-02] [8.73942370e-01 7.44018491e-01 9.72324211e-01] [6.26057630e-01 2.44018491e-01 2.76757893e-02] [3.73942370e-01 2.44018491e-01 9.72324211e-01] [8.73942370e-01 2.55981509e-01 9.72324211e-01] [1.26057630e-01 2.55981509e-01 2.76757893e-02] [3.73942370e-01 7.55981509e-01 9.72324211e-01] [6.26057630e-01 7.55981509e-01 2.76757893e-02] [7.20978076e-02 8.90772300e-01 3.06805275e-01] [9.27902192e-01 8.90772300e-01 6.93194725e-01] [5.72097808e-01 3.90772300e-01 3.06805275e-01] [4.27902192e-01 3.90772300e-01 6.93194725e-01] [9.27902192e-01 1.09227700e-01 6.93194725e-01] [7.20978076e-02 1.09227700e-01 3.06805275e-01] [4.27902192e-01 6.09227700e-01 6.93194725e-01] [5.72097808e-01 6.09227700e-01 3.06805275e-01] [1.13730691e-16 8.19092319e-01 1.00000000e+00] [5.00000000e-01 3.19092319e-01 3.28207997e-17] [1.13730691e-16 1.80907681e-01 1.00000000e+00] [5.00000000e-01 6.80907681e-01 4.51285996e-17] [7.29413668e-01 3.74286235e-01 7.48737267e-01] [2.70586332e-01 3.74286235e-01 2.51262733e-01] [2.29413668e-01 8.74286235e-01 7.48737267e-01] [7.70586332e-01 8.74286235e-01 2.51262733e-01] [2.70586332e-01 6.25713765e-01 2.51262733e-01] [7.29413668e-01 6.25713765e-01 7.48737267e-01] [7.70586332e-01 1.25713765e-01 2.51262733e-01] [2.29413668e-01 1.25713765e-01 7.48737267e-01]] cellpar = Cell([[8.442531892176792, 2.0641953728892995e-17, 0.12385033028459129], [1.631440305547121e-17, 9.660211548930194, -7.2427002351929e-17], [-2.165093797041503, -2.817099723676738e-17, 3.350919698060552]]) forces = [[-2.44281882e-01 -9.97077095e-19 5.55328112e-02] [ 2.44281882e-01 9.97077095e-19 -5.55328112e-02] [-2.44281882e-01 -9.97077095e-19 5.55328112e-02] [ 2.44281882e-01 9.97077095e-19 -5.55328112e-02] [ 8.21779701e-01 3.33150776e-18 -1.83456082e-01] [-8.21779701e-01 -3.33150776e-18 1.83456082e-01] [ 8.21779701e-01 3.33150776e-18 -1.83456082e-01] [-8.21779701e-01 -3.33150776e-18 1.83456082e-01] [-1.14380768e-05 4.19139705e-06 1.96220646e-05] [ 1.14380768e-05 4.19139705e-06 -1.96220646e-05] [-1.14380768e-05 4.19139705e-06 1.96220646e-05] [ 1.14380768e-05 4.19139705e-06 -1.96220646e-05] [ 1.14380768e-05 -4.19139705e-06 -1.96220646e-05] [-1.14380768e-05 -4.19139705e-06 1.96220646e-05] [ 1.14380768e-05 -4.19139705e-06 -1.96220646e-05] [-1.14380768e-05 -4.19139705e-06 1.96220646e-05] [ 1.38274776e-04 -9.93231445e-05 -2.89273283e-04] [-1.38274776e-04 -9.93231445e-05 2.89273283e-04] [ 1.38274776e-04 -9.93231445e-05 -2.89273283e-04] [-1.38274776e-04 -9.93231445e-05 2.89273283e-04] [-1.38274776e-04 9.93231445e-05 2.89273283e-04] [ 1.38274776e-04 9.93231445e-05 -2.89273283e-04] [-1.38274776e-04 9.93231445e-05 2.89273283e-04] [ 1.38274776e-04 9.93231445e-05 -2.89273283e-04] [ 1.45500360e-23 8.61548076e-06 -6.45941801e-23] [ 1.45500293e-23 8.61548076e-06 -6.45941802e-23] [-1.45500360e-23 -8.61548076e-06 6.45941801e-23] [-1.45500360e-23 -8.61548076e-06 6.45941801e-23] [-4.67003370e-04 -3.86662760e-03 -1.96568387e-03] [ 4.67003370e-04 -3.86662760e-03 1.96568387e-03] [-4.67003370e-04 -3.86662760e-03 -1.96568387e-03] [ 4.67003370e-04 -3.86662760e-03 1.96568387e-03] [ 4.67003370e-04 3.86662760e-03 1.96568387e-03] [-4.67003370e-04 3.86662760e-03 -1.96568387e-03] [ 4.67003370e-04 3.86662760e-03 1.96568387e-03] [-4.67003370e-04 3.86662760e-03 -1.96568387e-03]] stress = [ 7.62076393e-06 -1.38861805e-04 -1.61557603e-04 -3.09680179e-20 1.68444392e-05 -3.07891599e-22] energy per atom = -4.804777561094643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0