element(s): ['H', 'N', 'O'] AFLOW prototype label: A5B3C3_mP44_14_5e_3e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.4728', '0.58720626', '0.88032564', '140.7038', '0.18414071', '0.67712502', '0.55062421', '0.34012316', '0.71155788', '0.80122187', '0.45303528', '0.81114502', '0.64696441', '0.5047724', '0.90379591', '0.84259812', '0.29943984', '0.96184227', '0.58159993', '0.32452543', '0.67643301', '0.68964605', '0.39602434', '0.85169009', '0.68580764', '0.79653723', '0.78776209', '0.18798485', '0.94217565', '0.78042563', '0.38127414', '0.77763821', '0.69194475', '0.063784213', '0.66150014', '0.89554521', '0.11039061'] Parameter values for parameter set 1: ['10.5042', '0.62996706', '0.93499743', '136.9786', '0.81547225', '0.034005178', '0.098991284', '0.97830708', '0.19011122', '0.1631245', '0.0072118383', '0.10183579', '0.34462436', '0.81360272', '0.299717', '0.28120376', '0.68118299', '0.32568897', '0.044780968', '0.90727945', '0.15090972', '0.19404999', '0.81938749', '0.32889393', '0.18299182', '0.7025937', '0.77225827', '0.31230258', '0.85397124', '0.8672569', '0.39746417', '0.699781', '0.67402942', '0.42005047', '0.56371267', '0.78329366', '0.12641132'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.81585929 0.67712502 0.6335165 ] [0.65987684 0.71155788 0.53890129] [0.54696472 0.81114502 0.80607087] [0.4952276 0.90379591 0.66217428] [0.70056016 0.96184227 0.71783991] [0.67547457 0.67643301 0.63487938] [0.60397566 0.85169009 0.7102167 ] [0.20346277 0.78776209 0.60855238] [0.05782435 0.78042563 0.56090151] [0.22236179 0.69194475 0.713854 ] [0.33849986 0.89554521 0.55110953]] spacegroup = 14 cell = [[7.368, 0, 0], [0, 6.7369, 0], [1.6739886117296, 0, 9.9601065339583]] ========================================= Step Time Energy fmax BFGS: 0 18:43:49 -244.455045 88.2438 BFGS: 1 18:43:49 -265.171592 36.5871 BFGS: 2 18:43:49 -272.188235 32.8245 BFGS: 3 18:43:50 -268.374887 35.3714 BFGS: 4 18:43:50 -271.006051 27.9829 BFGS: 5 18:43:51 -275.430779 17.6200 BFGS: 6 18:43:51 -275.555646 12.8258 BFGS: 7 18:43:52 -277.113186 19.7151 BFGS: 8 18:43:52 -274.246424 40.6345 BFGS: 9 18:43:52 -271.884179 61.9290 BFGS: 10 18:43:53 -273.273731 38.4491 BFGS: 11 18:43:54 -276.892821 16.0807 BFGS: 12 18:43:55 -278.592970 22.9163 BFGS: 13 18:43:56 -283.349130 15.6228 BFGS: 14 18:43:57 -287.313290 11.7828 BFGS: 15 18:43:57 -291.309708 11.5806 BFGS: 16 18:43:58 -296.113830 14.1728 BFGS: 17 18:43:59 -300.472392 13.0907 BFGS: 18 18:44:00 -301.247655 29.3402 BFGS: 19 18:44:02 -304.222632 12.8991 BFGS: 20 18:44:03 -306.227218 14.9363 BFGS: 21 18:44:05 -308.294891 17.6960 BFGS: 22 18:44:06 -310.802702 20.3373 BFGS: 23 18:44:09 -314.477523 22.8909 BFGS: 24 18:44:10 -319.774471 24.6518 BFGS: 25 18:44:12 -326.697764 25.2597 BFGS: 26 18:44:13 -335.137478 25.1202 BFGS: 27 18:44:15 -343.446652 25.3382 BFGS: 28 18:44:16 -347.552944 25.6923 BFGS: 29 18:44:18 -352.183625 22.0493 BFGS: 30 18:44:20 -355.234376 23.7600 BFGS: 31 18:44:21 -358.031098 25.7050 BFGS: 32 18:44:22 -360.827337 28.3047 BFGS: 33 18:44:24 -363.643280 30.3503 BFGS: 34 18:44:26 -365.980554 31.5907 BFGS: 35 18:44:28 -369.892526 31.7422 BFGS: 36 18:44:30 -374.480777 30.8104 BFGS: 37 18:44:32 -379.817156 30.9947 BFGS: 38 18:44:35 -386.104146 30.9684 BFGS: 39 18:44:38 -394.351626 31.1071 BFGS: 40 18:44:41 -405.447786 32.5712 BFGS: 41 18:44:42 -413.588075 31.1020 BFGS: 42 18:44:44 -423.457828 31.6175 BFGS: 43 18:44:45 -435.040025 32.7432 BFGS: 44 18:44:46 -444.911757 34.1019 BFGS: 45 18:44:48 -453.826305 34.0981 BFGS: 46 18:44:49 -462.689451 35.2285 BFGS: 47 18:44:51 -471.511771 42.1831 BFGS: 48 18:44:52 -479.916966 46.2427 BFGS: 49 18:44:54 -485.835210 45.3173 BFGS: 50 18:44:55 -489.488787 44.7897 BFGS: 51 18:44:57 -493.416267 43.3436 BFGS: 52 18:44:58 -497.139940 41.5953 BFGS: 53 18:45:00 -500.989547 41.0113 BFGS: 54 18:45:02 -504.780035 42.6640 BFGS: 55 18:45:06 -508.461950 42.9132 BFGS: 56 18:45:08 -511.943782 41.1993 BFGS: 57 18:45:11 -515.451954 39.7241 BFGS: 58 18:45:12 -518.745029 37.1925 BFGS: 59 18:45:13 -522.063959 35.5928 BFGS: 60 18:45:14 -525.379784 33.6194 BFGS: 61 18:45:15 -528.679809 32.0291 BFGS: 62 18:45:16 -531.993621 30.3621 BFGS: 63 18:45:16 -535.196948 30.1724 BFGS: 64 18:45:17 -538.285315 30.2534 BFGS: 65 18:45:18 -541.178135 30.2491 BFGS: 66 18:45:19 -543.990321 30.4396 BFGS: 67 18:45:19 -546.747872 30.4804 BFGS: 68 18:45:20 -549.529343 30.6016 BFGS: 69 18:45:22 -552.316125 30.7453 BFGS: 70 18:45:23 -555.084812 30.9510 BFGS: 71 18:45:24 -557.575035 31.3557 BFGS: 72 18:45:26 -562.815825 31.1068 BFGS: 73 18:45:27 -568.331445 35.1835 BFGS: 74 18:45:29 -576.544697 36.6119 BFGS: 75 18:45:30 -581.910744 41.2418 BFGS: 76 18:45:31 -588.007508 44.2210 BFGS: 77 18:45:32 -594.382938 50.8858 BFGS: 78 18:45:33 -600.969811 55.8208 BFGS: 79 18:45:34 -606.820112 55.8373 BFGS: 80 18:45:36 -612.060705 51.1575 BFGS: 81 18:45:37 -616.641162 47.8885 BFGS: 82 18:45:38 -620.744458 45.2458 BFGS: 83 18:45:39 -624.659024 42.9482 BFGS: 84 18:45:41 -628.418256 40.8707 BFGS: 85 18:45:43 -631.999924 38.9971 BFGS: 86 18:45:44 -635.342793 38.7486 BFGS: 87 18:45:45 -638.388392 40.3287 BFGS: 88 18:45:46 -641.109346 41.8077 BFGS: 89 18:45:47 -643.521450 42.6704 BFGS: 90 18:45:48 -645.727231 43.6929 BFGS: 91 18:45:49 -647.688705 44.3489 BFGS: 92 18:45:50 -649.526655 44.7037 BFGS: 93 18:45:51 -651.230200 45.1508 BFGS: 94 18:45:53 -652.876312 45.3298 BFGS: 95 18:45:54 -654.476730 45.5024 BFGS: 96 18:45:55 -656.037333 45.5791 BFGS: 97 18:45:56 -657.608599 45.6567 BFGS: 98 18:45:57 -659.143777 45.6670 BFGS: 99 18:45:59 -660.696221 45.6786 BFGS: 100 18:46:00 -662.244646 45.6563 BFGS: 101 18:46:01 -663.799601 45.6203 BFGS: 102 18:46:02 -665.359609 45.5582 BFGS: 103 18:46:05 -666.928301 45.4678 BFGS: 104 18:46:05 -668.506743 45.3387 BFGS: 105 18:46:07 -670.101165 45.1592 BFGS: 106 18:46:08 -671.717545 44.9171 BFGS: 107 18:46:09 -673.363359 44.5962 BFGS: 108 18:46:11 -675.048808 44.1854 BFGS: 109 18:46:14 -676.786038 43.6621 BFGS: 110 18:46:15 -678.587377 43.0182 BFGS: 111 18:46:16 -680.466888 42.2324 BFGS: 112 18:46:17 -682.434515 41.3242 BFGS: 113 18:46:18 -684.495584 40.2612 BFGS: 114 18:46:19 -686.628075 39.1000 BFGS: 115 18:46:21 -688.790325 37.8223 BFGS: 116 18:46:22 -690.944433 36.4634 BFGS: 117 18:46:24 -693.054474 35.0225 BFGS: 118 18:46:25 -695.087949 33.5771 BFGS: 119 18:46:26 -697.025173 32.3544 BFGS: 120 18:46:27 -698.836509 32.1706 BFGS: 121 18:46:28 -700.559301 31.9667 BFGS: 122 18:46:29 -702.177678 31.5443 BFGS: 123 18:46:29 -703.865624 31.1372 BFGS: 124 18:46:30 -705.474183 30.3921 BFGS: 125 18:46:30 -707.187950 29.4279 BFGS: 126 18:46:30 -708.880144 29.8211 BFGS: 127 18:46:32 -710.563424 30.0434 BFGS: 128 18:46:33 -712.193154 30.5536 BFGS: 129 18:46:34 -713.777942 31.0171 BFGS: 130 18:46:35 -715.333811 31.5247 BFGS: 131 18:46:36 -716.861886 32.1016 BFGS: 132 18:46:36 -718.372778 32.6832 BFGS: 133 18:46:36 -719.858963 33.3452 BFGS: 134 18:46:36 -721.336410 33.9917 BFGS: 135 18:46:36 -722.795070 34.7275 BFGS: 136 18:46:36 -724.254454 36.0965 BFGS: 137 18:46:38 -725.716041 37.9254 BFGS: 138 18:46:40 -727.154380 39.8293 BFGS: 139 18:46:42 -728.564481 41.8126 BFGS: 140 18:46:43 -729.896678 43.6136 BFGS: 141 18:46:44 -731.176033 45.1264 BFGS: 142 18:46:45 -732.406708 45.8866 BFGS: 143 18:46:46 -733.778096 45.8433 BFGS: 144 18:46:47 -735.243543 45.3010 BFGS: 145 18:46:48 -736.976476 44.0390 BFGS: 146 18:46:48 -738.737158 43.1956 BFGS: 147 18:46:49 -740.716770 41.5064 BFGS: 148 18:46:49 -742.746123 40.4204 BFGS: 149 18:46:50 -744.881045 38.6726 BFGS: 150 18:46:51 -747.061783 37.3034 BFGS: 151 18:46:52 -749.263791 35.5535 BFGS: 152 18:46:53 -751.426293 33.9409 BFGS: 153 18:46:53 -753.452433 31.6265 BFGS: 154 18:46:55 -754.953353 28.3664 BFGS: 155 18:46:56 -756.647039 28.7915 BFGS: 156 18:46:57 -758.537018 27.8050 BFGS: 157 18:46:59 -760.073996 26.2541 BFGS: 158 18:47:00 -761.629666 25.6320 BFGS: 159 18:47:01 -763.128995 23.7981 BFGS: 160 18:47:02 -764.577293 22.9476 BFGS: 161 18:47:04 -765.983990 21.1939 BFGS: 162 18:47:06 -767.280442 19.7868 BFGS: 163 18:47:07 -768.495755 17.8287 BFGS: 164 18:47:08 -769.482580 16.3123 BFGS: 165 18:47:09 -770.297071 17.1227 BFGS: 166 18:47:10 -771.130767 17.2562 BFGS: 167 18:47:12 -771.963689 16.8192 BFGS: 168 18:47:12 -772.863365 16.0997 BFGS: 169 18:47:13 -773.780281 15.5542 BFGS: 170 18:47:14 -774.737631 16.2995 BFGS: 171 18:47:18 -775.710923 16.9165 BFGS: 172 18:47:19 -776.709430 17.5887 BFGS: 173 18:47:21 -777.723851 18.1436 BFGS: 174 18:47:24 -778.754802 18.6459 BFGS: 175 18:47:25 -779.797321 18.9954 BFGS: 176 18:47:26 -780.849005 19.1803 BFGS: 177 18:47:27 -781.906756 19.1230 BFGS: 178 18:47:28 -782.965152 19.0169 BFGS: 179 18:47:29 -784.019211 19.5228 BFGS: 180 18:47:31 -785.064463 19.8935 BFGS: 181 18:47:33 -786.098997 20.1169 BFGS: 182 18:47:34 -787.123285 20.1837 BFGS: 183 18:47:36 -788.136192 20.0841 BFGS: 184 18:47:38 -789.121171 19.8234 BFGS: 185 18:47:39 -790.072084 19.4154 BFGS: 186 18:47:40 -790.985014 18.8765 BFGS: 187 18:47:42 -791.857218 18.2258 BFGS: 188 18:47:43 -792.682306 17.4923 BFGS: 189 18:47:43 -793.460002 16.6903 BFGS: 190 18:47:44 -794.188563 15.8453 BFGS: 191 18:47:45 -794.875634 14.9507 BFGS: 192 18:47:46 -795.511127 14.1049 BFGS: 193 18:47:47 -796.121654 13.8617 BFGS: 194 18:47:48 -796.690252 13.5380 BFGS: 195 18:47:49 -797.237056 13.2951 BFGS: 196 18:47:49 -797.759178 13.0257 BFGS: 197 18:47:50 -798.264730 12.7981 BFGS: 198 18:47:54 -798.757080 12.5527 BFGS: 199 18:47:55 -799.237104 12.3536 BFGS: 200 18:47:56 -799.711108 12.1127 BFGS: 201 18:47:57 -800.175311 11.9288 BFGS: 202 18:47:58 -800.637108 11.6878 BFGS: 203 18:47:58 -801.090985 11.5045 BFGS: 204 18:47:59 -801.543701 11.2649 BFGS: 205 18:48:00 -801.989855 11.0722 BFGS: 206 18:48:00 -802.434590 11.1363 BFGS: 207 18:48:00 -802.874489 11.2125 BFGS: 208 18:48:01 -803.313001 11.2640 BFGS: 209 18:48:01 -803.746719 11.3021 BFGS: 210 18:48:02 -804.178251 11.3194 BFGS: 211 18:48:03 -804.605987 11.3281 BFGS: 212 18:48:04 -805.031614 11.3204 BFGS: 213 18:48:05 -805.452582 11.3054 BFGS: 214 18:48:07 -805.871249 11.2783 BFGS: 215 18:48:08 -806.284686 11.2464 BFGS: 216 18:48:10 -806.695587 11.2078 BFGS: 217 18:48:11 -807.100377 11.1657 BFGS: 218 18:48:12 -807.502602 11.1783 BFGS: 219 18:48:14 -807.897563 11.3753 BFGS: 220 18:48:15 -808.289917 11.5719 BFGS: 221 18:48:16 -808.673519 11.7913 BFGS: 222 18:48:17 -809.054787 12.0104 BFGS: 223 18:48:18 -809.425421 12.2491 BFGS: 224 18:48:20 -809.794196 12.5003 BFGS: 225 18:48:20 -810.150751 12.7802 BFGS: 226 18:48:22 -810.505725 13.0615 BFGS: 227 18:48:24 -810.847250 13.3710 BFGS: 228 18:48:25 -811.187400 13.6868 BFGS: 229 18:48:27 -811.514059 14.0250 BFGS: 230 18:48:28 -811.838868 14.3716 BFGS: 231 18:48:29 -812.152122 14.7339 BFGS: 232 18:48:29 -812.462702 15.0964 BFGS: 233 18:48:32 -812.764445 15.4736 BFGS: 234 18:48:33 -813.062603 15.8415 BFGS: 235 18:48:36 -813.355338 16.2216 BFGS: 236 18:48:40 -813.644977 16.5825 BFGS: 237 18:48:43 -813.931757 16.9504 BFGS: 238 18:48:44 -814.216872 17.2914 BFGS: 239 18:48:45 -814.501088 17.6430 BFGS: 240 18:48:46 -814.784213 17.9585 BFGS: 241 18:48:48 -815.068008 18.2920 BFGS: 242 18:48:49 -815.350618 18.5837 BFGS: 243 18:48:50 -815.634047 18.8978 BFGS: 244 18:48:51 -815.917906 19.1746 BFGS: 245 18:48:53 -816.203140 19.4672 BFGS: 246 18:48:55 -816.488827 19.7294 BFGS: 247 18:48:55 -816.775566 20.0052 BFGS: 248 18:48:57 -817.062661 20.2581 BFGS: 249 18:48:59 -817.349761 20.5200 BFGS: 250 18:49:02 -817.637415 20.7729 BFGS: 251 18:49:02 -817.925309 21.0275 BFGS: 252 18:49:04 -818.213923 21.2926 BFGS: 253 18:49:05 -818.504741 21.5607 BFGS: 254 18:49:07 -818.799020 21.8364 BFGS: 255 18:49:09 -819.098191 22.1203 BFGS: 256 18:49:10 -819.401454 22.4190 BFGS: 257 18:49:12 -819.712054 22.7436 BFGS: 258 18:49:13 -820.027409 23.0858 BFGS: 259 18:49:14 -820.350637 23.4718 BFGS: 260 18:49:15 -820.677686 24.0333 BFGS: 261 18:49:16 -821.012814 24.6629 BFGS: 262 18:49:17 -821.351994 25.3319 BFGS: 263 18:49:18 -821.701347 26.0078 BFGS: 264 18:49:19 -822.056826 26.7030 BFGS: 265 18:49:20 -822.424512 27.3844 BFGS: 266 18:49:21 -822.799640 28.0727 BFGS: 267 18:49:22 -823.187514 28.7386 BFGS: 268 18:49:23 -823.582856 29.4060 BFGS: 269 18:49:24 -823.989637 30.0538 BFGS: 270 18:49:25 -824.404384 30.6897 BFGS: 271 18:49:26 -824.827794 31.3157 BFGS: 272 18:49:26 -825.256592 31.9299 BFGS: 273 18:49:26 -825.690393 32.5247 BFGS: 274 18:49:27 -826.079940 32.7905 BFGS: 275 18:49:28 -826.597971 33.5760 BFGS: 276 18:49:31 -827.154684 34.3252 BFGS: 277 18:49:32 -827.758371 35.0327 BFGS: 278 18:49:35 -828.380310 35.7199 BFGS: 279 18:49:35 -829.012938 36.3066 BFGS: 280 18:49:36 -829.641735 36.8828 BFGS: 281 18:49:37 -830.269248 37.3699 BFGS: 282 18:49:39 -830.880846 37.8645 BFGS: 283 18:49:39 -831.492995 38.2656 BFGS: 284 18:49:40 -832.074939 38.7590 BFGS: 285 18:49:40 -832.636883 39.4945 BFGS: 286 18:49:42 -833.266334 39.8552 BFGS: 287 18:49:44 -833.872084 40.2551 BFGS: 288 18:49:47 -834.478539 40.6068 BFGS: 289 18:49:49 -835.074226 40.9529 BFGS: 290 18:49:51 -835.665722 41.2705 BFGS: 291 18:49:52 -836.253244 41.5908 BFGS: 292 18:49:54 -836.837291 41.8948 BFGS: 293 18:49:57 -837.415487 42.1800 BFGS: 294 18:49:58 -837.992685 42.4607 BFGS: 295 18:49:59 -838.565096 42.7163 BFGS: 296 18:50:01 -839.139632 42.9788 BFGS: 297 18:50:04 -839.708379 43.1932 BFGS: 298 18:50:06 -840.293869 43.5088 BFGS: 299 18:50:08 -840.877074 43.7839 BFGS: 300 18:50:11 -841.464907 44.0684 BFGS: 301 18:50:14 -842.095867 44.4951 BFGS: 302 18:50:17 -843.459939 49.0193 BFGS: 303 18:50:20 -844.420677 47.6148 BFGS: 304 18:50:22 -845.365116 47.8541 BFGS: 305 18:50:23 -846.300730 47.9072 BFGS: 306 18:50:25 -847.234736 47.8412 BFGS: 307 18:50:26 -848.173295 47.6862 BFGS: 308 18:50:27 -849.118745 47.4680 BFGS: 309 18:50:28 -850.070726 47.1961 BFGS: 310 18:50:30 -851.027579 46.8759 BFGS: 311 18:50:32 -851.990021 46.5047 BFGS: 312 18:50:33 -852.958486 46.0842 BFGS: 313 18:50:34 -853.933222 45.6129 BFGS: 314 18:50:34 -854.915140 45.0932 BFGS: 315 18:50:35 -855.905661 44.5166 BFGS: 316 18:50:36 -856.907451 43.8844 BFGS: 317 18:50:40 -857.921449 43.1922 BFGS: 318 18:50:41 -858.951802 42.4313 BFGS: 319 18:50:44 -859.999059 41.6150 BFGS: 320 18:50:45 -861.065058 40.7338 BFGS: 321 18:50:47 -862.151218 39.7876 BFGS: 322 18:50:49 -863.259622 38.7838 BFGS: 323 18:50:51 -864.389894 37.7122 BFGS: 324 18:50:53 -865.539078 36.5960 BFGS: 325 18:50:55 -866.704227 36.6826 BFGS: 326 18:50:58 -867.882049 37.1402 BFGS: 327 18:51:01 -869.065776 37.5971 BFGS: 328 18:51:03 -870.249112 38.0497 BFGS: 329 18:51:05 -871.422274 38.4868 BFGS: 330 18:51:06 -872.577490 38.9022 BFGS: 331 18:51:08 -873.703809 39.2798 BFGS: 332 18:51:11 -874.799110 39.6177 BFGS: 333 18:51:14 -875.854817 39.9056 BFGS: 334 18:51:15 -876.884840 40.1564 BFGS: 335 18:51:16 -877.876736 40.3564 BFGS: 336 18:51:19 -878.863146 40.5293 BFGS: 337 18:51:21 -879.811883 40.6585 BFGS: 338 18:51:23 -880.772983 40.7670 BFGS: 339 18:51:24 -881.702189 40.8370 BFGS: 340 18:51:27 -882.638477 40.8785 BFGS: 341 18:51:30 -883.553336 40.8860 BFGS: 342 18:51:31 -884.464596 40.8580 BFGS: 343 18:51:34 -885.357493 40.7970 BFGS: 344 18:51:35 -886.241309 40.6966 BFGS: 345 18:51:36 -887.109535 40.5700 BFGS: 346 18:51:38 -887.969810 40.4000 BFGS: 347 18:51:39 -888.818712 40.2133 BFGS: 348 18:51:41 -889.663825 39.9908 BFGS: 349 18:51:43 -890.504632 39.7509 BFGS: 350 18:51:45 -891.345665 39.4825 BFGS: 351 18:51:46 -892.184990 39.1994 BFGS: 352 18:51:47 -893.026645 38.8932 BFGS: 353 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1346 19:20:20 -2019.043185 20.0774 BFGS: 1347 19:20:20 -2019.914753 19.5465 BFGS: 1348 19:20:21 -2020.758935 18.9393 BFGS: 1349 19:20:23 -2021.580842 18.5999 BFGS: 1350 19:20:24 -2022.380362 18.9160 BFGS: 1351 19:20:27 -2023.180214 19.2671 BFGS: 1352 19:20:28 -2023.968279 19.5910 BFGS: 1353 19:20:31 -2024.812354 19.9510 BFGS: 1354 19:20:33 -2025.762913 20.1566 BFGS: 1355 19:20:36 -2026.998880 20.1518 BFGS: 1356 19:20:37 -2028.307562 19.1389 BFGS: 1357 19:20:41 -2029.911639 17.7058 BFGS: 1358 19:20:43 -2031.212657 17.8021 BFGS: 1359 19:20:45 -2032.189438 18.7313 BFGS: 1360 19:20:48 -2033.120827 19.9664 BFGS: 1361 19:20:50 -2033.782300 20.8128 BFGS: 1362 19:20:51 -2034.709270 22.0289 BFGS: 1363 19:20:52 -2035.815974 21.5104 BFGS: 1364 19:20:54 -2036.216951 21.1290 BFGS: 1365 19:20:55 -2036.739587 20.0620 BFGS: 1366 19:20:56 -2037.250643 18.6040 BFGS: 1367 19:20:58 -2037.729594 16.8646 BFGS: 1368 19:21:01 -2038.158784 14.9641 BFGS: 1369 19:21:04 -2038.561141 12.9467 BFGS: 1370 19:21:05 -2038.945326 12.7084 BFGS: 1371 19:21:06 -2039.353270 13.8932 BFGS: 1372 19:21:08 -2039.741028 14.8018 BFGS: 1373 19:21:11 -2040.157108 14.8119 BFGS: 1374 19:21:14 -2040.613406 13.6824 BFGS: 1375 19:21:15 -2041.012564 11.1744 BFGS: 1376 19:21:19 -2041.448372 10.5606 BFGS: 1377 19:21:21 -2042.078384 11.1551 BFGS: 1378 19:21:22 -2042.750645 11.1648 BFGS: 1379 19:21:23 -2043.415731 11.2802 BFGS: 1380 19:21:24 -2044.112634 11.4800 BFGS: 1381 19:21:24 -2044.926547 11.6511 BFGS: 1382 19:21:28 -2045.853715 11.8830 BFGS: 1383 19:21:30 -2046.595867 11.7154 BFGS: 1384 19:21:32 -2047.151831 11.5903 BFGS: 1385 19:21:34 -2047.622603 11.5192 BFGS: 1386 19:21:35 -2048.058982 11.5232 BFGS: 1387 19:21:37 -2048.462249 11.6191 BFGS: 1388 19:21:39 -2048.848895 11.7636 BFGS: 1389 19:21:40 -2049.215515 11.9435 BFGS: 1390 19:21:40 -2049.574814 12.1047 BFGS: 1391 19:21:43 -2049.920367 12.2297 BFGS: 1392 19:21:47 -2050.262977 12.2435 BFGS: 1393 19:21:48 -2050.605744 12.1125 BFGS: 1394 19:21:48 -2050.922304 11.7313 BFGS: 1395 19:21:50 -2051.231523 11.2389 BFGS: 1396 19:21:52 -2051.536825 10.5362 BFGS: 1397 19:21:55 -2051.852398 9.6093 BFGS: 1398 19:21:58 -2052.111694 8.2312 BFGS: 1399 19:22:00 -2052.253723 7.6190 BFGS: 1400 19:22:02 -2052.410699 7.0570 BFGS: 1401 19:22:03 -2052.497112 6.9222 BFGS: 1402 19:22:06 -2052.611360 6.7549 BFGS: 1403 19:22:07 -2052.733234 6.5554 BFGS: 1404 19:22:09 -2052.924649 6.5024 BFGS: 1405 19:22:12 -2053.106727 6.5256 BFGS: 1406 19:22:15 -2053.349768 6.4503 BFGS: 1407 19:22:18 -2053.564063 7.5631 BFGS: 1408 19:22:22 -2053.727808 7.6182 BFGS: 1409 19:22:23 -2053.850953 6.5069 BFGS: 1410 19:22:24 -2053.974935 5.8326 BFGS: 1411 19:22:26 -2054.095756 5.7401 BFGS: 1412 19:22:26 -2054.187904 5.6602 BFGS: 1413 19:22:29 -2054.234900 5.6499 BFGS: 1414 19:22:31 -2054.268054 5.6736 BFGS: 1415 19:22:33 -2054.309735 5.6184 BFGS: 1416 19:22:35 -2054.378704 5.2965 BFGS: 1417 19:22:37 -2054.467074 4.5646 BFGS: 1418 19:22:39 -2054.535376 4.6529 BFGS: 1419 19:22:43 -2054.567120 4.9350 BFGS: 1420 19:22:43 -2054.586762 5.0484 BFGS: 1421 19:22:44 -2054.613942 5.2066 BFGS: 1422 19:22:47 -2054.654967 5.3951 BFGS: 1423 19:22:49 -2054.711222 5.6276 BFGS: 1424 19:22:51 -2054.765365 5.7255 BFGS: 1425 19:22:52 -2054.820670 5.8745 BFGS: 1426 19:22:53 -2054.887216 6.0430 BFGS: 1427 19:22:55 -2054.986697 6.0142 BFGS: 1428 19:22:56 -2055.124729 5.7566 BFGS: 1429 19:22:58 -2055.294713 5.4668 BFGS: 1430 19:23:00 -2055.467952 5.6400 BFGS: 1431 19:23:03 -2055.619961 6.1731 BFGS: 1432 19:23:05 -2055.743316 7.0065 BFGS: 1433 19:23:08 -2055.846710 7.7551 BFGS: 1434 19:23:10 -2055.947670 8.2445 BFGS: 1435 19:23:11 -2056.076814 8.4368 BFGS: 1436 19:23:13 -2056.260104 8.2092 BFGS: 1437 19:23:16 -2056.513709 7.7874 BFGS: 1438 19:23:17 -2056.835986 8.1784 BFGS: 1439 19:23:19 -2057.163973 7.6741 BFGS: 1440 19:23:19 -2057.398161 6.8606 BFGS: 1441 19:23:20 -2057.511372 6.1329 BFGS: 1442 19:23:23 -2057.548515 6.3149 BFGS: 1443 19:23:25 -2057.563521 6.6113 BFGS: 1444 19:23:27 -2057.579698 6.7199 BFGS: 1445 19:23:29 -2057.616837 6.8530 BFGS: 1446 19:23:31 -2057.717113 6.9099 BFGS: 1447 19:23:34 -2057.908669 6.8530 BFGS: 1448 19:23:37 -2058.204437 6.5998 BFGS: 1449 19:23:39 -2058.450809 6.7192 BFGS: 1450 19:23:40 -2058.653743 8.2046 BFGS: 1451 19:23:43 -2058.738716 9.4610 BFGS: 1452 19:23:46 -2058.782322 9.9882 BFGS: 1453 19:23:47 -2058.877047 10.7009 BFGS: 1454 19:23:50 -2059.042913 11.1871 BFGS: 1455 19:23:52 -2059.392714 11.2276 BFGS: 1456 19:23:54 -2059.989327 9.8910 BFGS: 1457 19:23:55 -2060.742504 6.9274 BFGS: 1458 19:23:55 -2061.338069 5.5383 BFGS: 1459 19:24:00 -2061.646759 5.3238 BFGS: 1460 19:24:03 -2061.821487 5.0218 BFGS: 1461 19:24:04 -2061.899657 4.5337 BFGS: 1462 19:24:07 -2061.933298 4.3542 BFGS: 1463 19:24:10 -2061.976641 4.5279 BFGS: 1464 19:24:12 -2062.032847 4.4899 BFGS: 1465 19:24:15 -2062.129104 4.5110 BFGS: 1466 19:24:17 -2062.326950 4.8818 BFGS: 1467 19:24:19 -2062.693378 5.3663 BFGS: 1468 19:24:20 -2063.193521 6.0118 BFGS: 1469 19:24:23 -2063.812266 6.2012 BFGS: 1470 19:24:25 -2064.154327 5.9572 BFGS: 1471 19:24:27 -2064.245762 4.8524 BFGS: 1472 19:24:29 -2064.268071 4.6961 BFGS: 1473 19:24:31 -2064.275365 4.6829 BFGS: 1474 19:24:32 -2064.280675 4.8149 BFGS: 1475 19:24:33 -2064.286739 4.9558 BFGS: 1476 19:24:33 -2064.302946 5.1420 BFGS: 1477 19:24:35 -2064.335254 5.4967 BFGS: 1478 19:24:37 -2064.409364 5.6974 BFGS: 1479 19:24:39 -2064.554245 5.9696 BFGS: 1480 19:24:39 -2064.786658 5.1856 BFGS: 1481 19:24:42 -2065.051746 4.4123 BFGS: 1482 19:24:46 -2065.178823 4.6427 BFGS: 1483 19:24:46 -2065.196299 4.7111 BFGS: 1484 19:24:48 -2065.199797 4.6783 BFGS: 1485 19:24:50 -2065.201644 4.7643 BFGS: 1486 19:24:50 -2065.203341 4.8255 BFGS: 1487 19:24:53 -2065.206303 4.9217 BFGS: 1488 19:24:54 -2065.212085 5.0245 BFGS: 1489 19:24:54 -2065.226839 5.1694 BFGS: 1490 19:24:57 -2065.261136 5.3087 BFGS: 1491 19:25:00 -2065.340872 5.3682 BFGS: 1492 19:25:03 -2065.500269 5.1670 BFGS: 1493 19:25:04 -2065.740512 4.4279 BFGS: 1494 19:25:05 -2065.935267 3.4894 BFGS: 1495 19:25:06 -2066.011105 3.9044 BFGS: 1496 19:25:09 -2066.025704 3.8182 BFGS: 1497 19:25:10 -2066.028012 3.7466 BFGS: 1498 19:25:12 -2066.029492 3.6571 BFGS: 1499 19:25:13 -2066.031295 3.6243 BFGS: 1500 19:25:16 -2066.034543 3.5992 BFGS: 1501 19:25:18 -2066.041242 3.6087 BFGS: 1502 19:25:20 -2066.057757 3.6203 BFGS: 1503 19:25:22 -2066.094015 3.6522 BFGS: 1504 19:25:26 -2066.164501 3.8465 BFGS: 1505 19:25:28 -2066.252416 3.4150 BFGS: 1506 19:25:32 -2066.308858 3.0564 BFGS: 1507 19:25:34 -2066.324178 2.5667 BFGS: 1508 19:25:36 -2066.325863 2.3937 BFGS: 1509 19:25:39 -2066.326248 2.3889 BFGS: 1510 19:25:42 -2066.326703 2.3649 BFGS: 1511 19:25:44 -2066.327147 2.3957 BFGS: 1512 19:25:45 -2066.328794 2.4542 BFGS: 1513 19:25:48 -2066.331694 2.5232 BFGS: 1514 19:25:49 -2066.343063 2.6787 BFGS: 1515 19:25:51 -2066.364974 2.8136 BFGS: 1516 19:25:53 -2066.428890 2.9754 BFGS: 1517 19:25:56 -2066.552606 3.0962 BFGS: 1518 19:26:00 -2066.709787 3.5013 BFGS: 1519 19:26:04 -2066.876995 3.2665 BFGS: 1520 19:26:05 -2067.024592 2.4697 BFGS: 1521 19:26:07 -2067.121696 1.1376 BFGS: 1522 19:26:08 -2067.132051 0.7237 BFGS: 1523 19:26:11 -2067.132609 0.6871 BFGS: 1524 19:26:12 -2067.132802 0.6738 BFGS: 1525 19:26:14 -2067.132851 0.6516 BFGS: 1526 19:26:15 -2067.132874 0.6582 BFGS: 1527 19:26:16 -2067.132888 0.6605 BFGS: 1528 19:26:18 -2067.132895 0.6610 BFGS: 1529 19:26:20 -2067.132900 0.6593 BFGS: 1530 19:26:25 -2067.132903 0.6574 BFGS: 1531 19:26:27 -2067.132911 0.6484 BFGS: 1532 19:26:31 -2067.132917 0.6429 BFGS: 1533 19:26:33 -2067.132932 0.6340 BFGS: 1534 19:26:35 -2067.132970 0.6216 BFGS: 1535 19:26:37 -2067.133061 0.6039 BFGS: 1536 19:26:38 -2067.133293 0.5806 BFGS: 1537 19:26:40 -2067.133878 0.5526 BFGS: 1538 19:26:43 -2067.135337 0.5336 BFGS: 1539 19:26:44 -2067.138764 0.5536 BFGS: 1540 19:26:48 -2067.145727 0.6243 BFGS: 1541 19:26:51 -2067.155920 0.6178 BFGS: 1542 19:26:53 -2067.163873 0.3849 BFGS: 1543 19:26:56 -2067.166793 0.1141 BFGS: 1544 19:26:58 -2067.167148 0.0186 BFGS: 1545 19:27:01 -2067.167166 0.0046 BFGS: 1546 19:27:03 -2067.167166 0.0016 BFGS: 1547 19:27:06 -2067.167166 0.0004 BFGS: 1548 19:27:09 -2067.167166 0.0001 BFGS: 1549 19:27:10 -2067.167166 0.0000 BFGS: 1550 19:27:12 -2067.167166 0.0000 BFGS: 1551 19:27:14 -2067.167166 0.0000 BFGS: 1552 19:27:16 -2067.167166 0.0000 BFGS: 1553 19:27:18 -2067.167166 0.0000 BFGS: 1554 19:27:21 -2067.167166 0.0000 BFGS: 1555 19:27:24 -2067.167166 0.0000 BFGS: 1556 19:27:27 -2067.167166 0.0000 BFGS: 1557 19:27:29 -2067.167166 0.0000 BFGS: 1558 19:27:30 -2067.167166 0.0000 BFGS: 1559 19:27:33 -2067.167166 0.0000 Minimization converged after 1559 steps. Maximum force component: 7.442821168515864e-09 eV/Angstrom Maximum stress component: 3.4831967079863473e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.51503174 0.00424734 0.73821439] [0.48496826 0.50424734 0.76178561] [0.48496826 0.99575266 0.26178561] [0.51503174 0.49575266 0.23821439] [0.43382557 0.068292 0.63970141] [0.56617443 0.568292 0.86029859] [0.56617443 0.931708 0.36029859] [0.43382557 0.431708 0.13970141] [0.50360365 0.75478319 0.66456945] [0.49639635 0.25478319 0.83543055] [0.49639635 0.24521681 0.33543055] [0.50360365 0.74521681 0.16456945] [0.4981184 0.86147805 0.75612829] [0.5018816 0.36147805 0.74387171] [0.5018816 0.13852195 0.24387171] [0.4981184 0.63852195 0.25612829] [0.42652054 0.9399017 0.8845132 ] [0.57347946 0.4399017 0.6154868 ] [0.57347946 0.0600983 0.1154868 ] [0.42652054 0.5600983 0.3845132 ] [0.78512686 0.91586117 0.50197599] [0.21487314 0.41586117 0.99802401] [0.21487314 0.08413883 0.49802401] [0.78512686 0.58413883 0.00197599] [0.17811253 0.11489318 0.92071521] [0.82188747 0.61489318 0.57928479] [0.82188747 0.88510682 0.07928479] [0.17811253 0.38510682 0.42071521] [0.26848655 0.58939555 0.64755881] [0.73151345 0.08939555 0.85244119] [0.73151345 0.41060445 0.35244119] [0.26848655 0.91060445 0.14755881] [0.26029339 0.30187567 0.67637994] [0.73970661 0.80187567 0.82362006] [0.73970661 0.69812433 0.32362006] [0.26029339 0.19812433 0.17637994] [0.26918414 0.70606644 0.92384098] [0.73081586 0.20606644 0.57615902] [0.73081586 0.29393356 0.07615902] [0.26918414 0.79393356 0.42384098] [0.21539399 0.89002045 0.71615856] [0.78460601 0.39002045 0.78384144] [0.78460601 0.10997955 0.28384144] [0.21539399 0.60997955 0.21615856]] cellpar = Cell([[2.7627358990708863, -5.647265670725175e-17, 0.2914949945023157], [-3.4787284236920317e-17, 4.461513743834838, 4.603839534111849e-17], [1.9427764905741005, 5.299320744916482e-17, 3.8365310564073916]]) forces = [[-1.37494882e-09 7.44282117e-09 -1.12655852e-09] [ 1.37494882e-09 7.44282117e-09 1.12655852e-09] [ 1.37494882e-09 -7.44282117e-09 1.12655852e-09] [-1.37494882e-09 -7.44282117e-09 -1.12655852e-09] [ 1.46432800e-10 1.73971503e-10 1.90112029e-10] [-1.46432800e-10 1.73971503e-10 -1.90112029e-10] [-1.46432800e-10 -1.73971503e-10 -1.90112029e-10] [ 1.46432800e-10 -1.73971503e-10 1.90112029e-10] [-3.51525023e-10 -1.17209214e-10 -9.53644393e-10] [ 3.51525023e-10 -1.17209214e-10 9.53644393e-10] [ 3.51525023e-10 1.17209214e-10 9.53644393e-10] [-3.51525023e-10 1.17209214e-10 -9.53644393e-10] [-3.49128030e-09 -4.61569043e-09 -2.93790043e-09] [ 3.49128030e-09 -4.61569043e-09 2.93790043e-09] [ 3.49128030e-09 4.61569043e-09 2.93790043e-09] [-3.49128030e-09 4.61569043e-09 -2.93790043e-09] [-9.43972564e-10 1.13848371e-09 7.37517004e-09] [ 9.43972564e-10 1.13848371e-09 -7.37517004e-09] [ 9.43972564e-10 -1.13848371e-09 -7.37517004e-09] [-9.43972564e-10 -1.13848371e-09 7.37517004e-09] [ 2.33323655e-09 -4.95170173e-09 2.06417058e-09] [-2.33323655e-09 -4.95170173e-09 -2.06417058e-09] [-2.33323655e-09 4.95170173e-09 -2.06417058e-09] [ 2.33323655e-09 4.95170173e-09 2.06417058e-09] [ 5.89951210e-09 3.65289129e-09 1.76523527e-09] [-5.89951210e-09 3.65289129e-09 -1.76523527e-09] [-5.89951210e-09 -3.65289129e-09 -1.76523527e-09] [ 5.89951210e-09 -3.65289129e-09 1.76523527e-09] [ 5.66430393e-09 -4.87298671e-09 2.31026973e-09] [-5.66430393e-09 -4.87298671e-09 -2.31026973e-09] [-5.66430393e-09 4.87298671e-09 -2.31026973e-09] [ 5.66430393e-09 4.87298671e-09 2.31026973e-09] [-8.20611671e-10 1.35881642e-09 3.93720214e-09] [ 8.20611671e-10 1.35881642e-09 -3.93720214e-09] [ 8.20611671e-10 -1.35881642e-09 -3.93720214e-09] [-8.20611671e-10 -1.35881642e-09 3.93720214e-09] [-3.93107590e-09 -2.94635332e-09 -4.38715403e-09] [ 3.93107590e-09 -2.94635332e-09 4.38715403e-09] [ 3.93107590e-09 2.94635332e-09 4.38715403e-09] [-3.93107590e-09 2.94635332e-09 -4.38715403e-09] [-2.19449076e-09 -3.13194665e-09 6.37742489e-10] [ 2.19449076e-09 -3.13194665e-09 -6.37742489e-10] [ 2.19449076e-09 3.13194665e-09 -6.37742489e-10] [-2.19449076e-09 3.13194665e-09 6.37742489e-10]] stress = [ 6.69462176e-11 2.73304890e-10 1.44520028e-10 -8.75949914e-28 -3.48319671e-10 -5.37562053e-27] energy per atom = -46.98107195994876 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.18452775 0.03400518 0.71648097] [0.02169292 0.19011122 0.81518258] [0.99278816 0.10183579 0.66258748] [0.18639728 0.299717 0.53239896] [0.31881701 0.32568897 0.63640202] [0.09272055 0.15090972 0.71322946] [0.18061251 0.32889393 0.63639567] [0.2974063 0.77225827 0.39029112] [0.14602876 0.8672569 0.45650707] [0.300219 0.67402942 0.27973053] [0.43628733 0.78329366 0.43730135]] spacegroup = 14 cell = [[7.4799, 0, 0], [0, 6.6173, 0], [2.8122492496718, 0, 9.4101621727641]] ========================================= Step Time Energy fmax BFGS: 0 19:27:43 -245.580254 79.3304 BFGS: 1 19:27:44 -267.487305 36.7013 BFGS: 2 19:27:44 -273.441965 24.0178 BFGS: 3 19:27:45 -270.721073 30.2727 BFGS: 4 19:27:45 -269.622250 33.6925 BFGS: 5 19:27:46 -275.167425 21.7005 BFGS: 6 19:27:46 -273.579220 34.0209 BFGS: 7 19:27:47 -273.379853 36.3751 BFGS: 8 19:27:48 -272.316365 44.4303 BFGS: 9 19:27:49 -271.748972 57.8837 BFGS: 10 19:27:50 -276.507786 21.8202 BFGS: 11 19:27:51 -277.982041 18.1181 BFGS: 12 19:27:51 -281.738799 6.5629 BFGS: 13 19:27:55 -282.272359 19.8074 BFGS: 14 19:27:58 -284.361949 17.9688 BFGS: 15 19:28:01 -286.515683 22.6165 BFGS: 16 19:28:02 -290.628432 18.5383 BFGS: 17 19:28:04 -295.725389 14.1828 BFGS: 18 19:28:05 -300.801761 13.8463 BFGS: 19 19:28:08 -305.234935 11.1238 BFGS: 20 19:28:11 -307.149294 24.0015 BFGS: 21 19:28:14 -309.814522 18.4046 BFGS: 22 19:28:16 -312.637690 10.0114 BFGS: 23 19:28:20 -315.315405 15.2196 BFGS: 24 19:28:24 -317.249732 21.8031 BFGS: 25 19:28:25 -323.299681 15.2675 BFGS: 26 19:28:27 -329.104983 18.6050 BFGS: 27 19:28:28 -334.214638 20.0123 BFGS: 28 19:28:30 -341.659190 19.6523 BFGS: 29 19:28:32 -346.805952 11.7710 BFGS: 30 19:28:33 -351.374284 13.0094 BFGS: 31 19:28:34 -354.944298 20.8498 BFGS: 32 19:28:35 -358.412320 29.6225 BFGS: 33 19:28:37 -361.868497 39.7883 BFGS: 34 19:28:38 -365.338062 50.6323 BFGS: 35 19:28:38 -368.908716 61.7879 BFGS: 36 19:28:39 -372.654377 71.3740 BFGS: 37 19:28:42 -376.409336 77.5439 BFGS: 38 19:28:44 -379.912918 78.7478 BFGS: 39 19:28:45 -383.360768 76.3620 BFGS: 40 19:28:45 -386.823478 71.3591 BFGS: 41 19:28:47 -390.358058 64.7145 BFGS: 42 19:28:48 -393.886415 56.1449 BFGS: 43 19:28:50 -397.396822 46.4978 BFGS: 44 19:28:52 -400.841967 36.7102 BFGS: 45 19:28:53 -404.305444 31.0571 BFGS: 46 19:28:54 -407.729024 43.1040 BFGS: 47 19:28:55 -411.178771 58.4855 BFGS: 48 19:28:57 -414.465606 75.1580 BFGS: 49 19:28:59 -417.370954 92.0884 BFGS: 50 19:29:01 -420.146707 104.6450 BFGS: 51 19:29:03 -422.793848 113.8538 BFGS: 52 19:29:04 -425.461485 116.6983 BFGS: 53 19:29:06 -428.530733 118.0907 BFGS: 54 19:29:08 -431.963841 116.4924 BFGS: 55 19:29:09 -435.293061 113.4458 BFGS: 56 19:29:10 -438.469499 106.9083 BFGS: 57 19:29:11 -441.431230 103.6048 BFGS: 58 19:29:14 -444.630666 97.4766 BFGS: 59 19:29:15 -447.803745 91.7402 BFGS: 60 19:29:18 -451.052713 82.7296 BFGS: 61 19:29:19 -454.232022 73.8009 BFGS: 62 19:29:20 -457.511324 68.9881 BFGS: 63 19:29:22 -460.799725 64.0070 BFGS: 64 19:29:23 -464.197912 59.5259 BFGS: 65 19:29:25 -467.561509 57.5641 BFGS: 66 19:29:28 -471.065542 57.6537 BFGS: 67 19:29:29 -474.389643 57.0206 BFGS: 68 19:29:31 -477.833478 56.0414 BFGS: 69 19:29:32 -481.239343 54.4230 BFGS: 70 19:29:33 -484.671785 51.9511 BFGS: 71 19:29:35 -488.098335 48.3279 BFGS: 72 19:29:36 -491.527123 43.8024 BFGS: 73 19:29:38 -494.951579 45.3145 BFGS: 74 19:29:38 -498.373692 49.7660 BFGS: 75 19:29:40 -501.786863 53.6929 BFGS: 76 19:29:41 -505.182738 56.5161 BFGS: 77 19:29:41 -508.565600 59.2035 BFGS: 78 19:29:42 -511.919121 59.8762 BFGS: 79 19:29:44 -515.239694 61.0488 BFGS: 80 19:29:44 -518.524637 60.9291 BFGS: 81 19:29:47 -521.797484 58.5518 BFGS: 82 19:29:49 -525.120103 61.6170 BFGS: 83 19:29:51 -528.417862 73.2311 BFGS: 84 19:29:52 -531.725190 75.8357 BFGS: 85 19:29:52 -535.018375 81.3526 BFGS: 86 19:29:53 -538.398178 83.9413 BFGS: 87 19:29:54 -542.026069 82.7330 BFGS: 88 19:29:55 -545.713972 83.1664 BFGS: 89 19:29:56 -549.720353 77.1149 BFGS: 90 19:29:57 -553.811360 71.6040 BFGS: 91 19:29:58 -557.790662 65.1915 BFGS: 92 19:30:00 -561.643240 59.3021 BFGS: 93 19:30:01 -565.122782 54.4754 BFGS: 94 19:30:02 -568.437872 49.9605 BFGS: 95 19:30:03 -571.466993 47.2191 BFGS: 96 19:30:03 -574.440766 47.7073 BFGS: 97 19:30:04 -577.272443 47.6408 BFGS: 98 19:30:04 -580.047423 47.4619 BFGS: 99 19:30:05 -582.690406 47.1854 BFGS: 100 19:30:06 -585.253041 46.5461 BFGS: 101 19:30:07 -587.709792 47.7723 BFGS: 102 19:30:07 -590.164136 44.8194 BFGS: 103 19:30:08 -592.692099 46.7552 BFGS: 104 19:30:09 -595.418858 45.1381 BFGS: 105 19:30:10 -598.271093 45.1640 BFGS: 106 19:30:11 -601.233749 42.5942 BFGS: 107 19:30:12 -604.157146 43.7462 BFGS: 108 19:30:12 -607.093598 44.8730 BFGS: 109 19:30:12 -609.867617 45.3958 BFGS: 110 19:30:13 -612.598849 45.8946 BFGS: 111 19:30:15 -615.006777 48.2977 BFGS: 112 19:30:15 -617.361893 49.7041 BFGS: 113 19:30:17 -619.494363 50.6475 BFGS: 114 19:30:17 -621.576409 50.7205 BFGS: 115 19:30:17 -623.577471 51.3838 BFGS: 116 19:30:17 -625.561788 50.9354 BFGS: 117 19:30:18 -627.526234 51.4840 BFGS: 118 19:30:18 -629.482738 51.2259 BFGS: 119 19:30:19 -631.441140 51.1720 BFGS: 120 19:30:21 -633.394666 51.0181 BFGS: 121 19:30:22 -635.353444 50.7533 BFGS: 122 19:30:22 -637.310581 50.4817 BFGS: 123 19:30:23 -639.270296 50.4135 BFGS: 124 19:30:23 -641.228059 51.1703 BFGS: 125 19:30:24 -643.186809 52.0118 BFGS: 126 19:30:24 -645.143934 52.7817 BFGS: 127 19:30:24 -647.098690 53.6660 BFGS: 128 19:30:26 -649.053581 54.4628 BFGS: 129 19:30:26 -651.008708 55.3854 BFGS: 130 19:30:27 -652.961893 56.2879 BFGS: 131 19:30:28 -654.915928 57.2321 BFGS: 132 19:30:29 -656.879157 58.0955 BFGS: 133 19:30:30 -658.868292 59.0047 BFGS: 134 19:30:31 -660.909800 59.7956 BFGS: 135 19:30:32 -663.064891 60.6633 BFGS: 136 19:30:33 -665.401270 61.4308 BFGS: 137 19:30:34 -668.130925 62.1937 BFGS: 138 19:30:35 -671.445474 63.4207 BFGS: 139 19:30:35 -675.003692 62.5299 BFGS: 140 19:30:36 -678.286959 62.3479 BFGS: 141 19:30:37 -680.555722 60.3723 BFGS: 142 19:30:38 -682.614492 58.4170 BFGS: 143 19:30:38 -684.682321 57.7740 BFGS: 144 19:30:39 -686.806019 56.6206 BFGS: 145 19:30:40 -688.987845 56.1877 BFGS: 146 19:30:41 -691.211640 55.2597 BFGS: 147 19:30:43 -693.460684 54.6877 BFGS: 148 19:30:44 -695.712694 53.8005 BFGS: 149 19:30:45 -697.956396 53.0240 BFGS: 150 19:30:46 -700.174384 52.0642 BFGS: 151 19:30:46 -702.355822 51.1614 BFGS: 152 19:30:47 -704.485662 50.1430 BFGS: 153 19:30:47 -706.554711 49.2011 BFGS: 154 19:30:47 -708.550177 48.1849 BFGS: 155 19:30:48 -710.471420 47.2653 BFGS: 156 19:30:48 -712.316811 46.2941 BFGS: 157 19:30:48 -714.094841 45.4407 BFGS: 158 19:30:49 -715.809470 44.5149 BFGS: 159 19:30:50 -717.473974 43.7365 BFGS: 160 19:30:50 -719.096519 42.8630 BFGS: 161 19:30:51 -720.692179 42.1895 BFGS: 162 19:30:51 -722.266348 41.3253 BFGS: 163 19:30:52 -723.834713 40.7962 BFGS: 164 19:30:53 -725.396153 39.8833 BFGS: 165 19:30:53 -726.968965 39.5374 BFGS: 166 19:30:54 -728.544137 38.6040 BFGS: 167 19:30:55 -730.140630 38.2999 BFGS: 168 19:30:55 -731.749038 37.9561 BFGS: 169 19:30:56 -733.379272 39.0237 BFGS: 170 19:30:56 -735.026323 40.1836 BFGS: 171 19:30:57 -736.682045 41.3966 BFGS: 172 19:30:58 -738.337867 42.6523 BFGS: 173 19:30:58 -739.986720 43.9712 BFGS: 174 19:30:59 -741.629922 45.3401 BFGS: 175 19:31:00 -743.265204 46.7643 BFGS: 176 19:31:01 -744.890312 48.2382 BFGS: 177 19:31:02 -746.503324 49.7608 BFGS: 178 19:31:03 -748.102563 51.3250 BFGS: 179 19:31:04 -749.687177 52.9278 BFGS: 180 19:31:05 -751.255137 54.5663 BFGS: 181 19:31:07 -752.806459 56.2172 BFGS: 182 19:31:08 -754.340977 57.8995 BFGS: 183 19:31:10 -755.857668 59.5803 BFGS: 184 19:31:10 -757.356894 61.2728 BFGS: 185 19:31:11 -758.837675 62.9492 BFGS: 186 19:31:11 -760.301457 64.6168 BFGS: 187 19:31:12 -761.747490 66.2520 BFGS: 188 19:31:13 -763.178285 67.8593 BFGS: 189 19:31:13 -764.593078 69.4271 BFGS: 190 19:31:15 -765.996725 70.9501 BFGS: 191 19:31:16 -767.387688 72.4228 BFGS: 192 19:31:19 -768.774493 73.8383 BFGS: 193 19:31:20 -770.158477 75.2102 BFGS: 194 19:31:21 -771.544354 76.5350 BFGS: 195 19:31:22 -772.927823 77.8220 BFGS: 196 19:31:22 -774.307670 79.0175 BFGS: 197 19:31:23 -775.677554 80.1832 BFGS: 198 19:31:24 -777.037821 81.2509 BFGS: 199 19:31:25 -778.374799 82.3044 BFGS: 200 19:31:27 -779.693465 83.2159 BFGS: 201 19:31:28 -780.980722 84.1600 BFGS: 202 19:31:29 -782.256441 84.8884 BFGS: 203 19:31:29 -783.511199 85.7246 BFGS: 204 19:31:31 -784.775254 86.2917 BFGS: 205 19:31:32 -786.038227 86.9966 BFGS: 206 19:31:33 -787.323347 87.4944 BFGS: 207 19:31:34 -788.619804 88.0800 BFGS: 208 19:31:36 -789.934774 88.5655 BFGS: 209 19:31:38 -791.258429 89.0646 BFGS: 210 19:31:40 -792.698755 89.0933 BFGS: 211 19:31:41 -794.420083 90.0137 BFGS: 212 19:31:41 -796.009260 92.6148 BFGS: 213 19:31:42 -799.009376 90.9370 BFGS: 214 19:31:44 -803.797138 89.8047 BFGS: 215 19:31:44 -811.010276 86.2378 BFGS: 216 19:31:45 -815.906838 80.5429 BFGS: 217 19:31:45 -819.366143 77.1315 BFGS: 218 19:31:47 -822.093592 75.3353 BFGS: 219 19:31:47 -824.612401 73.8438 BFGS: 220 19:31:48 -827.047863 72.4347 BFGS: 221 19:31:49 -829.423457 71.0401 BFGS: 222 19:31:50 -831.785224 69.6712 BFGS: 223 19:31:51 -834.124026 68.2933 BFGS: 224 19:31:52 -836.463559 66.9357 BFGS: 225 19:31:54 -838.791459 65.5690 BFGS: 226 19:31:54 -841.121088 64.2218 BFGS: 227 19:31:55 -843.439584 62.8686 BFGS: 228 19:31:56 -845.756457 61.5323 BFGS: 229 19:31:57 -848.060344 60.1849 BFGS: 230 19:31:58 -850.356002 58.8654 BFGS: 231 19:31:58 -852.633896 57.5237 BFGS: 232 19:31:59 -854.895775 56.2212 BFGS: 233 19:31:59 -857.135834 54.8626 BFGS: 234 19:32:00 -859.354803 53.5687 BFGS: 235 19:32:00 -861.555116 52.1530 BFGS: 236 19:32:01 -863.733363 51.6379 BFGS: 237 19:32:02 -865.906369 51.8810 BFGS: 238 19:32:04 -868.067424 51.9789 BFGS: 239 19:32:05 -870.240209 52.1319 BFGS: 240 19:32:06 -872.415385 52.1906 BFGS: 241 19:32:06 -874.590016 52.2379 BFGS: 242 19:32:07 -876.720608 52.1987 BFGS: 243 19:32:08 -878.742488 52.0960 BFGS: 244 19:32:09 -880.575165 51.9008 BFGS: 245 19:32:10 -882.197396 51.6539 BFGS: 246 19:32:11 -883.655037 51.3769 BFGS: 247 19:32:12 -885.006763 51.0758 BFGS: 248 19:32:13 -886.293948 50.7668 BFGS: 249 19:32:14 -887.537607 50.4576 BFGS: 250 19:32:14 -888.750592 50.1613 BFGS: 251 19:32:15 -889.937694 49.8818 BFGS: 252 19:32:15 -891.105957 49.6237 BFGS: 253 19:32:16 -892.252371 49.3782 BFGS: 254 19:32:17 -893.384481 49.1621 BFGS: 255 19:32:18 -894.489326 48.9505 BFGS: 256 19:32:19 -895.578773 48.7564 BFGS: 257 19:32:20 -896.636729 48.5178 BFGS: 258 19:32:21 -897.690635 48.2238 BFGS: 259 19:32:24 -898.726460 47.8082 BFGS: 260 19:32:25 -899.765185 47.3043 BFGS: 261 19:32:26 -900.783488 46.7351 BFGS: 262 19:32:28 -901.790992 46.1497 BFGS: 263 19:32:29 -902.775524 45.5554 BFGS: 264 19:32:29 -903.743258 44.9802 BFGS: 265 19:32:30 -904.690552 44.4342 BFGS: 266 19:32:31 -905.621629 43.9206 BFGS: 267 19:32:32 -906.535778 43.4390 BFGS: 268 19:32:33 -907.436860 42.9877 BFGS: 269 19:32:33 -908.323973 42.5663 BFGS: 270 19:32:34 -909.200960 42.1717 BFGS: 271 19:32:34 -910.066840 41.7966 BFGS: 272 19:32:34 -910.924272 41.4438 BFGS: 273 19:32:35 -911.771779 41.1045 BFGS: 274 19:32:36 -912.611920 40.7847 BFGS: 275 19:32:37 -913.443061 40.4699 BFGS: 276 19:32:39 -914.267344 40.1707 BFGS: 277 19:32:39 -915.083023 39.8742 BFGS: 278 19:32:39 -915.891388 39.5886 BFGS: 279 19:32:41 -916.691819 39.3030 BFGS: 280 19:32:41 -917.485054 39.0243 BFGS: 281 19:32:43 -918.270818 39.0254 BFGS: 282 19:32:44 -919.049427 39.0971 BFGS: 283 19:32:44 -919.820902 39.1852 BFGS: 284 19:32:46 -920.585506 39.2684 BFGS: 285 19:32:46 -921.343684 39.3620 BFGS: 286 19:32:47 -922.095546 39.4491 BFGS: 287 19:32:48 -922.841916 39.5414 BFGS: 288 19:32:49 -923.582892 39.6254 BFGS: 289 19:32:50 -924.319684 39.7105 BFGS: 290 19:32:51 -925.052220 39.7857 BFGS: 291 19:32:51 -925.782001 39.8593 BFGS: 292 19:32:52 -926.509037 39.9210 BFGS: 293 19:32:53 -927.235009 39.9780 BFGS: 294 19:32:54 -927.960009 40.0225 BFGS: 295 19:32:55 -928.685709 40.0629 BFGS: 296 19:32:56 -929.412262 40.0917 BFGS: 297 19:32:58 -930.140858 40.1212 BFGS: 298 19:32:59 -930.872001 40.1391 BFGS: 299 19:33:00 -931.607495 40.1576 BFGS: 300 19:33:01 -932.346846 40.1712 BFGS: 301 19:33:01 -933.091992 40.1919 BFGS: 302 19:33:02 -933.842200 40.2178 BFGS: 303 19:33:03 -934.597133 40.2723 BFGS: 304 19:33:05 -935.356167 40.3538 BFGS: 305 19:33:07 -936.123831 40.4885 BFGS: 306 19:33:08 -936.923080 40.5881 BFGS: 307 19:33:08 -937.828746 40.2459 BFGS: 308 19:33:08 -938.733704 39.9709 BFGS: 309 19:33:09 -939.504641 39.6985 BFGS: 310 19:33:09 -941.002684 38.8845 BFGS: 311 19:33:11 -942.660880 38.0189 BFGS: 312 19:33:13 -944.504709 36.9254 BFGS: 313 19:33:15 -946.754852 40.3030 BFGS: 314 19:33:16 -948.819622 39.1262 BFGS: 315 19:33:18 -950.807021 39.4128 BFGS: 316 19:33:20 -952.747580 39.7547 BFGS: 317 19:33:21 -954.662760 40.0344 BFGS: 318 19:33:22 -956.549008 40.1975 BFGS: 319 19:33:24 -958.379886 40.1957 BFGS: 320 19:33:25 -960.129703 40.0092 BFGS: 321 19:33:26 -961.780204 39.6535 BFGS: 322 19:33:27 -963.339199 39.1476 BFGS: 323 19:33:28 -964.818668 38.5169 BFGS: 324 19:33:28 -966.227175 37.7811 BFGS: 325 19:33:29 -967.582756 36.9630 BFGS: 326 19:33:30 -968.889956 36.0765 BFGS: 327 19:33:32 -970.162400 35.1425 BFGS: 328 19:33:34 -971.398199 34.1755 BFGS: 329 19:33:35 -972.619367 33.3752 BFGS: 330 19:33:36 -973.799827 33.8980 BFGS: 331 19:33:37 -975.000352 34.4965 BFGS: 332 19:33:38 -976.114294 34.8690 BFGS: 333 19:33:38 -977.338864 35.6113 BFGS: 334 19:33:39 -978.395186 35.7995 BFGS: 335 19:33:40 -979.557981 36.3806 BFGS: 336 19:33:41 -980.639074 36.6148 BFGS: 337 19:33:42 -981.747217 36.9551 BFGS: 338 19:33:44 -982.820752 37.0804 BFGS: 339 19:33:44 -983.897582 37.2866 BFGS: 340 19:33:45 -984.938818 37.1683 BFGS: 341 19:33:47 -985.977941 37.3679 BFGS: 342 19:33:48 -986.973390 36.9604 BFGS: 343 19:33:49 -987.950278 36.9330 BFGS: 344 19:33:49 -988.903030 36.5448 BFGS: 345 19:33:52 -989.819543 36.2143 BFGS: 346 19:33:53 -990.731242 35.7564 BFGS: 347 19:33:54 -991.603329 35.2830 BFGS: 348 19:33:56 -992.478539 34.7379 BFGS: 349 19:33:57 -993.325658 34.1931 BFGS: 350 19:33:58 -994.172854 33.5930 BFGS: 351 19:34:00 -995.010129 33.0167 BFGS: 352 19:34:00 -995.846301 32.4084 BFGS: 353 19:34:01 -996.683842 33.2761 BFGS: 354 19:34:02 -997.519333 34.7964 BFGS: 355 19:34:03 -998.362108 36.2960 BFGS: 356 19:34:03 -999.202986 37.7840 BFGS: 357 19:34:04 -1000.058499 39.2322 BFGS: 358 19:34:05 -1000.905756 40.6783 BFGS: 359 19:34:06 -1001.781418 42.0567 BFGS: 360 19:34:07 -1002.636474 43.4537 BFGS: 361 19:34:07 -1003.534726 44.7592 BFGS: 362 19:34:07 -1004.408506 46.0952 BFGS: 363 19:34:09 -1005.326833 47.3313 BFGS: 364 19:34:10 -1006.233582 48.5826 BFGS: 365 19:34:10 -1007.178679 49.7631 BFGS: 366 19:34:11 -1008.128742 50.9304 BFGS: 367 19:34:12 -1009.112130 52.0420 BFGS: 368 19:34:13 -1010.109978 53.1258 BFGS: 369 19:34:14 -1011.140942 54.1701 BFGS: 370 19:34:15 -1012.190525 55.1755 BFGS: 371 19:34:16 -1013.271371 56.1480 BFGS: 372 19:34:17 -1014.372796 57.0740 BFGS: 373 19:34:18 -1015.505673 57.9735 BFGS: 374 19:34:19 -1016.656492 58.8154 BFGS: 375 19:34:20 -1017.830994 59.6128 BFGS: 376 19:34:21 -1019.021484 60.3132 BFGS: 377 19:34:22 -1020.224967 60.9572 BFGS: 378 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-1899.426261 21.5121 BFGS: 1394 19:56:43 -1900.024804 19.3545 BFGS: 1395 19:56:43 -1900.593586 17.3795 BFGS: 1396 19:56:45 -1901.126512 15.3236 BFGS: 1397 19:56:46 -1901.618373 13.6310 BFGS: 1398 19:56:48 -1902.066736 13.2638 BFGS: 1399 19:56:50 -1902.469009 13.1271 BFGS: 1400 19:56:52 -1902.816627 13.3255 BFGS: 1401 19:56:54 -1903.115279 13.5667 BFGS: 1402 19:56:56 -1903.352578 13.8207 BFGS: 1403 19:56:58 -1903.544224 14.1633 BFGS: 1404 19:57:00 -1903.676084 14.4683 BFGS: 1405 19:57:03 -1903.772963 15.0922 BFGS: 1406 19:57:04 -1903.837448 15.0367 BFGS: 1407 19:57:07 -1903.920547 16.0217 BFGS: 1408 19:57:08 -1904.036967 15.9102 BFGS: 1409 19:57:10 -1904.104413 15.4795 BFGS: 1410 19:57:12 -1904.135325 15.1950 BFGS: 1411 19:57:14 -1904.185686 14.6285 BFGS: 1412 19:57:17 -1904.241288 14.3675 BFGS: 1413 19:57:20 -1904.302941 13.9948 BFGS: 1414 19:57:22 -1904.361888 13.8681 BFGS: 1415 19:57:23 -1904.421381 13.8620 BFGS: 1416 19:57:25 -1904.481908 13.9007 BFGS: 1417 19:57:27 -1904.561080 13.5720 BFGS: 1418 19:57:28 -1904.642367 13.2196 BFGS: 1419 19:57:32 -1904.726192 12.8724 BFGS: 1420 19:57:35 -1904.818077 12.5173 BFGS: 1421 19:57:36 -1904.925050 12.1438 BFGS: 1422 19:57:38 -1905.054332 11.7684 BFGS: 1423 19:57:40 -1905.216622 12.7194 BFGS: 1424 19:57:42 -1905.427021 13.8949 BFGS: 1425 19:57:45 -1905.706271 15.1700 BFGS: 1426 19:57:47 -1906.077554 16.4657 BFGS: 1427 19:57:51 -1906.578178 17.7616 BFGS: 1428 19:57:53 -1907.223494 18.8610 BFGS: 1429 19:57:56 -1908.037595 19.8108 BFGS: 1430 19:57:58 -1909.060002 20.3151 BFGS: 1431 19:58:00 -1910.307462 20.6745 BFGS: 1432 19:58:02 -1911.760683 20.0592 BFGS: 1433 19:58:04 -1913.509968 19.8817 BFGS: 1434 19:58:06 -1915.317105 16.3549 BFGS: 1435 19:58:08 -1916.895856 20.8622 BFGS: 1436 19:58:10 -1919.362041 12.4661 BFGS: 1437 19:58:11 -1921.731807 11.1214 BFGS: 1438 19:58:11 -1924.018735 13.6898 BFGS: 1439 19:58:14 -1926.058837 17.6894 BFGS: 1440 19:58:16 -1927.851739 21.4353 BFGS: 1441 19:58:17 -1929.446415 25.5334 BFGS: 1442 19:58:18 -1930.959891 28.4628 BFGS: 1443 19:58:19 -1932.460060 32.3172 BFGS: 1444 19:58:22 -1933.790095 34.5002 BFGS: 1445 19:58:22 -1935.146917 36.7152 BFGS: 1446 19:58:23 -1936.456455 38.2800 BFGS: 1447 19:58:26 -1937.774877 39.5439 BFGS: 1448 19:58:30 -1939.124704 40.5548 BFGS: 1449 19:58:31 -1940.500803 41.2156 BFGS: 1450 19:58:32 -1941.883618 41.9592 BFGS: 1451 19:58:34 -1943.327732 42.1946 BFGS: 1452 19:58:35 -1944.736506 42.7820 BFGS: 1453 19:58:37 -1946.241290 42.8398 BFGS: 1454 19:58:40 -1947.666670 43.2317 BFGS: 1455 19:58:43 -1949.240150 43.2044 BFGS: 1456 19:58:44 -1950.718612 43.3614 BFGS: 1457 19:58:46 -1952.282427 43.4529 BFGS: 1458 19:58:49 -1953.847867 43.3606 BFGS: 1459 19:58:51 -1955.444605 43.3802 BFGS: 1460 19:58:54 -1957.033015 43.1211 BFGS: 1461 19:58:55 -1958.683004 42.9544 BFGS: 1462 19:58:59 -1960.224028 42.5705 BFGS: 1463 19:59:01 -1961.959248 41.9145 BFGS: 1464 19:59:01 -1963.402344 41.4425 BFGS: 1465 19:59:04 -1965.173949 39.9211 BFGS: 1466 19:59:07 -1966.526412 39.2132 BFGS: 1467 19:59:09 -1968.155556 37.0770 BFGS: 1468 19:59:13 -1969.456553 35.7701 BFGS: 1469 19:59:14 -1970.835834 33.6330 BFGS: 1470 19:59:15 -1972.027748 32.0080 BFGS: 1471 19:59:17 -1973.193553 30.2327 BFGS: 1472 19:59:18 -1974.238311 28.9022 BFGS: 1473 19:59:19 -1975.224663 27.8171 BFGS: 1474 19:59:21 -1976.157332 27.0756 BFGS: 1475 19:59:22 -1977.018694 26.7455 BFGS: 1476 19:59:25 -1977.876950 26.6013 BFGS: 1477 19:59:27 -1978.701320 26.7482 BFGS: 1478 19:59:29 -1979.537828 27.0299 BFGS: 1479 19:59:32 -1980.373643 27.3931 BFGS: 1480 19:59:34 -1981.282816 27.7369 BFGS: 1481 19:59:36 -1982.221195 28.0090 BFGS: 1482 19:59:38 -1983.305378 28.6993 BFGS: 1483 19:59:41 -1984.400123 29.6085 BFGS: 1484 19:59:43 -1985.535737 31.1861 BFGS: 1485 19:59:47 -1987.233071 25.1881 BFGS: 1486 19:59:48 -1989.237689 23.8735 BFGS: 1487 19:59:50 -1990.881006 23.6162 BFGS: 1488 19:59:52 -1992.324825 24.0399 BFGS: 1489 19:59:54 -1993.573680 25.3068 BFGS: 1490 19:59:57 -1994.747124 27.5697 BFGS: 1491 19:59:59 -1995.890780 29.5664 BFGS: 1492 19:59:59 -1997.074699 32.7999 BFGS: 1493 20:00:02 -1998.349884 34.3267 BFGS: 1494 20:00:06 -1999.687591 37.5866 BFGS: 1495 20:00:08 -2001.157311 39.6274 BFGS: 1496 20:00:10 -2002.725378 42.5267 BFGS: 1497 20:00:11 -2004.407931 45.0968 BFGS: 1498 20:00:13 -2006.193336 47.8895 BFGS: 1499 20:00:15 -2008.082770 50.1914 BFGS: 1500 20:00:17 -2010.080800 51.9069 BFGS: 1501 20:00:18 -2012.135965 51.9867 BFGS: 1502 20:00:21 -2014.354466 50.1219 BFGS: 1503 20:00:22 -2016.635316 39.9112 BFGS: 1504 20:00:24 -2019.208375 41.1981 BFGS: 1505 20:00:25 -2024.134534 39.6876 BFGS: 1506 20:00:29 -2028.557456 31.6433 BFGS: 1507 20:00:31 -2031.032209 25.8207 BFGS: 1508 20:00:34 -2033.624725 19.6271 BFGS: 1509 20:00:36 -2035.310032 19.2408 BFGS: 1510 20:00:38 -2037.115538 20.3788 BFGS: 1511 20:00:40 -2038.454933 21.3450 BFGS: 1512 20:00:42 -2039.763167 21.1804 BFGS: 1513 20:00:44 -2040.843906 20.7035 BFGS: 1514 20:00:45 -2041.784739 19.4967 BFGS: 1515 20:00:48 -2042.546660 17.9303 BFGS: 1516 20:00:53 -2043.143933 15.9051 BFGS: 1517 20:00:56 -2043.586119 13.8962 BFGS: 1518 20:00:59 -2043.927291 12.1466 BFGS: 1519 20:01:02 -2044.216707 11.7302 BFGS: 1520 20:01:04 -2044.664422 12.9812 BFGS: 1521 20:01:06 -2045.132663 14.0286 BFGS: 1522 20:01:08 -2045.715395 15.6579 BFGS: 1523 20:01:09 -2046.238790 16.7530 BFGS: 1524 20:01:11 -2046.727241 16.5411 BFGS: 1525 20:01:14 -2047.233484 15.1379 BFGS: 1526 20:01:17 -2047.733742 13.0252 BFGS: 1527 20:01:19 -2048.088714 11.5890 BFGS: 1528 20:01:20 -2048.369261 12.3105 BFGS: 1529 20:01:21 -2048.526546 12.9885 BFGS: 1530 20:01:23 -2048.639453 13.5203 BFGS: 1531 20:01:26 -2048.733118 13.7873 BFGS: 1532 20:01:28 -2048.794775 13.8230 BFGS: 1533 20:01:31 -2048.853024 13.8815 BFGS: 1534 20:01:34 -2048.895492 13.8310 BFGS: 1535 20:01:37 -2048.923059 13.8236 BFGS: 1536 20:01:39 -2048.939695 13.8186 BFGS: 1537 20:01:40 -2048.951046 13.8912 BFGS: 1538 20:01:43 -2048.960623 13.9100 BFGS: 1539 20:01:46 -2048.970576 13.9133 BFGS: 1540 20:01:48 -2048.981660 13.8776 BFGS: 1541 20:01:52 -2048.995632 13.8218 BFGS: 1542 20:01:54 -2049.013328 13.7875 BFGS: 1543 20:01:55 -2049.042223 13.8030 BFGS: 1544 20:01:57 -2049.089400 13.9334 BFGS: 1545 20:01:59 -2049.167167 14.2364 BFGS: 1546 20:02:00 -2049.278492 14.4484 BFGS: 1547 20:02:01 -2049.428599 14.4516 BFGS: 1548 20:02:05 -2049.628957 14.1529 BFGS: 1549 20:02:07 -2049.913886 13.9685 BFGS: 1550 20:02:10 -2050.330854 14.2784 BFGS: 1551 20:02:11 -2050.952908 14.6616 BFGS: 1552 20:02:13 -2051.859685 15.3800 BFGS: 1553 20:02:17 -2052.831947 13.4556 BFGS: 1554 20:02:20 -2053.515366 13.9382 BFGS: 1555 20:02:22 -2054.405820 12.4978 BFGS: 1556 20:02:26 -2055.220329 12.6329 BFGS: 1557 20:02:27 -2055.956426 11.5254 BFGS: 1558 20:02:30 -2056.586870 11.9404 BFGS: 1559 20:02:33 -2057.205619 11.3902 BFGS: 1560 20:02:35 -2057.785680 11.4446 BFGS: 1561 20:02:38 -2058.380115 11.4053 BFGS: 1562 20:02:41 -2058.922486 11.3415 BFGS: 1563 20:02:43 -2059.426723 11.2110 BFGS: 1564 20:02:45 -2059.900904 11.6168 BFGS: 1565 20:02:46 -2060.350868 11.5279 BFGS: 1566 20:02:49 -2060.882473 11.8830 BFGS: 1567 20:02:51 -2061.730702 11.7301 BFGS: 1568 20:02:53 -2062.464689 11.1991 BFGS: 1569 20:02:54 -2063.207651 8.9752 BFGS: 1570 20:02:55 -2063.853874 7.8553 BFGS: 1571 20:02:56 -2064.520451 7.0778 BFGS: 1572 20:02:58 -2065.157323 7.3037 BFGS: 1573 20:03:00 -2065.802628 6.9147 BFGS: 1574 20:03:02 -2066.447224 6.0495 BFGS: 1575 20:03:03 -2067.118898 5.7429 BFGS: 1576 20:03:06 -2067.795603 4.3509 BFGS: 1577 20:03:07 -2068.021822 3.0181 BFGS: 1578 20:03:10 -2068.234625 2.1392 BFGS: 1579 20:03:10 -2068.322629 1.6893 BFGS: 1580 20:03:14 -2068.388970 1.7768 BFGS: 1581 20:03:14 -2068.425552 1.1527 BFGS: 1582 20:03:15 -2068.441237 0.8436 BFGS: 1583 20:03:18 -2068.447581 0.9028 BFGS: 1584 20:03:20 -2068.451369 0.8922 BFGS: 1585 20:03:22 -2068.453825 0.8788 BFGS: 1586 20:03:25 -2068.455297 0.8617 BFGS: 1587 20:03:26 -2068.456349 0.8829 BFGS: 1588 20:03:27 -2068.456945 0.8736 BFGS: 1589 20:03:31 -2068.457422 0.8894 BFGS: 1590 20:03:33 -2068.457861 0.8859 BFGS: 1591 20:03:34 -2068.458284 0.8874 BFGS: 1592 20:03:36 -2068.458638 0.8800 BFGS: 1593 20:03:37 -2068.458949 0.8800 BFGS: 1594 20:03:40 -2068.459240 0.8767 BFGS: 1595 20:03:41 -2068.459485 0.8832 BFGS: 1596 20:03:44 -2068.459675 0.8933 BFGS: 1597 20:03:47 -2068.459772 0.9004 BFGS: 1598 20:03:49 -2068.459832 0.9085 BFGS: 1599 20:03:50 -2068.459858 0.9089 BFGS: 1600 20:03:53 -2068.459886 0.9096 BFGS: 1601 20:03:55 -2068.459892 0.9098 BFGS: 1602 20:03:58 -2068.459907 0.9106 BFGS: 1603 20:04:01 -2068.459923 0.9121 BFGS: 1604 20:04:03 -2068.459956 0.9155 BFGS: 1605 20:04:04 -2068.459999 0.9197 BFGS: 1606 20:04:06 -2068.460063 0.9246 BFGS: 1607 20:04:07 -2068.460167 0.9295 BFGS: 1608 20:04:08 -2068.460384 0.9353 BFGS: 1609 20:04:09 -2068.460881 0.9396 BFGS: 1610 20:04:10 -2068.461962 0.9425 BFGS: 1611 20:04:11 -2068.465069 1.0191 BFGS: 1612 20:04:14 -2068.471384 1.0982 BFGS: 1613 20:04:16 -2068.483233 1.0268 BFGS: 1614 20:04:18 -2068.497580 0.7777 BFGS: 1615 20:04:22 -2068.506401 0.5311 BFGS: 1616 20:04:24 -2068.508573 0.2814 BFGS: 1617 20:04:27 -2068.508818 0.2671 BFGS: 1618 20:04:29 -2068.508858 0.2634 BFGS: 1619 20:04:30 -2068.508876 0.2642 BFGS: 1620 20:04:32 -2068.508885 0.2651 BFGS: 1621 20:04:34 -2068.508889 0.2652 BFGS: 1622 20:04:35 -2068.508892 0.2647 BFGS: 1623 20:04:38 -2068.508893 0.2636 BFGS: 1624 20:04:40 -2068.508894 0.2640 BFGS: 1625 20:04:42 -2068.508894 0.2649 BFGS: 1626 20:04:43 -2068.508895 0.2647 BFGS: 1627 20:04:45 -2068.508896 0.2641 BFGS: 1628 20:04:47 -2068.508905 0.2605 BFGS: 1629 20:04:49 -2068.508921 0.2592 BFGS: 1630 20:04:51 -2068.508972 0.2573 BFGS: 1631 20:04:52 -2068.509095 0.2568 BFGS: 1632 20:04:54 -2068.509307 0.2522 BFGS: 1633 20:04:56 -2068.510657 0.2584 BFGS: 1634 20:04:59 -2068.512688 0.3007 BFGS: 1635 20:05:03 -2068.516058 0.3249 BFGS: 1636 20:05:05 -2068.518529 0.2024 BFGS: 1637 20:05:07 -2068.519320 0.0539 BFGS: 1638 20:05:08 -2068.519400 0.0066 BFGS: 1639 20:05:10 -2068.519402 0.0017 BFGS: 1640 20:05:12 -2068.519402 0.0005 BFGS: 1641 20:05:13 -2068.519402 0.0002 BFGS: 1642 20:05:13 -2068.519402 0.0001 BFGS: 1643 20:05:14 -2068.519402 0.0000 BFGS: 1644 20:05:17 -2068.519402 0.0000 BFGS: 1645 20:05:18 -2068.519402 0.0000 BFGS: 1646 20:05:20 -2068.519402 0.0000 BFGS: 1647 20:05:22 -2068.519402 0.0000 BFGS: 1648 20:05:22 -2068.519402 0.0000 BFGS: 1649 20:05:25 -2068.519402 0.0000 BFGS: 1650 20:05:27 -2068.519402 0.0000 BFGS: 1651 20:05:30 -2068.519402 0.0000 Minimization converged after 1651 steps. Maximum force component: 6.860794930872021e-09 eV/Angstrom Maximum stress component: 6.276909235310667e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.02371101 0.86432448 0.67709329] [0.97628899 0.36432448 0.82290671] [0.97628899 0.13567552 0.32290671] [0.02371101 0.63567552 0.17709329] [0.11131312 0.00586897 0.66328003] [0.88868688 0.50586897 0.83671997] [0.88868688 0.99413103 0.33671997] [0.11131312 0.49413103 0.16328003] [0.98921395 0.09208645 0.78694884] [0.01078605 0.59208645 0.71305116] [0.01078605 0.90791355 0.21305116] [0.98921395 0.40791355 0.28694884] [0.94274525 0.67972097 0.68652128] [0.05725475 0.17972097 0.81347872] [0.05725475 0.32027903 0.31347872] [0.94274525 0.82027903 0.18652128] [0.08158436 0.68656509 0.53207206] [0.91841564 0.18656509 0.96792794] [0.91841564 0.31343491 0.46792794] [0.08158436 0.81343491 0.03207206] [0.80403028 0.96385676 0.91557381] [0.19596972 0.46385676 0.58442619] [0.19596972 0.03614324 0.08442619] [0.80403028 0.53614324 0.41557381] [0.26319337 0.95145019 0.34956521] [0.73680663 0.45145019 0.15043479] [0.73680663 0.04854981 0.65043479] [0.26319337 0.54854981 0.84956521] [0.98128494 0.75334386 0.93977108] [0.01871506 0.25334386 0.56022892] [0.01871506 0.24665614 0.06022892] [0.98128494 0.74665614 0.43977108] [0.44521052 0.07585183 0.9399513 ] [0.55478948 0.57585183 0.5600487 ] [0.55478948 0.92414817 0.0600487 ] [0.44521052 0.42414817 0.4399513 ] [0.75118072 0.01602066 0.32383576] [0.24881928 0.51602066 0.17616424] [0.24881928 0.98397934 0.67616424] [0.75118072 0.48397934 0.82383576] [0.56489099 0.92772398 0.31958942] [0.43510901 0.42772398 0.18041058] [0.43510901 0.07227602 0.68041058] [0.56489099 0.57227602 0.81958942]] cellpar = Cell([[6.67148761435515, -6.65513854475081e-17, 0.04734347857721167], [-1.984141323100732e-17, 2.201746333820839, 4.9706728323817485e-17], [3.2397025857075312, 1.083919567439668e-16, 3.1612286610122724]]) forces = [[-2.18910782e-09 -4.73688627e-10 5.74469463e-09] [ 2.18910782e-09 -4.73688627e-10 -5.74469463e-09] [ 2.18910782e-09 4.73688627e-10 -5.74469463e-09] [-2.18910782e-09 4.73688627e-10 5.74469463e-09] [-1.39801117e-10 3.08232835e-09 5.20161904e-11] [ 1.39801117e-10 3.08232835e-09 -5.20161904e-11] [ 1.39801117e-10 -3.08232835e-09 -5.20161904e-11] [-1.39801117e-10 -3.08232835e-09 5.20161904e-11] [-2.31820848e-09 -1.30251125e-09 3.77751291e-09] [ 2.31820848e-09 -1.30251125e-09 -3.77751291e-09] [ 2.31820848e-09 1.30251125e-09 -3.77751291e-09] [-2.31820848e-09 1.30251125e-09 3.77751291e-09] [-3.84081650e-09 3.67910221e-10 7.81033891e-10] [ 3.84081650e-09 3.67910221e-10 -7.81033891e-10] [ 3.84081650e-09 -3.67910221e-10 -7.81033891e-10] [-3.84081650e-09 -3.67910221e-10 7.81033891e-10] [ 4.10204965e-09 -2.94470737e-09 3.96589518e-09] [-4.10204965e-09 -2.94470737e-09 -3.96589518e-09] [-4.10204965e-09 2.94470737e-09 -3.96589518e-09] [ 4.10204965e-09 2.94470737e-09 3.96589518e-09] [ 6.41665322e-09 1.69012208e-09 -6.86079493e-09] [-6.41665322e-09 1.69012208e-09 6.86079493e-09] [-6.41665322e-09 -1.69012208e-09 6.86079493e-09] [ 6.41665322e-09 -1.69012208e-09 -6.86079493e-09] [ 5.39691696e-09 -2.65675471e-09 -4.92715805e-09] [-5.39691696e-09 -2.65675471e-09 4.92715805e-09] [-5.39691696e-09 2.65675471e-09 4.92715805e-09] [ 5.39691696e-09 2.65675471e-09 -4.92715805e-09] [-2.62585715e-09 3.92877742e-09 -6.44626543e-09] [ 2.62585715e-09 3.92877742e-09 6.44626543e-09] [ 2.62585715e-09 -3.92877742e-09 6.44626543e-09] [-2.62585715e-09 -3.92877742e-09 -6.44626543e-09] [ 4.50394094e-09 2.62640020e-09 -1.46121125e-09] [-4.50394094e-09 2.62640020e-09 1.46121125e-09] [-4.50394094e-09 -2.62640020e-09 1.46121125e-09] [ 4.50394094e-09 -2.62640020e-09 -1.46121125e-09] [-1.18494144e-09 -8.85633246e-10 -5.75501264e-10] [ 1.18494144e-09 -8.85633246e-10 5.75501264e-10] [ 1.18494144e-09 8.85633246e-10 5.75501264e-10] [-1.18494144e-09 8.85633246e-10 -5.75501264e-10] [ 2.11826467e-09 1.07976908e-09 9.43787889e-10] [-2.11826467e-09 1.07976908e-09 -9.43787889e-10] [-2.11826467e-09 -1.07976908e-09 -9.43787889e-10] [ 2.11826467e-09 -1.07976908e-09 9.43787889e-10]] stress = [-6.27690924e-10 -6.57424139e-11 2.12158550e-10 -6.18049598e-26 -1.74455653e-10 4.39045764e-26] energy per atom = -47.01180459944348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1