element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_oP16_31_a_2a2b_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['5.2282', '0.96249187', '1.0421177', '0.82537223', '0.0035589209', '0.57923706', '0.33836425', '0.067097036', '0.97175359', '0.77726372', '0.29325269', '0.8411144', '0.86136555', '0.37473669', '0.80742316', '0.72586519', '0.91629858'] Parameter values for parameter set 1: ['5.6561', '0.81763052', '0.90436873', '0.85244678', '0.0065713688', '0.52247244', '0.31589736', '0.11783573', '0.0092184157', '0.74399625', '0.30315226', '0.85344566', '0.8169988', '0.40264991', '0.82266434', '0.7598265', '0.89943039'] Parameter values for parameter set 2: ['5.4039', '0.90932475', '0.95144248', '0.82095887', '0.99531916', '0.56331613', '0.34740753', '0.068901032', '0.96536255', '0.76655011', '0.30167565', '0.84644677', '0.85111053', '0.389289', '0.81423057', '0.72029159', '0.90032855'] Parameter values for parameter set 3: ['5.5724', '0.86122676', '0.93026344', '0.83111702', '0.0073879996', '0.55243661', '0.34592823', '0.085745371', '0.98352483', '0.76210457', '0.30919025', '0.85089918', '0.84428987', '0.3991179', '0.82011673', '0.72963395', '0.91141644'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.82537223 0.00355892] [0. 0.57923706 0.33836425] [0. 0.06709704 0.97175359] [0.8411144 0.86136555 0.37473669] [0.80742316 0.72586519 0.91629858] [0. 0.77726372 0.29325269]] spacegroup = 31 cell = [[5.2282, 0, 0], [0, 5.0321, 0], [0, 0, 5.4484]] ========================================= Step Time Energy fmax BFGS: 0 13:28:38 -73.219559 7.5375 BFGS: 1 13:28:38 -73.987854 26.1368 BFGS: 2 13:28:38 -74.049091 13.7983 BFGS: 3 13:28:38 -73.187323 28.6615 BFGS: 4 13:28:38 -74.852391 8.7471 BFGS: 5 13:28:39 -74.920952 10.5857 BFGS: 6 13:28:39 -74.872763 16.1466 BFGS: 7 13:28:39 -75.288801 6.1751 BFGS: 8 13:28:39 -74.358212 13.4529 BFGS: 9 13:28:39 -75.469076 1.3786 BFGS: 10 13:28:39 -75.496830 1.3959 BFGS: 11 13:28:40 -75.526241 0.7068 BFGS: 12 13:28:40 -75.657406 2.1808 BFGS: 13 13:28:40 -75.772691 3.4572 BFGS: 14 13:28:40 -75.882643 4.4009 BFGS: 15 13:28:40 -75.991985 5.0974 BFGS: 16 13:28:40 -76.105669 5.5867 BFGS: 17 13:28:40 -76.227396 6.2711 BFGS: 18 13:28:40 -76.356340 6.8656 BFGS: 19 13:28:40 -76.495360 7.3672 BFGS: 20 13:28:40 -76.640604 7.8231 BFGS: 21 13:28:40 -76.795933 8.2081 BFGS: 22 13:28:41 -76.960552 8.5318 BFGS: 23 13:28:41 -77.137581 8.7952 BFGS: 24 13:28:42 -77.327101 9.0142 BFGS: 25 13:28:42 -77.530440 9.1904 BFGS: 26 13:28:42 -77.747910 9.3332 BFGS: 27 13:28:42 -77.979149 9.4518 BFGS: 28 13:28:43 -78.223728 9.5529 BFGS: 29 13:28:43 -78.480735 9.7987 BFGS: 30 13:28:43 -78.748944 10.2720 BFGS: 31 13:28:44 -79.026850 10.7592 BFGS: 32 13:28:44 -79.312618 11.2669 BFGS: 33 13:28:44 -79.604111 11.8006 BFGS: 34 13:28:44 -79.894963 12.3637 BFGS: 35 13:28:45 -80.185147 12.9602 BFGS: 36 13:28:45 -80.476866 13.5980 BFGS: 37 13:28:46 -80.769430 14.2459 BFGS: 38 13:28:46 -81.064520 14.9228 BFGS: 39 13:28:46 -81.367325 15.6169 BFGS: 40 13:28:47 -81.683671 16.3347 BFGS: 41 13:28:47 -82.024604 17.0767 BFGS: 42 13:28:48 -82.410053 17.8623 BFGS: 43 13:28:48 -82.870036 18.6792 BFGS: 44 13:28:48 -83.466883 19.5183 BFGS: 45 13:28:48 -84.194393 20.0766 BFGS: 46 13:28:49 -85.067819 19.9083 BFGS: 47 13:28:49 -86.135638 18.2607 BFGS: 48 13:28:49 -87.540926 15.8507 BFGS: 49 13:28:49 -89.509209 18.2289 BFGS: 50 13:28:49 -91.012781 23.0437 BFGS: 51 13:28:50 -92.074450 26.3639 BFGS: 52 13:28:50 -93.064989 26.7175 BFGS: 53 13:28:51 -94.029162 26.4061 BFGS: 54 13:28:51 -94.991803 25.7105 BFGS: 55 13:28:51 -95.960960 25.0710 BFGS: 56 13:28:52 -96.943749 24.5488 BFGS: 57 13:28:52 -97.906222 24.0026 BFGS: 58 13:28:52 -98.826521 22.9849 BFGS: 59 13:28:53 -99.715556 21.0624 BFGS: 60 13:28:53 -100.593137 19.7373 BFGS: 61 13:28:53 -101.488150 18.4168 BFGS: 62 13:28:53 -102.403159 18.3049 BFGS: 63 13:28:53 -103.372314 18.7935 BFGS: 64 13:28:53 -104.408595 19.4221 BFGS: 65 13:28:54 -105.485684 20.1321 BFGS: 66 13:28:54 -106.571319 20.8018 BFGS: 67 13:28:55 -108.005560 21.7720 BFGS: 68 13:28:55 -109.411021 22.6522 BFGS: 69 13:28:55 -110.812501 23.4335 BFGS: 70 13:28:55 -112.202551 24.0742 BFGS: 71 13:28:56 -113.572071 24.5626 BFGS: 72 13:28:56 -114.914957 24.9313 BFGS: 73 13:28:56 -116.232536 25.2455 BFGS: 74 13:28:57 -117.534662 25.5689 BFGS: 75 13:28:57 -118.829655 25.9243 BFGS: 76 13:28:58 -120.057784 26.2064 BFGS: 77 13:28:58 -121.702292 26.7539 BFGS: 78 13:28:59 -123.498028 27.0842 BFGS: 79 13:28:59 -125.572300 27.1036 BFGS: 80 13:29:00 -127.735617 26.0494 BFGS: 81 13:29:00 -129.490219 22.4920 BFGS: 82 13:29:00 -130.786349 18.9496 BFGS: 83 13:29:01 -131.822154 16.3694 BFGS: 84 13:29:01 -132.831962 16.2896 BFGS: 85 13:29:02 -133.793337 16.5681 BFGS: 86 13:29:02 -134.775506 17.7828 BFGS: 87 13:29:02 -135.746476 18.4362 BFGS: 88 13:29:03 -136.676928 18.5872 BFGS: 89 13:29:03 -137.541102 18.3430 BFGS: 90 13:29:04 -138.340880 17.8570 BFGS: 91 13:29:05 -139.086396 17.2413 BFGS: 92 13:29:05 -139.791686 16.6100 BFGS: 93 13:29:06 -140.469676 15.9948 BFGS: 94 13:29:06 -141.130088 15.4029 BFGS: 95 13:29:06 -141.779339 14.8317 BFGS: 96 13:29:07 -142.422375 14.2882 BFGS: 97 13:29:07 -143.061692 13.7348 BFGS: 98 13:29:08 -143.698095 13.1706 BFGS: 99 13:29:09 -144.333562 12.5846 BFGS: 100 13:29:09 -144.968928 11.9595 BFGS: 101 13:29:10 -145.622214 11.7398 BFGS: 102 13:29:11 -146.277290 11.8927 BFGS: 103 13:29:11 -146.955865 12.0580 BFGS: 104 13:29:12 -147.688600 12.4849 BFGS: 105 13:29:12 -148.422478 12.8060 BFGS: 106 13:29:13 -149.189246 13.0249 BFGS: 107 13:29:13 -149.978163 13.2072 BFGS: 108 13:29:13 -150.790433 13.3704 BFGS: 109 13:29:14 -151.628540 13.5097 BFGS: 110 13:29:14 -152.492941 13.6283 BFGS: 111 13:29:15 -153.384715 13.7326 BFGS: 112 13:29:15 -154.304970 13.8225 BFGS: 113 13:29:16 -155.253659 13.9071 BFGS: 114 13:29:16 -156.232236 13.9825 BFGS: 115 13:29:17 -157.241708 14.0528 BFGS: 116 13:29:18 -158.283315 14.1206 BFGS: 117 13:29:18 -159.358578 14.1878 BFGS: 118 13:29:19 -160.469753 14.2556 BFGS: 119 13:29:19 -161.617297 14.3259 BFGS: 120 13:29:20 -162.803422 14.4019 BFGS: 121 13:29:20 -164.031791 14.4812 BFGS: 122 13:29:21 -165.300613 14.5670 BFGS: 123 13:29:21 -166.612747 14.8095 BFGS: 124 13:29:22 -167.973194 15.1478 BFGS: 125 13:29:23 -169.384010 15.4948 BFGS: 126 13:29:23 -170.850807 15.8526 BFGS: 127 13:29:23 -172.380064 16.2217 BFGS: 128 13:29:24 -173.974340 16.6050 BFGS: 129 13:29:25 -175.648049 17.0200 BFGS: 130 13:29:25 -177.409792 17.4367 BFGS: 131 13:29:26 -179.275143 17.8662 BFGS: 132 13:29:26 -181.254017 18.2932 BFGS: 133 13:29:27 -183.342817 18.7108 BFGS: 134 13:29:27 -185.465346 19.0723 BFGS: 135 13:29:28 -187.352065 19.2258 BFGS: 136 13:29:29 -189.278538 19.4077 BFGS: 137 13:29:29 -191.190563 19.5498 BFGS: 138 13:29:30 -193.093385 19.6975 BFGS: 139 13:29:30 -194.979462 19.8394 BFGS: 140 13:29:31 -196.836773 19.9843 BFGS: 141 13:29:32 -198.564081 20.1236 BFGS: 142 13:29:32 -200.145011 20.2585 BFGS: 143 13:29:32 -201.573047 20.3892 BFGS: 144 13:29:33 -202.860360 20.5370 BFGS: 145 13:29:34 -204.027854 20.6818 BFGS: 146 13:29:34 -205.103071 20.8424 BFGS: 147 13:29:35 -206.110522 21.5919 BFGS: 148 13:29:35 -207.070362 22.6966 BFGS: 149 13:29:36 -207.996505 23.7352 BFGS: 150 13:29:36 -208.896640 24.7360 BFGS: 151 13:29:36 -209.778377 25.6946 BFGS: 152 13:29:37 -210.645984 26.6344 BFGS: 153 13:29:37 -211.503979 27.5525 BFGS: 154 13:29:38 -212.261438 27.9934 BFGS: 155 13:29:39 -213.031457 28.7196 BFGS: 156 13:29:39 -213.813759 29.1608 BFGS: 157 13:29:40 -214.626545 29.6835 BFGS: 158 13:29:40 -215.479661 30.0104 BFGS: 159 13:29:40 -216.372626 30.2747 BFGS: 160 13:29:41 -217.313397 30.3280 BFGS: 161 13:29:41 -218.318497 30.3189 BFGS: 162 13:29:42 -219.390101 30.0212 BFGS: 163 13:29:42 -220.545478 29.6735 BFGS: 164 13:29:43 -221.789277 29.0467 BFGS: 165 13:29:43 -223.130698 28.3817 BFGS: 166 13:29:43 -224.569356 27.4534 BFGS: 167 13:29:44 -226.107696 26.5444 BFGS: 168 13:29:45 -227.732597 25.3961 BFGS: 169 13:29:45 -229.435514 24.3069 BFGS: 170 13:29:46 -231.194753 23.1144 BFGS: 171 13:29:46 -232.984927 23.3429 BFGS: 172 13:29:47 -234.803302 23.5561 BFGS: 173 13:29:48 -236.659134 23.7518 BFGS: 174 13:29:49 -238.539574 23.8994 BFGS: 175 13:29:49 -240.458759 23.9786 BFGS: 176 13:29:50 -242.395904 23.9644 BFGS: 177 13:29:50 -244.362693 23.8377 BFGS: 178 13:29:51 -246.333604 23.5912 BFGS: 179 13:29:52 -248.332526 23.1779 BFGS: 180 13:29:52 -250.319581 22.6328 BFGS: 181 13:29:53 -252.331945 23.1336 BFGS: 182 13:29:54 -254.316607 23.8082 BFGS: 183 13:29:54 -256.330661 24.7269 BFGS: 184 13:29:55 -258.309346 25.7333 BFGS: 185 13:29:55 -260.320497 26.9335 BFGS: 186 13:29:56 -262.297348 28.2210 BFGS: 187 13:29:57 -264.247091 29.5417 BFGS: 188 13:29:58 -266.228437 30.9445 BFGS: 189 13:29:58 -268.121865 32.1739 BFGS: 190 13:29:59 -270.118807 33.3899 BFGS: 191 13:30:00 -271.971774 34.1870 BFGS: 192 13:30:01 -273.949506 34.6670 BFGS: 193 13:30:01 -275.778152 34.3356 BFGS: 194 13:30:02 -277.769283 33.0636 BFGS: 195 13:30:03 -279.639762 32.1527 BFGS: 196 13:30:04 -281.454352 29.2156 BFGS: 197 13:30:04 -282.998197 32.9896 BFGS: 198 13:30:05 -284.529855 24.3360 BFGS: 199 13:30:06 -285.308328 26.0390 BFGS: 200 13:30:07 -287.426087 25.6402 BFGS: 201 13:30:07 -288.756928 24.9352 BFGS: 202 13:30:08 -289.745041 24.0235 BFGS: 203 13:30:09 -290.628543 22.9288 BFGS: 204 13:30:10 -291.431265 21.8668 BFGS: 205 13:30:10 -292.190353 20.9237 BFGS: 206 13:30:11 -292.922678 20.1142 BFGS: 207 13:30:11 -293.640297 19.4692 BFGS: 208 13:30:12 -294.357291 19.8232 BFGS: 209 13:30:12 -295.075489 20.3139 BFGS: 210 13:30:13 -295.798268 20.8540 BFGS: 211 13:30:13 -296.530542 21.3795 BFGS: 212 13:30:14 -297.278171 21.9243 BFGS: 213 13:30:15 -298.047150 22.4937 BFGS: 214 13:30:16 -298.842672 23.0513 BFGS: 215 13:30:16 -299.665391 23.6369 BFGS: 216 13:30:17 -300.519337 24.2345 BFGS: 217 13:30:18 -301.405569 24.8578 BFGS: 218 13:30:19 -302.323488 25.5196 BFGS: 219 13:30:19 -303.272335 26.2026 BFGS: 220 13:30:20 -304.248457 26.9355 BFGS: 221 13:30:20 -305.247336 27.6891 BFGS: 222 13:30:21 -306.263773 28.4943 BFGS: 223 13:30:22 -307.287472 29.2992 BFGS: 224 13:30:23 -308.317437 30.1486 BFGS: 225 13:30:23 -309.350039 30.9670 BFGS: 226 13:30:24 -310.382642 31.7542 BFGS: 227 13:30:25 -311.418006 32.5671 BFGS: 228 13:30:25 -312.453066 33.3823 BFGS: 229 13:30:26 -313.489652 34.2400 BFGS: 230 13:30:27 -314.528229 35.1175 BFGS: 231 13:30:28 -315.567256 36.2646 BFGS: 232 13:30:29 -316.606372 37.2674 BFGS: 233 13:30:30 -317.646075 38.0719 BFGS: 234 13:30:30 -318.678756 38.6586 BFGS: 235 13:30:30 -319.693532 39.3228 BFGS: 236 13:30:31 -320.672427 39.3846 BFGS: 237 13:30:32 -321.593329 38.9441 BFGS: 238 13:30:33 -322.421138 37.8831 BFGS: 239 13:30:34 -323.151585 36.9517 BFGS: 240 13:30:35 -323.859613 36.3386 BFGS: 241 13:30:36 -324.690849 37.8639 BFGS: 242 13:30:37 -325.665990 40.8009 BFGS: 243 13:30:37 -326.825728 43.7079 BFGS: 244 13:30:38 -328.124613 47.4846 BFGS: 245 13:30:38 -329.604834 48.9310 BFGS: 246 13:30:39 -331.187216 50.3555 BFGS: 247 13:30:40 -332.808205 50.0596 BFGS: 248 13:30:41 -334.377197 49.5964 BFGS: 249 13:30:41 -335.850150 48.6551 BFGS: 250 13:30:42 -337.214037 47.9428 BFGS: 251 13:30:43 -338.462434 47.3075 BFGS: 252 13:30:44 -339.624139 46.8915 BFGS: 253 13:30:45 -340.701415 46.6125 BFGS: 254 13:30:46 -341.727757 46.5206 BFGS: 255 13:30:47 -342.709997 46.5163 BFGS: 256 13:30:47 -343.678721 46.6168 BFGS: 257 13:30:48 -344.651018 46.6751 BFGS: 258 13:30:48 -345.636248 46.7828 BFGS: 259 13:30:49 -346.645477 46.8756 BFGS: 260 13:30:50 -347.680918 46.9572 BFGS: 261 13:30:50 -348.740812 47.0328 BFGS: 262 13:30:51 -349.831284 47.1205 BFGS: 263 13:30:51 -350.948279 47.1978 BFGS: 264 13:30:52 -352.092700 47.3135 BFGS: 265 13:30:53 -353.262323 47.4089 BFGS: 266 13:30:54 -354.460200 47.5418 BFGS: 267 13:30:55 -355.677316 47.6916 BFGS: 268 13:30:56 -356.911435 47.8739 BFGS: 269 13:30:57 -358.161895 48.0852 BFGS: 270 13:30:58 -359.419804 48.3700 BFGS: 271 13:30:58 -360.679137 48.7206 BFGS: 272 13:30:59 -361.935708 49.1463 BFGS: 273 13:30:59 -363.189618 49.6528 BFGS: 274 13:30:59 -364.431939 50.2220 BFGS: 275 13:31:00 -365.662391 50.8531 BFGS: 276 13:31:01 -366.879731 51.5655 BFGS: 277 13:31:02 -368.076774 52.3649 BFGS: 278 13:31:03 -369.254983 53.2270 BFGS: 279 13:31:03 -370.417117 54.1755 BFGS: 280 13:31:04 -371.570975 55.2278 BFGS: 281 13:31:05 -372.727084 56.3496 BFGS: 282 13:31:06 -373.884698 57.5800 BFGS: 283 13:31:07 -375.057654 58.7808 BFGS: 284 13:31:08 -376.243516 60.0496 BFGS: 285 13:31:09 -377.453361 61.3101 BFGS: 286 13:31:10 -378.681725 62.5867 BFGS: 287 13:31:11 -379.933438 63.8691 BFGS: 288 13:31:12 -381.223104 65.1394 BFGS: 289 13:31:13 -382.539476 66.3857 BFGS: 290 13:31:14 -383.893995 67.5621 BFGS: 291 13:31:15 -385.300840 68.7520 BFGS: 292 13:31:16 -386.748855 69.8302 BFGS: 293 13:31:17 -388.255995 70.8007 BFGS: 294 13:31:17 -389.814825 71.6295 BFGS: 295 13:31:18 -391.434581 72.2689 BFGS: 296 13:31:19 -393.112477 72.6826 BFGS: 297 13:31:21 -394.859906 72.8940 BFGS: 298 13:31:22 -396.636083 72.8294 BFGS: 299 13:31:23 -398.493513 72.4039 BFGS: 300 13:31:24 -400.357772 71.6648 BFGS: 301 13:31:24 -402.308696 70.4397 BFGS: 302 13:31:25 -404.257438 68.6641 BFGS: 303 13:31:26 -406.369576 65.9532 BFGS: 304 13:31:26 -408.511415 62.0489 BFGS: 305 13:31:27 -411.018004 56.3518 BFGS: 306 13:31:28 -413.521157 47.9580 BFGS: 307 13:31:29 -416.595687 37.2338 BFGS: 308 13:31:29 -419.363445 27.1693 BFGS: 309 13:31:30 -422.964893 26.4624 BFGS: 310 13:31:31 -426.526012 28.7283 BFGS: 311 13:31:32 -429.728224 30.6691 BFGS: 312 13:31:33 -432.608805 31.7650 BFGS: 313 13:31:34 -434.499534 30.7890 BFGS: 314 13:31:35 -436.661494 25.7511 BFGS: 315 13:31:36 -438.343200 21.1121 BFGS: 316 13:31:37 -439.973947 20.6772 BFGS: 317 13:31:38 -442.386286 19.0576 BFGS: 318 13:31:38 -444.781771 18.6470 BFGS: 319 13:31:39 -447.025799 20.7618 BFGS: 320 13:31:40 -449.134095 22.1263 BFGS: 321 13:31:41 -451.372231 22.9479 BFGS: 322 13:31:42 -453.676569 23.0558 BFGS: 323 13:31:43 -455.843516 22.1366 BFGS: 324 13:31:43 -457.754606 19.3437 BFGS: 325 13:31:45 -459.436618 16.0388 BFGS: 326 13:31:46 -461.072684 18.3753 BFGS: 327 13:31:47 -462.703813 20.1997 BFGS: 328 13:31:48 -464.367280 21.9862 BFGS: 329 13:31:49 -465.832613 22.6265 BFGS: 330 13:31:50 -467.201916 22.7436 BFGS: 331 13:31:51 -468.521881 22.6998 BFGS: 332 13:31:51 -469.799836 22.4976 BFGS: 333 13:31:53 -471.030405 22.1052 BFGS: 334 13:31:54 -472.187881 21.4672 BFGS: 335 13:31:54 -473.254872 20.4601 BFGS: 336 13:31:55 -474.232876 19.0365 BFGS: 337 13:31:56 -475.163195 18.6644 BFGS: 338 13:31:57 -476.101001 19.2950 BFGS: 339 13:31:58 -477.095612 19.5647 BFGS: 340 13:31:59 -478.164232 19.6852 BFGS: 341 13:32:00 -479.291956 20.6597 BFGS: 342 13:32:02 -480.438854 21.7149 BFGS: 343 13:32:02 -481.559227 22.0706 BFGS: 344 13:32:03 -482.621189 21.7283 BFGS: 345 13:32:04 -483.656468 20.7460 BFGS: 346 13:32:05 -485.068281 19.1343 BFGS: 347 13:32:06 -487.723326 18.3355 BFGS: 348 13:32:08 -490.123485 21.5776 BFGS: 349 13:32:08 -492.225892 26.4050 BFGS: 350 13:32:09 -494.241025 30.9894 BFGS: 351 13:32:10 -495.648302 35.1302 BFGS: 352 13:32:11 -496.972620 38.5755 BFGS: 353 13:32:12 -498.291333 41.1221 BFGS: 354 13:32:13 -499.530576 42.9601 BFGS: 355 13:32:14 -500.752848 43.4792 BFGS: 356 13:32:15 -501.947861 42.6071 BFGS: 357 13:32:16 -503.274756 38.9617 BFGS: 358 13:32:17 -504.499312 37.2087 BFGS: 359 13:32:18 -505.710959 36.9910 BFGS: 360 13:32:19 -506.396917 35.3748 BFGS: 361 13:32:20 -507.439760 32.2267 BFGS: 362 13:32:21 -508.140232 28.9311 BFGS: 363 13:32:22 -508.850736 25.1830 BFGS: 364 13:32:23 -509.379846 24.1984 BFGS: 365 13:32:24 -509.672561 25.0730 BFGS: 366 13:32:25 -509.978701 24.2323 BFGS: 367 13:32:26 -510.600308 25.8271 BFGS: 368 13:32:27 -511.389805 25.8367 BFGS: 369 13:32:28 -512.229457 24.9443 BFGS: 370 13:32:29 -513.308796 23.8468 BFGS: 371 13:32:30 -514.640330 23.3774 BFGS: 372 13:32:31 -516.286165 22.2933 BFGS: 373 13:32:32 -518.305833 20.3244 BFGS: 374 13:32:33 -520.427404 17.6981 BFGS: 375 13:32:34 -521.468187 22.1123 BFGS: 376 13:32:34 -522.184150 25.0946 BFGS: 377 13:32:35 -522.615902 27.1370 BFGS: 378 13:32:35 -522.764710 27.5330 BFGS: 379 13:32:36 -522.810323 27.2702 BFGS: 380 13:32:37 -522.842023 27.1668 BFGS: 381 13:32:38 -522.870799 26.6513 BFGS: 382 13:32:39 -522.878734 26.8542 BFGS: 383 13:32:41 -522.932349 28.1204 BFGS: 384 13:32:42 -522.995798 29.3159 BFGS: 385 13:32:44 -523.050230 30.0585 BFGS: 386 13:32:45 -523.080184 29.9002 BFGS: 387 13:32:46 -523.093840 29.3857 BFGS: 388 13:32:46 -523.099663 28.9767 BFGS: 389 13:32:47 -523.101984 28.5983 BFGS: 390 13:32:49 -523.102729 28.4904 BFGS: 391 13:32:50 -523.104317 28.2280 BFGS: 392 13:32:51 -523.105916 28.0774 BFGS: 393 13:32:52 -523.112814 27.6615 BFGS: 394 13:32:53 -523.128197 27.0931 BFGS: 395 13:32:54 -523.171335 26.0916 BFGS: 396 13:32:55 -523.281825 24.4852 BFGS: 397 13:32:56 -523.575382 21.7785 BFGS: 398 13:32:57 -524.341551 20.7304 BFGS: 399 13:32:58 -525.965650 24.9537 BFGS: 400 13:32:59 -528.349175 28.0484 BFGS: 401 13:33:00 -531.622028 29.3141 BFGS: 402 13:33:02 -535.651645 27.0881 BFGS: 403 13:33:02 -538.145111 22.0920 BFGS: 404 13:33:04 -540.001735 16.9887 BFGS: 405 13:33:05 -541.110556 14.3741 BFGS: 406 13:33:06 -542.052181 9.0755 BFGS: 407 13:33:07 -542.388546 5.0560 BFGS: 408 13:33:08 -542.465652 4.9455 BFGS: 409 13:33:09 -542.508428 4.3653 BFGS: 410 13:33:10 -542.523643 4.2281 BFGS: 411 13:33:12 -542.529914 4.3742 BFGS: 412 13:33:13 -542.532040 4.3797 BFGS: 413 13:33:13 -542.534540 4.4350 BFGS: 414 13:33:14 -542.536632 4.4732 BFGS: 415 13:33:15 -542.546577 4.5778 BFGS: 416 13:33:17 -542.571167 4.7247 BFGS: 417 13:33:19 -542.635562 4.9374 BFGS: 418 13:33:20 -542.788336 5.3982 BFGS: 419 13:33:21 -543.105436 6.2420 BFGS: 420 13:33:22 -543.584312 6.4120 BFGS: 421 13:33:23 -544.003623 3.3938 BFGS: 422 13:33:24 -544.109199 2.3118 BFGS: 423 13:33:26 -544.118616 1.9615 BFGS: 424 13:33:27 -544.121338 1.7920 BFGS: 425 13:33:28 -544.122489 1.7391 BFGS: 426 13:33:28 -544.122809 1.7009 BFGS: 427 13:33:29 -544.123382 1.6993 BFGS: 428 13:33:31 -544.123933 1.6808 BFGS: 429 13:33:32 -544.126408 1.6633 BFGS: 430 13:33:32 -544.131916 1.6508 BFGS: 431 13:33:33 -544.146927 1.9903 BFGS: 432 13:33:34 -544.182780 2.6388 BFGS: 433 13:33:34 -544.256453 3.4369 BFGS: 434 13:33:35 -544.374766 3.5294 BFGS: 435 13:33:36 -544.464170 2.3236 BFGS: 436 13:33:38 -544.505962 0.7637 BFGS: 437 13:33:38 -544.514474 0.1410 BFGS: 438 13:33:40 -544.514827 0.0509 BFGS: 439 13:33:41 -544.514855 0.0249 BFGS: 440 13:33:42 -544.514861 0.0047 BFGS: 441 13:33:43 -544.514861 0.0031 BFGS: 442 13:33:44 -544.514861 0.0008 BFGS: 443 13:33:46 -544.514861 0.0001 BFGS: 444 13:33:47 -544.514861 0.0000 BFGS: 445 13:33:48 -544.514861 0.0000 BFGS: 446 13:33:49 -544.514861 0.0000 BFGS: 447 13:33:50 -544.514861 0.0000 BFGS: 448 13:33:51 -544.514861 0.0000 BFGS: 449 13:33:52 -544.514861 0.0000 BFGS: 450 13:33:53 -544.514861 0.0000 Minimization converged after 450 steps. Maximum force component: 7.891717566650516e-09 eV/Angstrom Maximum stress component: 1.147365508847646e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 4.06310775e-01 9.02329987e-01] [5.00000000e-01 5.93689225e-01 4.02329987e-01] [2.37274569e-31 7.83214839e-01 9.95923414e-02] [5.00000000e-01 2.16785161e-01 5.99592341e-01] [5.26934433e-31 2.09384193e-01 3.85011428e-01] [5.00000000e-01 7.90615807e-01 8.85011428e-01] [8.76534207e-01 9.80347594e-01 1.01137446e-01] [6.23465793e-01 1.96524060e-02 6.01137446e-01] [3.76534207e-01 1.96524060e-02 6.01137446e-01] [1.23465793e-01 9.80347594e-01 1.01137446e-01] [7.47160877e-01 8.00999091e-01 1.33363591e-03] [7.52839123e-01 1.99000909e-01 5.01333636e-01] [2.47160877e-01 1.99000909e-01 5.01333636e-01] [2.52839123e-01 8.00999091e-01 1.33363591e-03] [0.00000000e+00 8.93533397e-01 5.97120931e-01] [5.00000000e-01 1.06466603e-01 9.71209308e-02]] cellpar = Cell([2.358351547717967, 2.7570274509224038, 1.8678116378877303]) forces = [[-1.48832907e-29 9.36021467e-11 -3.11171303e-09] [ 0.00000000e+00 -9.36021467e-11 -3.11171303e-09] [ 0.00000000e+00 -1.81034264e-09 -3.46768814e-09] [ 1.48832907e-29 1.81034264e-09 -3.46768814e-09] [-4.46498721e-29 2.78105508e-09 4.66739626e-09] [ 0.00000000e+00 -2.78105508e-09 4.66739626e-09] [ 1.20176623e-09 2.40360158e-11 1.31183157e-09] [-1.20176623e-09 -2.40360158e-11 1.31183157e-09] [ 1.20176623e-09 -2.40360158e-11 1.31183157e-09] [-1.20176623e-09 2.40360158e-11 1.31183157e-09] [-6.83199280e-09 -8.21915295e-10 -6.08279870e-10] [ 6.83199280e-09 8.21915295e-10 -6.08279870e-10] [-6.83199280e-09 8.21915295e-10 -6.08279870e-10] [ 6.83199280e-09 -8.21915295e-10 -6.08279870e-10] [ 0.00000000e+00 -7.89171757e-09 5.04909246e-10] [ 0.00000000e+00 7.89171757e-09 5.04909246e-10]] stress = [ 1.14736551e-09 -1.03203047e-09 5.54534017e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -34.03217881336251 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.85244678 0.00657137] [0. 0.52247244 0.31589736] [0. 0.11783573 0.00921842] [0.85344566 0.8169988 0.40264991] [0.82266434 0.7598265 0.89943039] [0. 0.74399625 0.30315226]] spacegroup = 31 cell = [[5.6561, 0, 0], [0, 4.6246, 0], [0, 0, 5.1152]] ========================================= Step Time Energy fmax BFGS: 0 13:33:59 -73.428078 7.4763 BFGS: 1 13:33:59 -74.741502 17.2422 BFGS: 2 13:33:59 -74.352087 12.1459 BFGS: 3 13:33:59 -72.279854 36.8493 BFGS: 4 13:34:00 -74.427888 12.6694 BFGS: 5 13:34:00 -73.427693 36.2713 BFGS: 6 13:34:00 -75.010199 13.6188 BFGS: 7 13:34:00 -74.176168 19.1428 BFGS: 8 13:34:01 -74.760562 7.4817 BFGS: 9 13:34:01 -75.586955 1.3871 BFGS: 10 13:34:01 -75.630474 0.8857 BFGS: 11 13:34:01 -75.658881 0.6250 BFGS: 12 13:34:02 -75.750865 2.5164 BFGS: 13 13:34:02 -75.850709 4.0475 BFGS: 14 13:34:02 -75.955018 5.3696 BFGS: 15 13:34:02 -76.060727 6.5870 BFGS: 16 13:34:02 -76.166549 7.7222 BFGS: 17 13:34:03 -76.271716 8.7731 BFGS: 18 13:34:03 -76.378408 9.7401 BFGS: 19 13:34:03 -76.484429 10.6279 BFGS: 20 13:34:04 -76.590253 11.4143 BFGS: 21 13:34:04 -76.700480 12.0756 BFGS: 22 13:34:04 -76.818779 12.6333 BFGS: 23 13:34:05 -76.948215 13.0935 BFGS: 24 13:34:05 -77.093698 13.4625 BFGS: 25 13:34:05 -77.256832 13.7583 BFGS: 26 13:34:05 -77.437836 14.0019 BFGS: 27 13:34:05 -77.635752 14.2132 BFGS: 28 13:34:06 -77.848732 14.4103 BFGS: 29 13:34:06 -78.074462 14.6089 BFGS: 30 13:34:06 -78.307975 14.8222 BFGS: 31 13:34:07 -78.544660 15.0530 BFGS: 32 13:34:07 -78.793787 15.3025 BFGS: 33 13:34:07 -79.070522 15.5646 BFGS: 34 13:34:07 -79.399854 15.8429 BFGS: 35 13:34:07 -79.836173 16.1568 BFGS: 36 13:34:08 -80.527125 16.5710 BFGS: 37 13:34:08 -81.724845 17.1539 BFGS: 38 13:34:08 -83.330101 17.6767 BFGS: 39 13:34:09 -85.469523 18.1433 BFGS: 40 13:34:09 -88.138814 19.4837 BFGS: 41 13:34:09 -91.001618 18.9736 BFGS: 42 13:34:10 -92.912988 19.4428 BFGS: 43 13:34:10 -94.595417 19.5293 BFGS: 44 13:34:10 -96.006272 18.5300 BFGS: 45 13:34:10 -97.006281 16.9213 BFGS: 46 13:34:11 -97.826704 15.9184 BFGS: 47 13:34:11 -98.551129 14.9479 BFGS: 48 13:34:11 -99.220358 13.6773 BFGS: 49 13:34:12 -99.793502 12.1410 BFGS: 50 13:34:12 -100.300070 10.4408 BFGS: 51 13:34:12 -100.733909 8.8535 BFGS: 52 13:34:13 -101.130276 7.3305 BFGS: 53 13:34:13 -101.490738 6.5956 BFGS: 54 13:34:13 -101.836362 6.4830 BFGS: 55 13:34:14 -102.167143 6.5533 BFGS: 56 13:34:14 -102.493394 6.5036 BFGS: 57 13:34:14 -102.814671 6.5561 BFGS: 58 13:34:15 -103.135633 6.5573 BFGS: 59 13:34:15 -103.456503 6.6082 BFGS: 60 13:34:16 -103.788419 6.8062 BFGS: 61 13:34:16 -104.128629 6.9727 BFGS: 62 13:34:17 -104.494156 7.0966 BFGS: 63 13:34:17 -104.855607 7.1246 BFGS: 64 13:34:18 -105.215810 8.1460 BFGS: 65 13:34:18 -105.571630 9.2795 BFGS: 66 13:34:18 -105.912377 10.7285 BFGS: 67 13:34:19 -106.224704 12.4761 BFGS: 68 13:34:19 -106.727071 10.9883 BFGS: 69 13:34:19 -107.162523 10.6481 BFGS: 70 13:34:19 -107.594756 10.3156 BFGS: 71 13:34:20 -108.025154 9.9320 BFGS: 72 13:34:20 -108.453964 9.5392 BFGS: 73 13:34:21 -108.880483 9.1406 BFGS: 74 13:34:21 -109.305686 8.7347 BFGS: 75 13:34:21 -109.729808 8.3359 BFGS: 76 13:34:22 -110.153501 7.9534 BFGS: 77 13:34:22 -110.577619 8.1171 BFGS: 78 13:34:22 -111.003114 8.5799 BFGS: 79 13:34:22 -111.430429 9.0708 BFGS: 80 13:34:22 -111.860414 9.5791 BFGS: 81 13:34:22 -112.290142 10.0864 BFGS: 82 13:34:23 -112.720233 10.5941 BFGS: 83 13:34:23 -113.149929 11.0985 BFGS: 84 13:34:23 -113.579552 11.5948 BFGS: 85 13:34:23 -114.009096 12.0842 BFGS: 86 13:34:24 -114.439195 12.5581 BFGS: 87 13:34:24 -114.871107 13.0159 BFGS: 88 13:34:24 -115.304971 13.4936 BFGS: 89 13:34:24 -115.742465 14.9061 BFGS: 90 13:34:25 -116.185051 16.3251 BFGS: 91 13:34:25 -116.635450 17.7448 BFGS: 92 13:34:25 -117.096846 19.1665 BFGS: 93 13:34:26 -117.572009 20.5812 BFGS: 94 13:34:26 -118.065169 21.9900 BFGS: 95 13:34:27 -118.581434 23.3844 BFGS: 96 13:34:27 -119.130253 24.7783 BFGS: 97 13:34:28 -119.724290 26.1815 BFGS: 98 13:34:28 -120.383519 27.6055 BFGS: 99 13:34:28 -121.145286 29.0753 BFGS: 100 13:34:28 -122.084408 30.6232 BFGS: 101 13:34:29 -123.360827 32.2882 BFGS: 102 13:34:30 -125.288228 33.9854 BFGS: 103 13:34:30 -128.311240 35.5837 BFGS: 104 13:34:31 -132.030589 36.7255 BFGS: 105 13:34:32 -135.229957 37.5416 BFGS: 106 13:34:32 -136.384280 38.2715 BFGS: 107 13:34:33 -137.420190 38.9820 BFGS: 108 13:34:33 -138.393152 39.6840 BFGS: 109 13:34:33 -139.564242 40.5546 BFGS: 110 13:34:34 -141.036287 41.5644 BFGS: 111 13:34:35 -142.334883 42.3222 BFGS: 112 13:34:35 -143.580261 43.1243 BFGS: 113 13:34:36 -144.774462 43.9727 BFGS: 114 13:34:36 -145.969222 44.7434 BFGS: 115 13:34:37 -147.201007 45.3631 BFGS: 116 13:34:37 -148.463014 45.7580 BFGS: 117 13:34:38 -149.725254 45.8219 BFGS: 118 13:34:38 -150.951884 45.4808 BFGS: 119 13:34:38 -152.099812 44.7046 BFGS: 120 13:34:39 -153.130655 43.4973 BFGS: 121 13:34:39 -154.026653 41.9554 BFGS: 122 13:34:40 -154.804846 40.2801 BFGS: 123 13:34:40 -155.505005 38.6660 BFGS: 124 13:34:41 -156.163388 37.2040 BFGS: 125 13:34:41 -156.800846 35.8972 BFGS: 126 13:34:42 -157.426844 34.7156 BFGS: 127 13:34:42 -158.045015 33.6149 BFGS: 128 13:34:43 -158.659143 32.5733 BFGS: 129 13:34:43 -159.272325 31.5614 BFGS: 130 13:34:44 -159.885811 30.5611 BFGS: 131 13:34:44 -160.500207 29.5482 BFGS: 132 13:34:45 -161.121978 28.5274 BFGS: 133 13:34:45 -161.762893 27.5487 BFGS: 134 13:34:46 -162.440527 26.6367 BFGS: 135 13:34:46 -163.182339 25.8517 BFGS: 136 13:34:46 -164.020225 25.2329 BFGS: 137 13:34:47 -164.979455 24.8048 BFGS: 138 13:34:47 -166.072420 24.5420 BFGS: 139 13:34:47 -167.293151 24.4038 BFGS: 140 13:34:48 -168.631461 24.3352 BFGS: 141 13:34:48 -170.065788 24.2832 BFGS: 142 13:34:48 -171.588636 24.1904 BFGS: 143 13:34:48 -173.183021 24.0177 BFGS: 144 13:34:49 -174.870673 23.7088 BFGS: 145 13:34:49 -176.631132 23.3051 BFGS: 146 13:34:50 -178.531984 22.6820 BFGS: 147 13:34:50 -180.403820 21.8605 BFGS: 148 13:34:51 -182.535061 21.1781 BFGS: 149 13:34:52 -184.753994 21.9885 BFGS: 150 13:34:52 -186.942511 21.2682 BFGS: 151 13:34:53 -189.135851 20.1594 BFGS: 152 13:34:53 -191.134370 19.5993 BFGS: 153 13:34:54 -193.638784 20.1412 BFGS: 154 13:34:54 -196.164372 20.5880 BFGS: 155 13:34:55 -198.603381 20.8230 BFGS: 156 13:34:56 -200.722230 20.6095 BFGS: 157 13:34:56 -202.274710 20.3522 BFGS: 158 13:34:57 -203.538540 20.3387 BFGS: 159 13:34:57 -204.685655 20.3679 BFGS: 160 13:34:58 -205.821528 20.3842 BFGS: 161 13:34:58 -206.944206 20.3363 BFGS: 162 13:34:59 -208.093730 20.2442 BFGS: 163 13:34:59 -209.248422 20.0717 BFGS: 164 13:35:00 -210.426620 19.7904 BFGS: 165 13:35:00 -211.600004 19.3809 BFGS: 166 13:35:01 -212.773165 18.8241 BFGS: 167 13:35:01 -213.897389 18.0597 BFGS: 168 13:35:01 -214.965593 17.1134 BFGS: 169 13:35:02 -215.924985 15.8996 BFGS: 170 13:35:03 -216.798237 14.9875 BFGS: 171 13:35:04 -217.560769 15.4285 BFGS: 172 13:35:04 -218.266351 15.5572 BFGS: 173 13:35:04 -218.891702 15.2468 BFGS: 174 13:35:04 -219.486915 14.7931 BFGS: 175 13:35:05 -220.021706 13.6886 BFGS: 176 13:35:06 -220.534935 12.8224 BFGS: 177 13:35:06 -221.013158 11.5690 BFGS: 178 13:35:07 -221.500457 11.7766 BFGS: 179 13:35:07 -221.948946 11.9141 BFGS: 180 13:35:08 -222.340955 12.0506 BFGS: 181 13:35:08 -222.731217 12.1644 BFGS: 182 13:35:09 -223.117498 12.2701 BFGS: 183 13:35:09 -223.496779 12.3449 BFGS: 184 13:35:10 -223.877987 12.4230 BFGS: 185 13:35:10 -224.269416 12.5083 BFGS: 186 13:35:11 -224.672780 12.9026 BFGS: 187 13:35:12 -225.087770 13.5351 BFGS: 188 13:35:12 -225.513121 14.1738 BFGS: 189 13:35:12 -225.944769 14.7996 BFGS: 190 13:35:13 -226.378753 15.4213 BFGS: 191 13:35:13 -226.809196 16.3231 BFGS: 192 13:35:14 -227.229466 17.3779 BFGS: 193 13:35:15 -227.633409 18.3741 BFGS: 194 13:35:15 -228.001496 19.3850 BFGS: 195 13:35:15 -228.392841 20.3797 BFGS: 196 13:35:16 -228.934615 21.0998 BFGS: 197 13:35:16 -229.803561 20.7206 BFGS: 198 13:35:17 -230.643995 19.2888 BFGS: 199 13:35:18 -231.451743 18.3588 BFGS: 200 13:35:18 -232.273423 18.5030 BFGS: 201 13:35:18 -233.096910 18.4767 BFGS: 202 13:35:19 -233.915362 18.5297 BFGS: 203 13:35:19 -234.720051 18.4472 BFGS: 204 13:35:20 -235.509156 18.4441 BFGS: 205 13:35:20 -236.275890 18.3380 BFGS: 206 13:35:21 -237.018530 18.3005 BFGS: 207 13:35:22 -237.735851 18.1816 BFGS: 208 13:35:23 -238.425001 18.1337 BFGS: 209 13:35:23 -239.085308 18.0109 BFGS: 210 13:35:24 -239.721018 17.9557 BFGS: 211 13:35:24 -240.333760 17.8418 BFGS: 212 13:35:25 -240.920744 17.7736 BFGS: 213 13:35:26 -241.493971 17.6727 BFGS: 214 13:35:26 -242.056657 17.6079 BFGS: 215 13:35:27 -242.611302 17.5017 BFGS: 216 13:35:28 -243.153937 17.4209 BFGS: 217 13:35:29 -243.691857 17.3205 BFGS: 218 13:35:29 -244.226707 17.2272 BFGS: 219 13:35:30 -244.759104 17.1238 BFGS: 220 13:35:30 -245.289543 17.0226 BFGS: 221 13:35:31 -245.817012 16.9186 BFGS: 222 13:35:31 -246.341685 16.8161 BFGS: 223 13:35:32 -246.859959 16.7164 BFGS: 224 13:35:32 -247.375663 16.6151 BFGS: 225 13:35:33 -247.893135 16.5109 BFGS: 226 13:35:33 -248.406597 16.4214 BFGS: 227 13:35:34 -248.921418 16.3213 BFGS: 228 13:35:35 -249.435212 16.2288 BFGS: 229 13:35:35 -249.954867 16.1316 BFGS: 230 13:35:35 -250.481882 16.0392 BFGS: 231 13:35:36 -251.016333 15.9329 BFGS: 232 13:35:37 -251.561060 15.8218 BFGS: 233 13:35:37 -252.125888 15.6986 BFGS: 234 13:35:38 -252.682293 15.6197 BFGS: 235 13:35:39 -253.233655 15.5333 BFGS: 236 13:35:40 -253.779654 15.4655 BFGS: 237 13:35:40 -254.319866 15.4124 BFGS: 238 13:35:40 -254.851388 15.3776 BFGS: 239 13:35:41 -255.378045 15.3553 BFGS: 240 13:35:41 -255.900640 15.3565 BFGS: 241 13:35:42 -256.418641 15.3652 BFGS: 242 13:35:43 -256.933258 15.3938 BFGS: 243 13:35:43 -257.443319 15.6195 BFGS: 244 13:35:44 -257.950649 15.9099 BFGS: 245 13:35:44 -258.456770 16.2094 BFGS: 246 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21.2564 BFGS: 986 13:47:15 -556.062016 21.2399 BFGS: 987 13:47:16 -556.093104 21.2244 BFGS: 988 13:47:17 -556.123942 21.2078 BFGS: 989 13:47:18 -556.154249 21.1971 BFGS: 990 13:47:19 -556.184796 21.1834 BFGS: 991 13:47:20 -556.214919 21.1654 BFGS: 992 13:47:21 -556.245156 21.1509 BFGS: 993 13:47:22 -556.275012 21.1327 BFGS: 994 13:47:23 -556.304932 21.1177 BFGS: 995 13:47:23 -556.334462 21.1034 BFGS: 996 13:47:25 -556.364176 21.0861 BFGS: 997 13:47:26 -556.393565 21.0687 BFGS: 998 13:47:27 -556.422948 21.0529 BFGS: 999 13:47:28 -556.452063 21.0352 BFGS: 1000 13:47:29 -556.481140 21.0192 BFGS: 1001 13:47:29 -556.509990 21.0015 BFGS: 1002 13:47:31 -556.538754 20.9868 BFGS: 1003 13:47:31 -556.567426 20.9686 BFGS: 1004 13:47:32 -556.595957 20.9518 BFGS: 1005 13:47:34 -556.624347 20.9345 BFGS: 1006 13:47:35 -556.652614 20.9174 BFGS: 1007 13:47:36 -556.680750 20.9001 BFGS: 1008 13:47:36 -556.708769 20.8829 BFGS: 1009 13:47:37 -556.736663 20.8655 BFGS: 1010 13:47:38 -556.764444 20.8482 BFGS: 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2336 14:08:56 -574.740398 9.7817 BFGS: 2337 14:08:56 -574.755594 9.7205 BFGS: 2338 14:08:57 -574.770684 9.6594 BFGS: 2339 14:08:58 -574.785667 9.5984 BFGS: 2340 14:08:59 -574.800545 9.5373 BFGS: 2341 14:09:00 -574.815316 9.4763 BFGS: 2342 14:09:02 -574.829983 9.4154 BFGS: 2343 14:09:02 -574.844544 9.3544 BFGS: 2344 14:09:02 -574.859000 9.2936 BFGS: 2345 14:09:03 -574.873352 9.2327 BFGS: 2346 14:09:04 -574.887599 9.1719 BFGS: 2347 14:09:04 -574.901743 9.1111 BFGS: 2348 14:09:05 -574.915782 9.0504 BFGS: 2349 14:09:06 -574.929718 8.9897 BFGS: 2350 14:09:07 -574.943550 8.9290 BFGS: 2351 14:09:08 -574.957280 8.8684 BFGS: 2352 14:09:09 -574.970906 8.8079 BFGS: 2353 14:09:10 -574.984430 8.7473 BFGS: 2354 14:09:11 -574.997852 8.6868 BFGS: 2355 14:09:12 -575.011172 8.6264 BFGS: 2356 14:09:13 -575.024390 8.5659 BFGS: 2357 14:09:14 -575.037506 8.5056 BFGS: 2358 14:09:15 -575.050521 8.4452 BFGS: 2359 14:09:16 -575.063435 8.3849 BFGS: 2360 14:09:17 -575.076249 8.3247 BFGS: 2361 14:09:18 -575.088961 8.2645 BFGS: 2362 14:09:18 -575.101574 8.2043 BFGS: 2363 14:09:19 -575.114086 8.1442 BFGS: 2364 14:09:20 -575.126499 8.0841 BFGS: 2365 14:09:21 -575.138812 8.0241 BFGS: 2366 14:09:22 -575.151025 7.9641 BFGS: 2367 14:09:24 -575.163140 7.9042 BFGS: 2368 14:09:25 -575.175155 7.8443 BFGS: 2369 14:09:26 -575.187072 7.7844 BFGS: 2370 14:09:27 -575.198891 7.7246 BFGS: 2371 14:09:28 -575.210041 7.6654 BFGS: 2372 14:09:29 -575.221529 7.6084 BFGS: 2373 14:09:30 -575.233012 7.5487 BFGS: 2374 14:09:30 -575.244410 7.4902 BFGS: 2375 14:09:31 -575.255732 7.4306 BFGS: 2376 14:09:32 -575.266933 7.3717 BFGS: 2377 14:09:33 -575.278066 7.3123 BFGS: 2378 14:09:34 -575.289075 7.2533 BFGS: 2379 14:09:35 -575.300023 7.1940 BFGS: 2380 14:09:36 -575.310844 7.1350 BFGS: 2381 14:09:37 -575.321608 7.0757 BFGS: 2382 14:09:38 -575.332241 7.0167 BFGS: 2383 14:09:39 -575.342820 6.9575 BFGS: 2384 14:09:41 -575.353267 6.8985 BFGS: 2385 14:09:42 -575.363660 6.8394 BFGS: 2386 14:09:44 -575.373921 6.7804 BFGS: 2387 14:09:45 -575.384127 6.7214 BFGS: 2388 14:09:45 -575.394202 6.6625 BFGS: 2389 14:09:46 -575.404220 6.6036 BFGS: 2390 14:09:47 -575.414111 6.5448 BFGS: 2391 14:09:47 -575.423941 6.4859 BFGS: 2392 14:09:48 -575.433648 6.4272 BFGS: 2393 14:09:50 -575.443290 6.3684 BFGS: 2394 14:09:51 -575.452814 6.3098 BFGS: 2395 14:09:52 -575.462269 6.2512 BFGS: 2396 14:09:54 -575.471610 6.1927 BFGS: 2397 14:09:55 -575.480879 6.1341 BFGS: 2398 14:09:56 -575.490037 6.0757 BFGS: 2399 14:09:57 -575.499121 6.0172 BFGS: 2400 14:09:58 -575.508098 5.9589 BFGS: 2401 14:09:58 -575.516998 5.9006 BFGS: 2402 14:09:58 -575.525794 5.8424 BFGS: 2403 14:09:59 -575.534510 5.7841 BFGS: 2404 14:10:00 -575.543125 5.7260 BFGS: 2405 14:10:01 -575.551660 5.6679 BFGS: 2406 14:10:02 -575.560095 5.6099 BFGS: 2407 14:10:02 -575.568449 5.5519 BFGS: 2408 14:10:03 -575.576705 5.4940 BFGS: 2409 14:10:04 -575.584879 5.4361 BFGS: 2410 14:10:04 -575.592955 5.3783 BFGS: 2411 14:10:06 -575.600950 5.3205 BFGS: 2412 14:10:07 -575.608849 5.2628 BFGS: 2413 14:10:08 -575.616666 5.2051 BFGS: 2414 14:10:09 -575.624388 5.1475 BFGS: 2415 14:10:09 -575.632027 5.0900 BFGS: 2416 14:10:10 -575.639573 5.0325 BFGS: 2417 14:10:12 -575.647036 4.9751 BFGS: 2418 14:10:13 -575.654406 4.9177 BFGS: 2419 14:10:13 -575.661693 4.8604 BFGS: 2420 14:10:14 -575.668888 4.8032 BFGS: 2421 14:10:15 -575.676001 4.7459 BFGS: 2422 14:10:16 -575.683022 4.6888 BFGS: 2423 14:10:17 -575.689961 4.6317 BFGS: 2424 14:10:17 -575.696809 4.5747 BFGS: 2425 14:10:18 -575.703575 4.5177 BFGS: 2426 14:10:19 -575.710250 4.4609 BFGS: 2427 14:10:19 -575.716844 4.4040 BFGS: 2428 14:10:20 -575.723348 4.3472 BFGS: 2429 14:10:21 -575.729770 4.2905 BFGS: 2430 14:10:22 -575.736103 4.2339 BFGS: 2431 14:10:23 -575.742355 4.1772 BFGS: 2432 14:10:24 -575.748518 4.1207 BFGS: 2433 14:10:25 -575.754600 4.0642 BFGS: 2434 14:10:27 -575.760593 4.0078 BFGS: 2435 14:10:29 -575.766507 3.9515 BFGS: 2436 14:10:30 -575.772331 3.8952 BFGS: 2437 14:10:31 -575.778076 3.8390 BFGS: 2438 14:10:32 -575.783733 3.7828 BFGS: 2439 14:10:33 -575.789311 3.7267 BFGS: 2440 14:10:34 -575.794801 3.6707 BFGS: 2441 14:10:35 -575.800212 3.6147 BFGS: 2442 14:10:35 -575.805536 3.5588 BFGS: 2443 14:10:36 -575.810782 3.5030 BFGS: 2444 14:10:38 -575.815939 3.4472 BFGS: 2445 14:10:39 -575.821020 3.3915 BFGS: 2446 14:10:39 -575.826013 3.3359 BFGS: 2447 14:10:40 -575.830930 3.2803 BFGS: 2448 14:10:41 -575.835758 3.2248 BFGS: 2449 14:10:43 -575.840512 3.1694 BFGS: 2450 14:10:44 -575.845177 3.1141 BFGS: 2451 14:10:45 -575.849768 3.0588 BFGS: 2452 14:10:46 -575.854270 3.0036 BFGS: 2453 14:10:47 -575.858699 2.9484 BFGS: 2454 14:10:48 -575.863039 2.8934 BFGS: 2455 14:10:49 -575.867308 2.8383 BFGS: 2456 14:10:50 -575.871486 2.7835 BFGS: 2457 14:10:50 -575.875595 2.7286 BFGS: 2458 14:10:51 -575.879612 2.6739 BFGS: 2459 14:10:52 -575.883562 2.6191 BFGS: 2460 14:10:53 -575.887419 2.5646 BFGS: 2461 14:10:54 -575.891211 2.5100 BFGS: 2462 14:10:55 -575.894908 2.4556 BFGS: 2463 14:10:56 -575.898542 2.4012 BFGS: 2464 14:10:56 -575.902081 2.3470 BFGS: 2465 14:10:58 -575.905557 2.2928 BFGS: 2466 14:10:59 -575.908938 2.2387 BFGS: 2467 14:11:00 -575.912259 2.1847 BFGS: 2468 14:11:01 -575.915483 2.1308 BFGS: 2469 14:11:02 -575.918647 2.0770 BFGS: 2470 14:11:03 -575.921715 2.0233 BFGS: 2471 14:11:04 -575.924723 1.9696 BFGS: 2472 14:11:05 -575.927636 1.9162 BFGS: 2473 14:11:05 -575.930489 1.8628 BFGS: 2474 14:11:07 -575.933249 1.8095 BFGS: 2475 14:11:08 -575.935946 1.7563 BFGS: 2476 14:11:09 -575.938553 1.7033 BFGS: 2477 14:11:09 -575.941096 1.6504 BFGS: 2478 14:11:10 -575.943551 1.5977 BFGS: 2479 14:11:11 -575.945941 1.5450 BFGS: 2480 14:11:12 -575.948244 1.4926 BFGS: 2481 14:11:14 -575.950480 1.4403 BFGS: 2482 14:11:14 -575.952633 1.3881 BFGS: 2483 14:11:15 -575.954717 1.3362 BFGS: 2484 14:11:17 -575.956719 1.2845 BFGS: 2485 14:11:17 -575.958652 1.2329 BFGS: 2486 14:11:18 -575.960504 1.1817 BFGS: 2487 14:11:19 -575.962286 1.1414 BFGS: 2488 14:11:20 -575.963989 1.1132 BFGS: 2489 14:11:20 -575.965622 1.0846 BFGS: 2490 14:11:22 -575.967176 1.0568 BFGS: 2491 14:11:23 -575.968659 1.0287 BFGS: 2492 14:11:24 -575.970066 1.0013 BFGS: 2493 14:11:25 -575.971400 0.9738 BFGS: 2494 14:11:25 -575.972659 0.9469 BFGS: 2495 14:11:26 -575.973846 0.9200 BFGS: 2496 14:11:27 -575.974958 0.8938 BFGS: 2497 14:11:28 -575.975998 0.8675 BFGS: 2498 14:11:30 -575.976964 0.8559 BFGS: 2499 14:11:31 -575.977858 0.8592 BFGS: 2500 14:11:31 -575.978677 0.8625 BFGS: 2501 14:11:32 -575.979425 0.8657 BFGS: 2502 14:11:33 -575.980100 0.8690 BFGS: 2503 14:11:33 -575.980703 0.8723 BFGS: 2504 14:11:34 -575.981233 0.8756 BFGS: 2505 14:11:34 -575.981691 0.8789 BFGS: 2506 14:11:34 -575.982077 0.8822 BFGS: 2507 14:11:35 -575.982392 0.8855 BFGS: 2508 14:11:36 -575.982634 0.8889 BFGS: 2509 14:11:36 -575.982806 0.8922 BFGS: 2510 14:11:38 -575.982905 0.8957 BFGS: 2511 14:11:39 -575.982934 0.8987 BFGS: 2512 14:11:39 -575.982934 0.8990 BFGS: 2513 14:11:40 -575.982935 0.8990 BFGS: 2514 14:11:41 -575.982935 0.8991 BFGS: 2515 14:11:41 -575.982936 0.8994 BFGS: 2516 14:11:42 -575.982936 0.8999 BFGS: 2517 14:11:44 -575.982936 0.9001 BFGS: 2518 14:11:45 -575.982936 0.9002 BFGS: 2519 14:11:45 -575.982936 0.9003 BFGS: 2520 14:11:46 -575.982936 0.9004 BFGS: 2521 14:11:47 -575.982936 0.9005 BFGS: 2522 14:11:48 -575.982936 0.9005 BFGS: 2523 14:11:49 -575.982936 0.9005 BFGS: 2524 14:11:50 -575.982936 0.9006 BFGS: 2525 14:11:50 -575.982936 0.9006 BFGS: 2526 14:11:51 -575.982936 0.9006 BFGS: 2527 14:11:52 -575.982936 0.9006 BFGS: 2528 14:11:53 -575.982936 0.9006 BFGS: 2529 14:11:54 -575.982936 0.9006 BFGS: 2530 14:11:55 -575.982936 0.9006 BFGS: 2531 14:11:55 -575.982936 0.9006 BFGS: 2532 14:11:57 -575.982936 0.9006 BFGS: 2533 14:11:58 -575.982936 0.9006 BFGS: 2534 14:11:58 -575.982936 0.9006 BFGS: 2535 14:11:58 -575.982936 0.9006 BFGS: 2536 14:12:00 -575.982936 0.9006 BFGS: 2537 14:12:01 -575.982936 0.9006 BFGS: 2538 14:12:02 -575.982936 0.9006 BFGS: 2539 14:12:03 -575.982936 0.9006 BFGS: 2540 14:12:03 -575.982936 0.9007 BFGS: 2541 14:12:04 -575.982936 0.9007 BFGS: 2542 14:12:05 -575.982936 0.9007 BFGS: 2543 14:12:06 -575.982936 0.9007 BFGS: 2544 14:12:07 -575.982936 0.9008 BFGS: 2545 14:12:08 -575.982937 0.9008 BFGS: 2546 14:12:09 -575.982937 0.9009 BFGS: 2547 14:12:10 -575.982937 0.9009 BFGS: 2548 14:12:11 -575.982937 0.9009 BFGS: 2549 14:12:11 -575.982939 0.9008 BFGS: 2550 14:12:13 -575.982943 0.9005 BFGS: 2551 14:12:14 -575.982954 0.8997 BFGS: 2552 14:12:15 -575.982983 0.8978 BFGS: 2553 14:12:16 -575.983057 0.8934 BFGS: 2554 14:12:17 -575.983251 0.8831 BFGS: 2555 14:12:19 -575.983747 0.8585 BFGS: 2556 14:12:19 -575.984420 0.8307 BFGS: 2557 14:12:21 -575.985115 0.8063 BFGS: 2558 14:12:22 -575.985838 0.7838 BFGS: 2559 14:12:23 -575.986582 0.7629 BFGS: 2560 14:12:24 -575.987339 0.7506 BFGS: 2561 14:12:24 -575.988104 0.7369 BFGS: 2562 14:12:26 -575.988870 0.7220 BFGS: 2563 14:12:27 -575.989635 0.7062 BFGS: 2564 14:12:27 -575.990394 0.6897 BFGS: 2565 14:12:28 -575.991144 0.6726 BFGS: 2566 14:12:28 -575.991882 0.6551 BFGS: 2567 14:12:30 -575.992607 0.6371 BFGS: 2568 14:12:31 -575.993316 0.6188 BFGS: 2569 14:12:32 -575.994008 0.6003 BFGS: 2570 14:12:33 -575.994682 0.5815 BFGS: 2571 14:12:34 -575.995336 0.5626 BFGS: 2572 14:12:34 -575.995971 0.5435 BFGS: 2573 14:12:36 -575.996585 0.5243 BFGS: 2574 14:12:37 -575.997179 0.5050 BFGS: 2575 14:12:38 -575.997750 0.4856 BFGS: 2576 14:12:38 -575.998300 0.4662 BFGS: 2577 14:12:39 -575.998829 0.4467 BFGS: 2578 14:12:40 -575.999335 0.4271 BFGS: 2579 14:12:40 -575.999818 0.4075 BFGS: 2580 14:12:41 -576.000279 0.3878 BFGS: 2581 14:12:43 -576.000718 0.3681 BFGS: 2582 14:12:44 -576.001134 0.3484 BFGS: 2583 14:12:45 -576.001530 0.3286 BFGS: 2584 14:12:46 -576.001880 0.3118 BFGS: 2585 14:12:46 -576.002227 0.2936 BFGS: 2586 14:12:47 -576.002554 0.2742 BFGS: 2587 14:12:48 -576.002860 0.2546 BFGS: 2588 14:12:49 -576.003144 0.2348 BFGS: 2589 14:12:49 -576.003404 0.2150 BFGS: 2590 14:12:51 -576.003642 0.1951 BFGS: 2591 14:12:52 -576.003857 0.1751 BFGS: 2592 14:12:54 -576.004049 0.1551 BFGS: 2593 14:12:55 -576.004217 0.1350 BFGS: 2594 14:12:56 -576.004362 0.1149 BFGS: 2595 14:12:57 -576.004484 0.0947 BFGS: 2596 14:12:57 -576.004582 0.0745 BFGS: 2597 14:12:59 -576.004657 0.0542 BFGS: 2598 14:13:00 -576.004708 0.0476 BFGS: 2599 14:13:01 -576.004743 0.0202 BFGS: 2600 14:13:02 -576.004757 0.0030 BFGS: 2601 14:13:02 -576.004757 0.0014 BFGS: 2602 14:13:02 -576.004757 0.0007 BFGS: 2603 14:13:03 -576.004757 0.0002 BFGS: 2604 14:13:03 -576.004757 0.0002 BFGS: 2605 14:13:03 -576.004757 0.0001 BFGS: 2606 14:13:04 -576.004757 0.0000 BFGS: 2607 14:13:05 -576.004757 0.0000 BFGS: 2608 14:13:06 -576.004757 0.0000 BFGS: 2609 14:13:07 -576.004757 0.0000 BFGS: 2610 14:13:07 -576.004757 0.0000 BFGS: 2611 14:13:08 -576.004757 0.0000 BFGS: 2612 14:13:09 -576.004757 0.0000 BFGS: 2613 14:13:10 -576.004757 0.0000 Minimization converged after 2613 steps. Maximum force component: 7.494797894797142e-09 eV/Angstrom Maximum stress component: 2.082883830274472e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 6.84500367e-02 7.98915558e-01] [5.00000000e-01 9.31549963e-01 2.98915558e-01] [3.73727784e-27 5.28306266e-01 6.32645167e-01] [5.00000000e-01 4.71693734e-01 1.32645167e-01] [5.75036459e-29 3.58944221e-01 4.77883053e-01] [5.00000000e-01 6.41055779e-01 9.77883053e-01] [8.39175947e-01 2.49514624e-01 2.84002029e-01] [6.60824053e-01 7.50485376e-01 7.84002029e-01] [3.39175947e-01 7.50485376e-01 7.84002029e-01] [1.60824053e-01 2.49514624e-01 2.84002029e-01] [6.54153164e-01 3.00997360e-01 5.81918265e-02] [8.45846836e-01 6.99002640e-01 5.58191827e-01] [1.54153164e-01 6.99002640e-01 5.58191827e-01] [3.45846836e-01 3.00997360e-01 5.81918265e-02] [0.00000000e+00 5.67006514e-01 1.00700771e-01] [5.00000000e-01 4.32993486e-01 6.00700771e-01]] cellpar = Cell([1.9468121887417562, 2.865024198955903, 2.052988245348005]) forces = [[ 9.82888976e-29 -3.96527223e-09 -1.27692870e-09] [-4.91444488e-29 3.96527223e-09 -1.27692870e-09] [ 0.00000000e+00 2.53595989e-09 2.12434635e-10] [ 0.00000000e+00 -2.53595989e-09 2.12434635e-10] [ 1.22861122e-28 3.72217096e-09 3.13753802e-09] [ 0.00000000e+00 -3.72217096e-09 3.13753802e-09] [ 7.74034467e-10 -7.49479789e-09 2.93067816e-09] [-7.74034467e-10 7.49479789e-09 2.93067816e-09] [ 7.74034467e-10 7.49479789e-09 2.93067816e-09] [-7.74034467e-10 -7.49479789e-09 2.93067816e-09] [-2.59324296e-09 2.82248415e-09 -4.30138836e-09] [ 2.59324296e-09 -2.82248415e-09 -4.30138836e-09] [-2.59324296e-09 -2.82248415e-09 -4.30138836e-09] [ 2.59324296e-09 2.82248415e-09 -4.30138836e-09] [ 0.00000000e+00 2.60381622e-09 6.68405172e-10] [ 0.00000000e+00 -2.60381622e-09 6.68405172e-10]] stress = [-8.45437633e-11 -1.25437035e-09 -2.08288383e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -36.00029730035401 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.82095887 0.99531916] [0. 0.56331613 0.34740753] [0. 0.06890103 0.96536255] [0.84644677 0.85111053 0.389289 ] [0.81423057 0.72029159 0.90032855] [0. 0.76655011 0.30167565]] spacegroup = 31 cell = [[5.4039, 0, 0], [0, 4.9139, 0], [0, 0, 5.1415]] ========================================= Step Time Energy fmax BFGS: 0 14:13:15 -73.354049 7.5145 BFGS: 1 14:13:15 -74.307525 23.6550 BFGS: 2 14:13:15 -74.243661 13.3781 BFGS: 3 14:13:16 -73.090066 31.8993 BFGS: 4 14:13:16 -74.923928 8.2379 BFGS: 5 14:13:16 -75.389878 7.0627 BFGS: 6 14:13:16 -73.616549 39.1281 BFGS: 7 14:13:17 -75.545534 3.2298 BFGS: 8 14:13:17 -75.562385 2.4324 BFGS: 9 14:13:17 -75.585066 4.3183 BFGS: 10 14:13:17 -75.642612 1.7605 BFGS: 11 14:13:17 -75.702537 0.6143 BFGS: 12 14:13:18 -75.825663 1.7395 BFGS: 13 14:13:18 -75.932588 3.4267 BFGS: 14 14:13:18 -76.030864 4.8661 BFGS: 15 14:13:18 -76.129241 6.0225 BFGS: 16 14:13:18 -76.236064 6.9013 BFGS: 17 14:13:18 -76.356230 7.5542 BFGS: 18 14:13:18 -76.491702 8.0539 BFGS: 19 14:13:18 -76.639862 8.4817 BFGS: 20 14:13:19 -76.796406 8.8655 BFGS: 21 14:13:19 -76.963374 9.2125 BFGS: 22 14:13:19 -77.140203 9.5325 BFGS: 23 14:13:19 -77.326356 9.8372 BFGS: 24 14:13:19 -77.521283 10.1353 BFGS: 25 14:13:19 -77.724412 10.4333 BFGS: 26 14:13:19 -77.935411 10.7360 BFGS: 27 14:13:20 -78.152892 11.0465 BFGS: 28 14:13:20 -78.376570 11.3680 BFGS: 29 14:13:20 -78.605781 11.7013 BFGS: 30 14:13:21 -78.839940 12.0463 BFGS: 31 14:13:21 -79.077919 12.4030 BFGS: 32 14:13:21 -79.318222 12.7685 BFGS: 33 14:13:21 -79.560409 13.1322 BFGS: 34 14:13:22 -79.802081 13.4929 BFGS: 35 14:13:22 -80.040423 13.8522 BFGS: 36 14:13:22 -80.277758 14.2069 BFGS: 37 14:13:22 -80.515023 14.5556 BFGS: 38 14:13:23 -80.753937 14.8992 BFGS: 39 14:13:23 -80.998853 15.2329 BFGS: 40 14:13:23 -81.258020 15.5535 BFGS: 41 14:13:24 -81.542741 15.8678 BFGS: 42 14:13:24 -81.878462 16.1845 BFGS: 43 14:13:24 -82.332074 16.5485 BFGS: 44 14:13:25 -83.098655 17.0119 BFGS: 45 14:13:25 -84.151451 18.1899 BFGS: 46 14:13:25 -85.598194 19.7225 BFGS: 47 14:13:25 -87.305830 18.5212 BFGS: 48 14:13:26 -88.485944 19.0466 BFGS: 49 14:13:26 -89.007420 19.1442 BFGS: 50 14:13:27 -89.525278 19.1801 BFGS: 51 14:13:27 -90.051437 19.2113 BFGS: 52 14:13:27 -90.579993 19.2392 BFGS: 53 14:13:28 -91.107579 19.2591 BFGS: 54 14:13:28 -91.635409 19.2734 BFGS: 55 14:13:28 -92.173004 19.2820 BFGS: 56 14:13:29 -92.725591 19.2771 BFGS: 57 14:13:29 -93.305338 19.2575 BFGS: 58 14:13:29 -93.914744 19.2092 BFGS: 59 14:13:29 -94.569216 19.1346 BFGS: 60 14:13:30 -95.250939 19.0096 BFGS: 61 14:13:30 -95.986330 18.9975 BFGS: 62 14:13:30 -96.736537 19.4259 BFGS: 63 14:13:31 -97.549415 18.6012 BFGS: 64 14:13:31 -98.385020 18.0419 BFGS: 65 14:13:32 -99.242571 17.6207 BFGS: 66 14:13:32 -100.103968 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14:14:06 -223.437971 29.0154 BFGS: 145 14:14:06 -225.967409 29.3330 BFGS: 146 14:14:07 -228.360388 29.4904 BFGS: 147 14:14:07 -230.603924 29.4416 BFGS: 148 14:14:08 -232.697441 29.2006 BFGS: 149 14:14:08 -234.636091 28.7767 BFGS: 150 14:14:09 -236.408852 28.1572 BFGS: 151 14:14:10 -238.010128 27.3613 BFGS: 152 14:14:10 -239.427850 26.3636 BFGS: 153 14:14:11 -240.660584 25.1971 BFGS: 154 14:14:11 -241.711608 23.8642 BFGS: 155 14:14:12 -242.601456 22.5380 BFGS: 156 14:14:12 -243.353347 21.0514 BFGS: 157 14:14:13 -244.012112 19.8083 BFGS: 158 14:14:13 -244.625969 18.6723 BFGS: 159 14:14:14 -245.205684 17.7013 BFGS: 160 14:14:14 -245.765620 16.9310 BFGS: 161 14:14:15 -246.300045 16.2464 BFGS: 162 14:14:15 -246.820154 15.6979 BFGS: 163 14:14:16 -247.327080 15.3268 BFGS: 164 14:14:16 -247.832909 15.3797 BFGS: 165 14:14:17 -248.321646 15.4084 BFGS: 166 14:14:17 -248.777343 15.4996 BFGS: 167 14:14:18 -249.209445 15.7535 BFGS: 168 14:14:19 -249.627108 15.9744 BFGS: 169 14:14:19 -250.032752 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14:14:35 -263.332177 18.4813 BFGS: 196 14:14:35 -264.423684 18.8385 BFGS: 197 14:14:36 -265.579794 19.1945 BFGS: 198 14:14:37 -266.789972 19.5253 BFGS: 199 14:14:38 -268.048698 19.8235 BFGS: 200 14:14:39 -269.347726 20.0429 BFGS: 201 14:14:39 -270.678166 20.1737 BFGS: 202 14:14:40 -272.025765 20.1703 BFGS: 203 14:14:40 -273.222130 20.6706 BFGS: 204 14:14:41 -274.328697 19.9185 BFGS: 205 14:14:41 -275.462296 19.7407 BFGS: 206 14:14:42 -276.529267 21.0557 BFGS: 207 14:14:43 -277.600587 18.5434 BFGS: 208 14:14:43 -278.587375 18.9602 BFGS: 209 14:14:44 -279.564676 19.3576 BFGS: 210 14:14:45 -280.539742 19.7553 BFGS: 211 14:14:45 -281.512170 20.1485 BFGS: 212 14:14:46 -282.480584 20.5699 BFGS: 213 14:14:46 -283.444466 21.0216 BFGS: 214 14:14:46 -284.400295 21.4499 BFGS: 215 14:14:46 -285.353121 21.9475 BFGS: 216 14:14:46 -286.298028 22.4676 BFGS: 217 14:14:46 -287.236737 23.0299 BFGS: 218 14:14:47 -288.165766 23.6115 BFGS: 219 14:14:48 -289.085651 24.2230 BFGS: 220 14:14:49 -289.999551 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14:15:08 -316.718592 50.3305 BFGS: 247 14:15:09 -317.570660 51.5484 BFGS: 248 14:15:09 -318.383661 52.7012 BFGS: 249 14:15:10 -319.189683 53.6617 BFGS: 250 14:15:10 -320.020514 54.2765 BFGS: 251 14:15:11 -320.900159 54.2403 BFGS: 252 14:15:12 -321.866729 53.2157 BFGS: 253 14:15:12 -322.964768 50.3269 BFGS: 254 14:15:13 -324.283062 43.2210 BFGS: 255 14:15:14 -325.557760 35.1851 BFGS: 256 14:15:14 -326.910247 33.0756 BFGS: 257 14:15:15 -328.103651 31.2109 BFGS: 258 14:15:16 -329.366942 29.5348 BFGS: 259 14:15:17 -331.067799 24.9148 BFGS: 260 14:15:17 -332.602261 22.4347 BFGS: 261 14:15:18 -334.144150 19.8700 BFGS: 262 14:15:19 -335.708958 17.3064 BFGS: 263 14:15:20 -337.280294 17.0253 BFGS: 264 14:15:20 -338.846826 19.0119 BFGS: 265 14:15:21 -340.395744 22.5134 BFGS: 266 14:15:22 -341.923351 26.1804 BFGS: 267 14:15:23 -343.434648 29.9045 BFGS: 268 14:15:24 -344.946292 33.6329 BFGS: 269 14:15:24 -346.482072 37.2934 BFGS: 270 14:15:26 -348.054166 40.8207 BFGS: 271 14:15:26 -349.673053 44.1687 BFGS: 272 14:15:27 -351.326470 47.2435 BFGS: 273 14:15:28 -352.988613 49.8572 BFGS: 274 14:15:29 -354.639657 51.7813 BFGS: 275 14:15:29 -356.225564 52.7173 BFGS: 276 14:15:30 -357.728928 53.0192 BFGS: 277 14:15:31 -359.266635 53.1532 BFGS: 278 14:15:31 -360.863465 53.2779 BFGS: 279 14:15:32 -362.515119 53.3405 BFGS: 280 14:15:32 -364.209030 53.4213 BFGS: 281 14:15:33 -365.938492 53.5067 BFGS: 282 14:15:34 -367.678262 53.4885 BFGS: 283 14:15:35 -369.422318 53.3975 BFGS: 284 14:15:36 -371.184824 53.3053 BFGS: 285 14:15:37 -372.957395 53.1407 BFGS: 286 14:15:37 -374.793259 53.1890 BFGS: 287 14:15:38 -376.628154 54.2081 BFGS: 288 14:15:39 -378.457379 55.6054 BFGS: 289 14:15:39 -380.293430 56.7837 BFGS: 290 14:15:40 -382.132992 58.3417 BFGS: 291 14:15:41 -384.067132 59.9752 BFGS: 292 14:15:41 -386.230279 62.6032 BFGS: 293 14:15:42 -388.835378 65.5118 BFGS: 294 14:15:43 -391.955456 68.9790 BFGS: 295 14:15:44 -395.844946 71.9159 BFGS: 296 14:15:45 -399.160593 74.0104 BFGS: 297 14:15:46 -402.437347 74.9437 BFGS: 298 14:15:47 -405.532530 75.4327 BFGS: 299 14:15:48 -408.690535 74.8746 BFGS: 300 14:15:48 -411.776171 73.8217 BFGS: 301 14:15:49 -415.015682 71.5799 BFGS: 302 14:15:50 -418.333544 68.7610 BFGS: 303 14:15:51 -422.036403 64.6556 BFGS: 304 14:15:52 -426.078982 60.1317 BFGS: 305 14:15:53 -430.946569 54.1270 BFGS: 306 14:15:53 -435.935253 48.8542 BFGS: 307 14:15:54 -440.940104 41.9788 BFGS: 308 14:15:55 -444.389782 37.5946 BFGS: 309 14:15:56 -446.555884 34.5050 BFGS: 310 14:15:57 -447.844051 37.2906 BFGS: 311 14:15:58 -449.522133 39.1426 BFGS: 312 14:15:59 -451.694934 44.9659 BFGS: 313 14:16:00 -454.463776 51.3244 BFGS: 314 14:16:02 -457.586647 57.0823 BFGS: 315 14:16:03 -460.082124 57.4870 BFGS: 316 14:16:03 -463.323872 50.1360 BFGS: 317 14:16:04 -466.214255 41.8693 BFGS: 318 14:16:05 -467.695003 35.1376 BFGS: 319 14:16:05 -468.809187 31.3381 BFGS: 320 14:16:06 -469.564331 30.3989 BFGS: 321 14:16:08 -470.008044 34.0346 BFGS: 322 14:16:09 -470.740071 41.6757 BFGS: 323 14:16:10 -471.204784 43.5185 BFGS: 324 14:16:10 -472.202666 44.6387 BFGS: 325 14:16:11 -473.129355 44.0427 BFGS: 326 14:16:13 -475.097250 41.5680 BFGS: 327 14:16:14 -476.964742 38.7421 BFGS: 328 14:16:14 -478.718417 35.7863 BFGS: 329 14:16:15 -480.380934 32.8188 BFGS: 330 14:16:15 -481.852120 30.2346 BFGS: 331 14:16:16 -483.061905 27.9298 BFGS: 332 14:16:17 -484.028371 26.1596 BFGS: 333 14:16:19 -484.858870 24.6092 BFGS: 334 14:16:20 -485.712137 23.3802 BFGS: 335 14:16:21 -486.832967 22.1728 BFGS: 336 14:16:22 -488.528482 21.2223 BFGS: 337 14:16:22 -490.413488 20.6683 BFGS: 338 14:16:24 -492.207563 20.3667 BFGS: 339 14:16:25 -493.824695 19.4505 BFGS: 340 14:16:26 -495.113435 16.9948 BFGS: 341 14:16:27 -495.620542 18.6347 BFGS: 342 14:16:28 -495.840099 21.5637 BFGS: 343 14:16:28 -496.091859 22.7158 BFGS: 344 14:16:28 -496.273900 26.9117 BFGS: 345 14:16:29 -496.600715 27.7786 BFGS: 346 14:16:30 -497.262431 28.9456 BFGS: 347 14:16:31 -498.516149 24.9914 BFGS: 348 14:16:32 -501.009152 21.4150 BFGS: 349 14:16:33 -503.228584 12.6550 BFGS: 350 14:16:33 -504.049296 16.0285 BFGS: 351 14:16:34 -504.343162 13.6453 BFGS: 352 14:16:35 -504.529645 15.0885 BFGS: 353 14:16:35 -504.656627 15.7719 BFGS: 354 14:16:36 -504.776552 16.5001 BFGS: 355 14:16:37 -504.922873 16.8594 BFGS: 356 14:16:37 -505.071247 17.0280 BFGS: 357 14:16:38 -505.241694 16.9694 BFGS: 358 14:16:39 -505.507327 16.6799 BFGS: 359 14:16:39 -505.929692 15.9696 BFGS: 360 14:16:40 -506.815733 14.5573 BFGS: 361 14:16:41 -508.548171 18.0910 BFGS: 362 14:16:42 -509.576325 21.5466 BFGS: 363 14:16:43 -510.094650 22.0341 BFGS: 364 14:16:43 -510.217329 21.3350 BFGS: 365 14:16:44 -510.297343 21.0761 BFGS: 366 14:16:45 -510.319596 20.7484 BFGS: 367 14:16:45 -510.423521 20.9479 BFGS: 368 14:16:46 -510.571148 20.6271 BFGS: 369 14:16:47 -510.939818 21.1636 BFGS: 370 14:16:49 -511.796956 21.7102 BFGS: 371 14:16:49 -513.183824 21.4804 BFGS: 372 14:16:50 -514.798007 20.5388 BFGS: 373 14:16:51 -516.727710 19.9361 BFGS: 374 14:16:52 -519.333211 19.3700 BFGS: 375 14:16:53 -522.418789 17.0253 BFGS: 376 14:16:54 -525.108623 14.5753 BFGS: 377 14:16:55 -526.812836 16.9076 BFGS: 378 14:16:55 -526.996226 17.7643 BFGS: 379 14:16:57 -527.135608 17.8284 BFGS: 380 14:16:57 -527.204686 17.5973 BFGS: 381 14:16:58 -527.278932 17.2409 BFGS: 382 14:16:59 -527.366044 16.5294 BFGS: 383 14:17:00 -527.388173 16.1607 BFGS: 384 14:17:01 -527.402834 16.1892 BFGS: 385 14:17:02 -527.410156 16.1296 BFGS: 386 14:17:03 -527.430235 16.0614 BFGS: 387 14:17:04 -527.467358 15.9671 BFGS: 388 14:17:04 -527.568003 15.8132 BFGS: 389 14:17:05 -527.806754 16.7886 BFGS: 390 14:17:06 -528.375228 18.3639 BFGS: 391 14:17:07 -529.523001 19.5261 BFGS: 392 14:17:08 -530.780595 19.4644 BFGS: 393 14:17:09 -532.122118 18.3780 BFGS: 394 14:17:10 -533.518644 15.9673 BFGS: 395 14:17:10 -534.981705 11.1183 BFGS: 396 14:17:11 -536.019459 7.5088 BFGS: 397 14:17:12 -536.136311 9.4893 BFGS: 398 14:17:13 -536.567223 6.6053 BFGS: 399 14:17:13 -536.639373 5.9842 BFGS: 400 14:17:14 -536.652612 5.8041 BFGS: 401 14:17:15 -536.657154 5.5773 BFGS: 402 14:17:16 -536.661174 5.2001 BFGS: 403 14:17:18 -536.662375 4.9985 BFGS: 404 14:17:18 -536.663067 4.9050 BFGS: 405 14:17:19 -536.663304 4.8164 BFGS: 406 14:17:20 -536.663518 4.6793 BFGS: 407 14:17:21 -536.663553 4.6648 BFGS: 408 14:17:22 -536.663600 4.6560 BFGS: 409 14:17:23 -536.663664 4.6613 BFGS: 410 14:17:24 -536.663869 4.6600 BFGS: 411 14:17:25 -536.664375 4.6680 BFGS: 412 14:17:26 -536.665747 4.6688 BFGS: 413 14:17:27 -536.669301 4.6782 BFGS: 414 14:17:28 -536.678597 4.7359 BFGS: 415 14:17:29 -536.702492 4.8417 BFGS: 416 14:17:30 -536.762422 4.9270 BFGS: 417 14:17:31 -536.902829 4.8045 BFGS: 418 14:17:32 -537.183415 4.2915 BFGS: 419 14:17:33 -537.589709 3.3825 BFGS: 420 14:17:34 -537.851389 1.8302 BFGS: 421 14:17:35 -537.905051 0.4508 BFGS: 422 14:17:36 -537.910176 0.1000 BFGS: 423 14:17:38 -537.910363 0.0388 BFGS: 424 14:17:38 -537.910373 0.0147 BFGS: 425 14:17:39 -537.910374 0.0052 BFGS: 426 14:17:40 -537.910375 0.0009 BFGS: 427 14:17:41 -537.910375 0.0003 BFGS: 428 14:17:42 -537.910375 0.0001 BFGS: 429 14:17:43 -537.910375 0.0000 BFGS: 430 14:17:44 -537.910375 0.0000 BFGS: 431 14:17:44 -537.910375 0.0000 BFGS: 432 14:17:45 -537.910375 0.0000 BFGS: 433 14:17:46 -537.910375 0.0000 BFGS: 434 14:17:47 -537.910375 0.0000 BFGS: 435 14:17:48 -537.910375 0.0000 Minimization converged after 435 steps. Maximum force component: 1.4802808024055177e-08 eV/Angstrom Maximum stress component: 2.471900611586597e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 5.84718297e-01 6.48906024e-01] [5.00000000e-01 4.15281703e-01 1.48906024e-01] [1.54074396e-31 5.44053089e-01 1.48177331e-01] [5.00000000e-01 4.55946911e-01 6.48177331e-01] [0.00000000e+00 3.16254719e-01 3.47250523e-02] [5.00000000e-01 6.83745281e-01 5.34725052e-01] [8.52562524e-01 7.50195197e-01 1.46732096e-01] [6.47437476e-01 2.49804803e-01 6.46732096e-01] [3.52562524e-01 2.49804803e-01 6.46732096e-01] [1.47437476e-01 7.50195197e-01 1.46732096e-01] [6.45056968e-01 8.16765540e-01 3.40963825e-01] [8.54943032e-01 1.83234460e-01 8.40963825e-01] [1.45056968e-01 1.83234460e-01 8.40963825e-01] [3.54943032e-01 8.16765540e-01 3.40963825e-01] [0.00000000e+00 7.01206306e-02 3.81806670e-01] [5.00000000e-01 9.29879369e-01 8.81806670e-01]] cellpar = Cell([2.0804282227503834, 2.66440742966142, 2.095758566883261]) forces = [[ 0.00000000e+00 1.87907659e-09 -1.48028080e-08] [ 5.25173917e-29 -1.87907659e-09 -1.48028080e-08] [ 0.00000000e+00 9.90812808e-09 1.36357632e-08] [ 0.00000000e+00 -9.90812808e-09 1.36357632e-08] [ 0.00000000e+00 -8.58690367e-09 -1.21404044e-09] [-1.31293479e-29 8.58690367e-09 -1.21404044e-09] [ 2.03108712e-09 -5.45094551e-09 4.28903838e-09] [-2.03108712e-09 5.45094551e-09 4.28903838e-09] [ 2.03108712e-09 5.45094551e-09 4.28903838e-09] [-2.03108712e-09 -5.45094551e-09 4.28903838e-09] [-5.43633751e-09 -2.92628613e-09 1.56307078e-09] [ 5.43633751e-09 2.92628613e-09 1.56307078e-09] [-5.43633751e-09 2.92628613e-09 1.56307078e-09] [ 5.43633751e-09 -2.92628613e-09 1.56307078e-09] [ 0.00000000e+00 1.26551311e-08 -9.32318858e-09] [ 0.00000000e+00 -1.26551311e-08 -9.32318858e-09]] stress = [ 2.30663105e-09 -4.49898663e-10 2.47190061e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -33.61939840788277 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.83111702 0.007388 ] [0. 0.55243661 0.34592823] [0. 0.08574537 0.98352483] [0.85089918 0.84428987 0.3991179 ] [0.82011673 0.72963395 0.91141644] [0. 0.76210457 0.30919025]] spacegroup = 31 cell = [[5.5724, 0, 0], [0, 4.7991, 0], [0, 0, 5.1838]] ========================================= Step Time Energy fmax BFGS: 0 14:17:54 -73.269211 7.5266 BFGS: 1 14:17:54 -74.243421 24.1918 BFGS: 2 14:17:54 -74.318413 12.3873 BFGS: 3 14:17:54 -72.471634 39.3852 BFGS: 4 14:17:54 -74.577752 9.7486 BFGS: 5 14:17:54 -75.097547 9.1092 BFGS: 6 14:17:55 -73.204975 32.9895 BFGS: 7 14:17:55 -75.297333 5.7610 BFGS: 8 14:17:55 -74.228909 17.0798 BFGS: 9 14:17:55 -75.470353 2.0198 BFGS: 10 14:17:56 -75.501738 1.1788 BFGS: 11 14:17:56 -75.541594 1.7535 BFGS: 12 14:17:56 -75.606504 3.4728 BFGS: 13 14:17:57 -75.713332 5.1146 BFGS: 14 14:17:57 -75.890413 3.9003 BFGS: 15 14:17:57 -76.088698 2.8505 BFGS: 16 14:17:57 -76.294964 0.9733 BFGS: 17 14:17:57 -76.495559 2.2076 BFGS: 18 14:17:58 -76.632492 4.5204 BFGS: 19 14:17:58 -76.921830 4.4745 BFGS: 20 14:17:58 -77.180141 4.9668 BFGS: 21 14:17:58 -77.423677 6.0320 BFGS: 22 14:17:59 -77.654620 7.0788 BFGS: 23 14:17:59 -77.877183 7.9082 BFGS: 24 14:17:59 -78.097979 8.5745 BFGS: 25 14:17:59 -78.324205 9.1485 BFGS: 26 14:18:00 -78.562213 9.6967 BFGS: 27 14:18:00 -78.815125 10.2753 BFGS: 28 14:18:00 -79.084112 10.9195 BFGS: 29 14:18:01 -79.365000 11.6540 BFGS: 30 14:18:01 -79.641071 12.4955 BFGS: 31 14:18:01 -79.916275 13.3942 BFGS: 32 14:18:01 -80.192669 14.3069 BFGS: 33 14:18:01 -80.474285 15.2215 BFGS: 34 14:18:02 -80.767765 16.1313 BFGS: 35 14:18:02 -81.081438 16.9911 BFGS: 36 14:18:02 -81.423336 17.7783 BFGS: 37 14:18:02 -81.804920 18.4274 BFGS: 38 14:18:03 -82.241310 18.8150 BFGS: 39 14:18:03 -82.770360 18.7674 BFGS: 40 14:18:03 -83.472021 18.2866 BFGS: 41 14:18:03 -84.336018 18.0262 BFGS: 42 14:18:03 -85.503314 19.8890 BFGS: 43 14:18:04 -86.864204 19.6589 BFGS: 44 14:18:04 -87.638398 18.7946 BFGS: 45 14:18:04 -88.123985 18.3118 BFGS: 46 14:18:04 -88.581380 17.7951 BFGS: 47 14:18:04 -89.014917 17.2405 BFGS: 48 14:18:05 -89.435750 16.6553 BFGS: 49 14:18:05 -89.851918 16.0505 BFGS: 50 14:18:05 -90.265986 15.4271 BFGS: 51 14:18:05 -90.678710 15.3310 BFGS: 52 14:18:06 -91.089336 15.2575 BFGS: 53 14:18:06 -91.497590 15.1895 BFGS: 54 14:18:06 -91.902735 15.1292 BFGS: 55 14:18:06 -92.304040 15.0787 BFGS: 56 14:18:06 -92.701317 15.0415 BFGS: 57 14:18:06 -93.094770 15.0183 BFGS: 58 14:18:06 -93.485113 15.0128 BFGS: 59 14:18:06 -93.872829 15.0242 BFGS: 60 14:18:06 -94.257899 15.0559 BFGS: 61 14:18:07 -94.641030 15.1048 BFGS: 62 14:18:07 -95.022246 15.1744 BFGS: 63 14:18:08 -95.402762 15.2549 BFGS: 64 14:18:08 -95.781875 15.3591 BFGS: 65 14:18:08 -96.161476 15.4761 BFGS: 66 14:18:09 -96.541339 15.6028 BFGS: 67 14:18:10 -96.919700 15.7367 BFGS: 68 14:18:10 -97.295837 15.8772 BFGS: 69 14:18:10 -97.667743 16.0208 BFGS: 70 14:18:11 -98.033850 16.1654 BFGS: 71 14:18:11 -98.394279 16.3096 BFGS: 72 14:18:11 -98.750140 16.4589 BFGS: 73 14:18:12 -99.102740 16.6182 BFGS: 74 14:18:12 -99.453400 16.7858 BFGS: 75 14:18:13 -99.798369 16.9796 BFGS: 76 14:18:13 -100.144039 17.2017 BFGS: 77 14:18:13 -100.492552 17.4529 BFGS: 78 14:18:14 -100.847558 17.7360 BFGS: 79 14:18:15 -101.213098 18.0517 BFGS: 80 14:18:15 -101.598171 18.4033 BFGS: 81 14:18:15 -102.003793 18.7709 BFGS: 82 14:18:15 -102.438039 19.1745 BFGS: 83 14:18:16 -102.905227 19.6022 BFGS: 84 14:18:16 -103.414489 20.0477 BFGS: 85 14:18:17 -103.977555 20.5044 BFGS: 86 14:18:17 -104.607784 20.9604 BFGS: 87 14:18:17 -105.322422 21.4065 BFGS: 88 14:18:18 -106.140663 21.8276 BFGS: 89 14:18:18 -107.089215 22.2087 BFGS: 90 14:18:18 -108.207384 22.5119 BFGS: 91 14:18:18 -109.519155 22.7439 BFGS: 92 14:18:19 -111.012182 22.9365 BFGS: 93 14:18:19 -112.742199 23.0099 BFGS: 94 14:18:20 -114.646364 23.0330 BFGS: 95 14:18:20 -116.724921 22.9580 BFGS: 96 14:18:21 -118.833223 22.8794 BFGS: 97 14:18:21 -120.921382 22.7504 BFGS: 98 14:18:22 -122.797635 22.7296 BFGS: 99 14:18:22 -124.515496 22.7547 BFGS: 100 14:18:23 -126.795130 22.1406 BFGS: 101 14:18:23 -128.615661 21.8816 BFGS: 102 14:18:23 -130.469129 21.4428 BFGS: 103 14:18:24 -132.136807 21.1043 BFGS: 104 14:18:24 -133.612335 20.8642 BFGS: 105 14:18:25 -134.878523 20.7444 BFGS: 106 14:18:25 -136.003556 20.6390 BFGS: 107 14:18:25 -137.001346 20.6730 BFGS: 108 14:18:26 -137.893529 20.7414 BFGS: 109 14:18:26 -138.772481 20.7842 BFGS: 110 14:18:27 -139.603789 20.9567 BFGS: 111 14:18:27 -140.355239 21.1533 BFGS: 112 14:18:27 -141.077314 21.3658 BFGS: 113 14:18:28 -141.776213 21.5861 BFGS: 114 14:18:28 -142.452797 21.8126 BFGS: 115 14:18:29 -143.129802 22.0261 BFGS: 116 14:18:29 -143.854775 22.1862 BFGS: 117 14:18:30 -144.664714 22.2740 BFGS: 118 14:18:30 -145.379172 22.4066 BFGS: 119 14:18:31 -146.097045 22.5176 BFGS: 120 14:18:31 -146.826760 22.5915 BFGS: 121 14:18:31 -147.567424 22.6350 BFGS: 122 14:18:32 -148.325176 22.6479 BFGS: 123 14:18:32 -149.100923 22.6347 BFGS: 124 14:18:32 -149.900426 22.5978 BFGS: 125 14:18:33 -150.729581 22.5410 BFGS: 126 14:18:33 -151.595003 22.4678 BFGS: 127 14:18:33 -152.503568 22.3808 BFGS: 128 14:18:34 -153.461943 22.2813 BFGS: 129 14:18:34 -154.477008 22.1689 BFGS: 130 14:18:35 -155.551169 22.0427 BFGS: 131 14:18:35 -156.685650 21.9036 BFGS: 132 14:18:36 -157.881757 21.7428 BFGS: 133 14:18:36 -159.134930 21.5644 BFGS: 134 14:18:37 -160.446628 21.3645 BFGS: 135 14:18:37 -161.807487 21.1428 BFGS: 136 14:18:38 -163.212823 20.8990 BFGS: 137 14:18:38 -164.661236 20.6337 BFGS: 138 14:18:38 -166.150047 20.3482 BFGS: 139 14:18:38 -167.680022 20.0372 BFGS: 140 14:18:39 -169.253685 19.7124 BFGS: 141 14:18:39 -170.861172 19.6751 BFGS: 142 14:18:40 -172.516892 20.0913 BFGS: 143 14:18:40 -174.220975 20.5132 BFGS: 144 14:18:40 -175.982024 20.9619 BFGS: 145 14:18:41 -177.807027 21.3886 BFGS: 146 14:18:41 -179.700811 21.8275 BFGS: 147 14:18:42 -181.680126 22.2365 BFGS: 148 14:18:42 -183.752324 22.6776 BFGS: 149 14:18:43 -185.935279 23.0672 BFGS: 150 14:18:44 -188.254355 23.4541 BFGS: 151 14:18:44 -190.727745 23.7784 BFGS: 152 14:18:45 -193.390286 24.0294 BFGS: 153 14:18:45 -196.271904 24.1731 BFGS: 154 14:18:46 -199.391419 24.1396 BFGS: 155 14:18:46 -202.755329 23.9357 BFGS: 156 14:18:47 -206.344335 23.5184 BFGS: 157 14:18:47 -210.124746 23.3295 BFGS: 158 14:18:48 -214.073910 23.6687 BFGS: 159 14:18:48 -219.002216 24.0549 BFGS: 160 14:18:49 -221.857989 25.6145 BFGS: 161 14:18:49 -224.007586 26.2964 BFGS: 162 14:18:49 -225.800287 28.1705 BFGS: 163 14:18:50 -227.569507 29.0415 BFGS: 164 14:18:50 -229.313963 29.8501 BFGS: 165 14:18:51 -231.047046 30.5297 BFGS: 166 14:18:51 -232.931652 29.9492 BFGS: 167 14:18:51 -234.814536 28.7473 BFGS: 168 14:18:52 -236.503082 27.3347 BFGS: 169 14:18:52 -238.406373 28.1152 BFGS: 170 14:18:53 -240.190636 27.7735 BFGS: 171 14:18:53 -241.949979 27.5661 BFGS: 172 14:18:54 -243.693456 27.1551 BFGS: 173 14:18:55 -245.429689 26.9372 BFGS: 174 14:18:55 -247.157099 26.5095 BFGS: 175 14:18:55 -248.881704 26.2757 BFGS: 176 14:18:56 -250.590135 25.7514 BFGS: 177 14:18:57 -252.290120 25.4228 BFGS: 178 14:18:57 -253.958245 24.6865 BFGS: 179 14:18:57 -255.601132 24.1879 BFGS: 180 14:18:58 -257.194600 23.1048 BFGS: 181 14:18:58 -258.746139 22.3405 BFGS: 182 14:18:59 -260.215796 20.7021 BFGS: 183 14:18:59 -261.628224 19.5352 BFGS: 184 14:19:00 -262.931811 17.1412 BFGS: 185 14:19:00 -264.183431 15.4110 BFGS: 186 14:19:01 -265.279099 12.0352 BFGS: 187 14:19:01 -266.125661 10.2162 BFGS: 188 14:19:02 -266.846545 9.4048 BFGS: 189 14:19:03 -267.491109 8.8494 BFGS: 190 14:19:03 -268.127168 8.5988 BFGS: 191 14:19:04 -268.750408 8.5656 BFGS: 192 14:19:04 -269.404030 8.5591 BFGS: 193 14:19:05 -270.076407 8.6422 BFGS: 194 14:19:05 -270.791987 10.5236 BFGS: 195 14:19:06 -271.544932 12.6307 BFGS: 196 14:19:07 -272.335978 14.8605 BFGS: 197 14:19:08 -273.087118 17.3864 BFGS: 198 14:19:09 -273.864781 20.1268 BFGS: 199 14:19:09 -274.685769 22.9184 BFGS: 200 14:19:10 -275.592436 25.8282 BFGS: 201 14:19:10 -276.643246 28.7352 BFGS: 202 14:19:10 -277.922775 31.6512 BFGS: 203 14:19:11 -279.345920 34.0197 BFGS: 204 14:19:11 -280.949509 35.8632 BFGS: 205 14:19:12 -282.774613 37.0556 BFGS: 206 14:19:12 -284.856862 37.7621 BFGS: 207 14:19:13 -287.237202 37.9112 BFGS: 208 14:19:14 -289.931099 37.7348 BFGS: 209 14:19:14 -292.969545 37.1618 BFGS: 210 14:19:15 -296.345163 36.4333 BFGS: 211 14:19:16 -300.044639 35.4905 BFGS: 212 14:19:16 -303.967067 34.5277 BFGS: 213 14:19:16 -307.867822 33.5034 BFGS: 214 14:19:17 -311.229630 32.8360 BFGS: 215 14:19:17 -314.134052 32.2874 BFGS: 216 14:19:18 -316.818754 31.7347 BFGS: 217 14:19:18 -319.502266 30.8160 BFGS: 218 14:19:19 -322.337288 29.5103 BFGS: 219 14:19:20 -325.032511 27.8256 BFGS: 220 14:19:20 -327.494692 26.0469 BFGS: 221 14:19:21 -329.916571 23.9033 BFGS: 222 14:19:21 -332.247230 22.0619 BFGS: 223 14:19:22 -334.532599 20.0861 BFGS: 224 14:19:22 -336.576118 19.2263 BFGS: 225 14:19:23 -338.606952 17.5618 BFGS: 226 14:19:24 -340.219559 18.1440 BFGS: 227 14:19:24 -341.905355 18.9199 BFGS: 228 14:19:25 -343.225381 20.3716 BFGS: 229 14:19:26 -344.442669 21.8023 BFGS: 230 14:19:26 -345.536089 23.3523 BFGS: 231 14:19:26 -346.436736 24.3679 BFGS: 232 14:19:27 -347.312193 25.6784 BFGS: 233 14:19:27 -348.044721 26.5245 BFGS: 234 14:19:28 -348.782613 27.5521 BFGS: 235 14:19:28 -349.453411 28.3516 BFGS: 236 14:19:29 -350.123558 29.1825 BFGS: 237 14:19:30 -350.782493 29.9642 BFGS: 238 14:19:31 -351.493818 30.5198 BFGS: 239 14:19:31 -352.208142 31.1205 BFGS: 240 14:19:32 -352.994918 31.6199 BFGS: 241 14:19:32 -353.846749 32.0340 BFGS: 242 14:19:33 -354.778353 32.3897 BFGS: 243 14:19:33 -355.798985 32.6887 BFGS: 244 14:19:34 -356.917210 32.9403 BFGS: 245 14:19:34 -358.139547 33.1408 BFGS: 246 14:19:34 -359.471957 33.2964 BFGS: 247 14:19:35 -360.919821 33.4160 BFGS: 248 14:19:36 -362.487001 33.4911 BFGS: 249 14:19:36 -364.179136 33.5334 BFGS: 250 14:19:37 -365.998795 33.5435 BFGS: 251 14:19:37 -367.948361 33.5271 BFGS: 252 14:19:38 -370.026065 33.4919 BFGS: 253 14:19:39 -372.226688 33.4124 BFGS: 254 14:19:40 -374.550067 33.3048 BFGS: 255 14:19:41 -376.987051 33.1584 BFGS: 256 14:19:42 -379.526576 32.9713 BFGS: 257 14:19:43 -382.151685 32.7320 BFGS: 258 14:19:43 -384.843889 32.6963 BFGS: 259 14:19:44 -387.577798 33.1155 BFGS: 260 14:19:45 -390.322305 33.4664 BFGS: 261 14:19:45 -393.027594 33.6167 BFGS: 262 14:19:46 -395.646591 33.5073 BFGS: 263 14:19:47 -398.117236 33.0443 BFGS: 264 14:19:49 -400.376103 32.1344 BFGS: 265 14:19:49 -402.361040 30.7050 BFGS: 266 14:19:50 -404.022544 28.7719 BFGS: 267 14:19:51 -405.358787 26.2987 BFGS: 268 14:19:51 -406.434443 25.8837 BFGS: 269 14:19:52 -407.439812 26.0765 BFGS: 270 14:19:53 -408.366761 24.4167 BFGS: 271 14:19:54 -409.213840 23.9293 BFGS: 272 14:19:54 -409.985953 23.1423 BFGS: 273 14:19:55 -410.612385 22.0427 BFGS: 274 14:19:56 -411.008082 22.3432 BFGS: 275 14:19:57 -411.155878 23.6735 BFGS: 276 14:19:57 -411.412755 23.1679 BFGS: 277 14:19:58 -411.737838 21.9182 BFGS: 278 14:19:59 -412.484125 20.5965 BFGS: 279 14:20:00 -413.555397 21.0725 BFGS: 280 14:20:00 -414.743722 21.1769 BFGS: 281 14:20:01 -416.052440 20.9698 BFGS: 282 14:20:03 -417.445824 20.4545 BFGS: 283 14:20:04 -418.895980 19.5909 BFGS: 284 14:20:05 -420.384116 19.5431 BFGS: 285 14:20:05 -421.901828 20.7519 BFGS: 286 14:20:06 -423.454337 22.2578 BFGS: 287 14:20:07 -425.052907 24.0098 BFGS: 288 14:20:08 -426.705735 25.9965 BFGS: 289 14:20:08 -428.412055 28.1926 BFGS: 290 14:20:09 -430.155122 30.6590 BFGS: 291 14:20:10 -431.916365 33.4178 BFGS: 292 14:20:10 -433.688183 36.4883 BFGS: 293 14:20:11 -435.447215 39.7402 BFGS: 294 14:20:12 -437.145205 43.1497 BFGS: 295 14:20:13 -438.787637 46.4577 BFGS: 296 14:20:14 -440.367200 50.0713 BFGS: 297 14:20:15 -441.904001 52.7178 BFGS: 298 14:20:16 -443.324252 57.4605 BFGS: 299 14:20:17 -444.736035 55.6685 BFGS: 300 14:20:18 -446.079373 63.3610 BFGS: 301 14:20:18 -447.937157 61.1758 BFGS: 302 14:20:19 -450.383194 61.2232 BFGS: 303 14:20:20 -452.990957 61.2013 BFGS: 304 14:20:21 -455.437664 63.4485 BFGS: 305 14:20:22 -457.656054 64.1632 BFGS: 306 14:20:23 -459.395774 66.9513 BFGS: 307 14:20:24 -460.654040 58.2940 BFGS: 308 14:20:24 -461.631201 52.9903 BFGS: 309 14:20:25 -462.447825 48.8901 BFGS: 310 14:20:26 -462.831252 45.6434 BFGS: 311 14:20:26 -463.132359 41.8056 BFGS: 312 14:20:27 -463.313261 38.6295 BFGS: 313 14:20:28 -463.414836 37.7030 BFGS: 314 14:20:29 -463.594651 36.6482 BFGS: 315 14:20:29 -463.761462 36.3606 BFGS: 316 14:20:30 -463.911180 35.7117 BFGS: 317 14:20:31 -464.053985 34.4603 BFGS: 318 14:20:32 -464.203654 32.8936 BFGS: 319 14:20:33 -464.349104 31.7703 BFGS: 320 14:20:33 -464.577542 30.2806 BFGS: 321 14:20:34 -464.991272 28.7656 BFGS: 322 14:20:36 -465.376956 26.9868 BFGS: 323 14:20:37 -466.032481 25.7929 BFGS: 324 14:20:38 -466.958700 24.9283 BFGS: 325 14:20:38 -467.927357 24.7461 BFGS: 326 14:20:39 -468.910452 25.1898 BFGS: 327 14:20:39 -469.849069 26.2255 BFGS: 328 14:20:41 -470.736741 27.5137 BFGS: 329 14:20:42 -471.544866 28.8782 BFGS: 330 14:20:43 -472.272867 30.1288 BFGS: 331 14:20:44 -472.943610 31.0842 BFGS: 332 14:20:45 -473.678221 31.3347 BFGS: 333 14:20:46 -474.557069 29.8789 BFGS: 334 14:20:47 -476.395652 26.0286 BFGS: 335 14:20:48 -478.522937 25.9464 BFGS: 336 14:20:48 -480.928682 26.8014 BFGS: 337 14:20:49 -483.493128 26.8403 BFGS: 338 14:20:50 -486.156876 25.7532 BFGS: 339 14:20:51 -488.673014 24.5994 BFGS: 340 14:20:52 -490.651054 23.3294 BFGS: 341 14:20:53 -491.227004 17.0246 BFGS: 342 14:20:54 -491.461793 15.6132 BFGS: 343 14:20:55 -492.582616 25.1007 BFGS: 344 14:20:56 -493.134730 19.7902 BFGS: 345 14:20:57 -493.447156 19.0535 BFGS: 346 14:20:58 -493.778040 15.2559 BFGS: 347 14:20:59 -494.042388 12.7364 BFGS: 348 14:20:59 -494.118915 12.9720 BFGS: 349 14:21:00 -494.138239 12.5267 BFGS: 350 14:21:02 -494.151173 12.5726 BFGS: 351 14:21:03 -494.154706 12.2344 BFGS: 352 14:21:04 -494.158910 12.0227 BFGS: 353 14:21:04 -494.160764 11.8948 BFGS: 354 14:21:05 -494.163832 11.7796 BFGS: 355 14:21:06 -494.167276 11.6960 BFGS: 356 14:21:07 -494.171670 11.6662 BFGS: 357 14:21:08 -494.174516 11.7046 BFGS: 358 14:21:08 -494.175660 11.7559 BFGS: 359 14:21:09 -494.176261 11.7907 BFGS: 360 14:21:09 -494.176799 11.8211 BFGS: 361 14:21:10 -494.177214 11.8367 BFGS: 362 14:21:11 -494.177492 11.8406 BFGS: 363 14:21:11 -494.177614 11.8315 BFGS: 364 14:21:11 -494.177678 11.8219 BFGS: 365 14:21:12 -494.177698 11.8170 BFGS: 366 14:21:13 -494.177731 11.8086 BFGS: 367 14:21:13 -494.177758 11.8039 BFGS: 368 14:21:14 -494.177888 11.7896 BFGS: 369 14:21:14 -494.178172 11.7703 BFGS: 370 14:21:15 -494.178968 11.7367 BFGS: 371 14:21:16 -494.180999 11.6836 BFGS: 372 14:21:17 -494.186367 11.5968 BFGS: 373 14:21:18 -494.200355 11.4511 BFGS: 374 14:21:19 -494.236637 11.2260 BFGS: 375 14:21:19 -494.332103 10.8484 BFGS: 376 14:21:20 -494.577051 11.4563 BFGS: 377 14:21:21 -495.182294 17.4719 BFGS: 378 14:21:22 -496.114657 22.3173 BFGS: 379 14:21:23 -497.204010 24.7188 BFGS: 380 14:21:24 -498.424401 28.1955 BFGS: 381 14:21:25 -499.728171 31.8041 BFGS: 382 14:21:26 -501.099477 35.3073 BFGS: 383 14:21:28 -502.562709 38.7546 BFGS: 384 14:21:29 -504.178566 42.1208 BFGS: 385 14:21:30 -506.001839 45.3512 BFGS: 386 14:21:30 -507.900227 48.3982 BFGS: 387 14:21:32 -509.875357 51.3216 BFGS: 388 14:21:33 -511.882590 54.0801 BFGS: 389 14:21:33 -514.026777 55.3485 BFGS: 390 14:21:35 -516.333444 53.5935 BFGS: 391 14:21:36 -519.286991 63.7831 BFGS: 392 14:21:37 -522.266386 56.5081 BFGS: 393 14:21:38 -523.078616 51.8696 BFGS: 394 14:21:39 -525.193644 37.6755 BFGS: 395 14:21:40 -526.659314 35.8986 BFGS: 396 14:21:41 -528.092974 35.5625 BFGS: 397 14:21:42 -529.260044 35.5729 BFGS: 398 14:21:42 -529.803521 39.4396 BFGS: 399 14:21:43 -530.059674 34.6540 BFGS: 400 14:21:44 -530.226819 34.9523 BFGS: 401 14:21:45 -530.296114 36.0529 BFGS: 402 14:21:45 -530.311263 36.0906 BFGS: 403 14:21:46 -530.317499 35.5408 BFGS: 404 14:21:47 -530.320966 35.6960 BFGS: 405 14:21:48 -530.322652 35.6928 BFGS: 406 14:21:49 -530.323552 35.6156 BFGS: 407 14:21:50 -530.323646 35.6122 BFGS: 408 14:21:51 -530.324344 35.5908 BFGS: 409 14:21:52 -530.325604 35.5693 BFGS: 410 14:21:53 -530.329237 35.5303 BFGS: 411 14:21:53 -530.338323 35.4680 BFGS: 412 14:21:55 -530.362331 35.3552 BFGS: 413 14:21:55 -530.424198 35.1450 BFGS: 414 14:21:56 -530.583649 34.7292 BFGS: 415 14:21:56 -530.986902 33.8766 BFGS: 416 14:21:56 -531.970524 32.1344 BFGS: 417 14:21:57 -533.550991 29.6697 BFGS: 418 14:21:58 -535.252339 27.2575 BFGS: 419 14:21:59 -536.915030 25.0349 BFGS: 420 14:21:59 -538.460560 23.1392 BFGS: 421 14:22:00 -539.850916 21.6409 BFGS: 422 14:22:00 -541.147686 20.5798 BFGS: 423 14:22:01 -542.409730 19.8861 BFGS: 424 14:22:02 -543.857775 19.2566 BFGS: 425 14:22:03 -545.449877 18.6494 BFGS: 426 14:22:05 -547.291664 18.4304 BFGS: 427 14:22:06 -549.251591 18.1443 BFGS: 428 14:22:07 -551.439421 18.3280 BFGS: 429 14:22:08 -553.331268 17.6131 BFGS: 430 14:22:09 -555.374097 16.9435 BFGS: 431 14:22:10 -557.172783 16.2345 BFGS: 432 14:22:11 -558.913171 15.2670 BFGS: 433 14:22:12 -560.510804 14.3065 BFGS: 434 14:22:13 -562.031555 13.2790 BFGS: 435 14:22:14 -563.438942 12.3789 BFGS: 436 14:22:15 -564.725692 11.2819 BFGS: 437 14:22:16 -565.813852 10.3255 BFGS: 438 14:22:16 -566.664636 8.4665 BFGS: 439 14:22:17 -567.226605 7.5531 BFGS: 440 14:22:18 -567.427372 7.3639 BFGS: 441 14:22:19 -567.652969 5.2235 BFGS: 442 14:22:21 -567.980505 6.3835 BFGS: 443 14:22:23 -568.442067 8.9050 BFGS: 444 14:22:24 -568.869572 8.4350 BFGS: 445 14:22:25 -569.239265 7.8646 BFGS: 446 14:22:26 -569.593059 6.6377 BFGS: 447 14:22:27 -569.902568 6.2760 BFGS: 448 14:22:27 -570.172540 5.7340 BFGS: 449 14:22:28 -570.372278 4.5392 BFGS: 450 14:22:29 -570.455519 3.2552 BFGS: 451 14:22:30 -570.480958 3.2694 BFGS: 452 14:22:31 -570.495013 3.9915 BFGS: 453 14:22:33 -570.498828 4.1155 BFGS: 454 14:22:33 -570.503812 4.1916 BFGS: 455 14:22:34 -570.507012 3.9542 BFGS: 456 14:22:35 -570.508872 3.7891 BFGS: 457 14:22:36 -570.509675 3.6385 BFGS: 458 14:22:37 -570.510111 3.5529 BFGS: 459 14:22:38 -570.510400 3.4891 BFGS: 460 14:22:39 -570.510564 3.4603 BFGS: 461 14:22:40 -570.510665 3.4566 BFGS: 462 14:22:41 -570.510712 3.4675 BFGS: 463 14:22:41 -570.510738 3.4866 BFGS: 464 14:22:42 -570.510747 3.4980 BFGS: 465 14:22:43 -570.510754 3.5154 BFGS: 466 14:22:44 -570.510755 3.5169 BFGS: 467 14:22:45 -570.510756 3.5183 BFGS: 468 14:22:46 -570.510758 3.5187 BFGS: 469 14:22:47 -570.510765 3.5190 BFGS: 470 14:22:47 -570.510781 3.5188 BFGS: 471 14:22:49 -570.510823 3.5170 BFGS: 472 14:22:50 -570.510933 3.5127 BFGS: 473 14:22:50 -570.511219 3.5010 BFGS: 474 14:22:52 -570.511957 3.4751 BFGS: 475 14:22:53 -570.513346 3.4321 BFGS: 476 14:22:53 -570.514914 3.3940 BFGS: 477 14:22:54 -570.516648 3.3574 BFGS: 478 14:22:55 -570.518508 3.3228 BFGS: 479 14:22:56 -570.520462 3.2892 BFGS: 480 14:22:57 -570.522485 3.2565 BFGS: 481 14:22:58 -570.524563 3.2245 BFGS: 482 14:22:58 -570.526682 3.1931 BFGS: 483 14:22:58 -570.528835 3.1622 BFGS: 484 14:22:59 -570.531014 3.1316 BFGS: 485 14:23:00 -570.533213 3.1014 BFGS: 486 14:23:02 -570.535427 3.0715 BFGS: 487 14:23:02 -570.537651 3.0418 BFGS: 488 14:23:03 -570.539883 3.0123 BFGS: 489 14:23:03 -570.542117 2.9854 BFGS: 490 14:23:04 -570.544353 2.9563 BFGS: 491 14:23:05 -570.546587 2.9270 BFGS: 492 14:23:05 -570.548817 2.8984 BFGS: 493 14:23:06 -570.551041 2.8695 BFGS: 494 14:23:07 -570.553255 2.8409 BFGS: 495 14:23:08 -570.555459 2.8123 BFGS: 496 14:23:09 -570.557652 2.7839 BFGS: 497 14:23:10 -570.559831 2.7554 BFGS: 498 14:23:11 -570.561996 2.7271 BFGS: 499 14:23:11 -570.564145 2.6987 BFGS: 500 14:23:12 -570.566278 2.6705 BFGS: 501 14:23:13 -570.568394 2.6422 BFGS: 502 14:23:13 -570.570492 2.6140 BFGS: 503 14:23:14 -570.572572 2.5859 BFGS: 504 14:23:15 -570.574633 2.5577 BFGS: 505 14:23:15 -570.576675 2.5296 BFGS: 506 14:23:17 -570.578697 2.5015 BFGS: 507 14:23:18 -570.580698 2.4734 BFGS: 508 14:23:19 -570.582680 2.4454 BFGS: 509 14:23:19 -570.584640 2.4173 BFGS: 510 14:23:21 -570.586580 2.3893 BFGS: 511 14:23:22 -570.588498 2.3613 BFGS: 512 14:23:22 -570.590395 2.3333 BFGS: 513 14:23:23 -570.592271 2.3053 BFGS: 514 14:23:23 -570.594125 2.2774 BFGS: 515 14:23:24 -570.595957 2.2494 BFGS: 516 14:23:24 -570.597768 2.2214 BFGS: 517 14:23:25 -570.599557 2.1935 BFGS: 518 14:23:26 -570.601323 2.1656 BFGS: 519 14:23:27 -570.603068 2.1376 BFGS: 520 14:23:27 -570.604791 2.1097 BFGS: 521 14:23:27 -570.606491 2.0818 BFGS: 522 14:23:28 -570.608170 2.0539 BFGS: 523 14:23:30 -570.609826 2.0260 BFGS: 524 14:23:30 -570.611460 1.9981 BFGS: 525 14:23:31 -570.613071 1.9702 BFGS: 526 14:23:33 -570.614660 1.9423 BFGS: 527 14:23:33 -570.616227 1.9144 BFGS: 528 14:23:35 -570.617772 1.8866 BFGS: 529 14:23:36 -570.619294 1.8587 BFGS: 530 14:23:37 -570.620794 1.8309 BFGS: 531 14:23:38 -570.622276 1.8030 BFGS: 532 14:23:39 -570.623733 1.7830 BFGS: 533 14:23:39 -570.625165 1.7558 BFGS: 534 14:23:40 -570.626574 1.7280 BFGS: 535 14:23:41 -570.627962 1.7000 BFGS: 536 14:23:42 -570.629328 1.6714 BFGS: 537 14:23:42 -570.630674 1.6445 BFGS: 538 14:23:43 -570.631998 1.6165 BFGS: 539 14:23:44 -570.633301 1.5888 BFGS: 540 14:23:45 -570.634581 1.5608 BFGS: 541 14:23:46 -570.635839 1.5331 BFGS: 542 14:23:47 -570.637074 1.5052 BFGS: 543 14:23:47 -570.638288 1.4774 BFGS: 544 14:23:48 -570.639479 1.4496 BFGS: 545 14:23:49 -570.640648 1.4219 BFGS: 546 14:23:50 -570.641794 1.3941 BFGS: 547 14:23:51 -570.642918 1.3663 BFGS: 548 14:23:51 -570.644020 1.3386 BFGS: 549 14:23:52 -570.645099 1.3108 BFGS: 550 14:23:53 -570.646156 1.2831 BFGS: 551 14:23:54 -570.647191 1.2553 BFGS: 552 14:23:54 -570.648203 1.2276 BFGS: 553 14:23:54 -570.649193 1.1999 BFGS: 554 14:23:54 -570.650160 1.1722 BFGS: 555 14:23:55 -570.651105 1.1445 BFGS: 556 14:23:55 -570.652028 1.1168 BFGS: 557 14:23:56 -570.652928 1.0891 BFGS: 558 14:23:56 -570.653805 1.0614 BFGS: 559 14:23:56 -570.654661 1.0338 BFGS: 560 14:23:57 -570.655493 1.0061 BFGS: 561 14:23:57 -570.656304 0.9784 BFGS: 562 14:23:58 -570.657092 0.9508 BFGS: 563 14:23:58 -570.657857 0.9232 BFGS: 564 14:23:59 -570.658600 0.8955 BFGS: 565 14:24:00 -570.659321 0.8679 BFGS: 566 14:24:00 -570.660019 0.8403 BFGS: 567 14:24:01 -570.660695 0.8127 BFGS: 568 14:24:02 -570.661348 0.7851 BFGS: 569 14:24:02 -570.661979 0.7575 BFGS: 570 14:24:03 -570.662587 0.7300 BFGS: 571 14:24:04 -570.663173 0.7024 BFGS: 572 14:24:05 -570.663738 0.6748 BFGS: 573 14:24:06 -570.664288 0.6552 BFGS: 574 14:24:07 -570.664813 0.6293 BFGS: 575 14:24:08 -570.665317 0.6026 BFGS: 576 14:24:09 -570.665798 0.5752 BFGS: 577 14:24:10 -570.666256 0.5479 BFGS: 578 14:24:11 -570.666693 0.5203 BFGS: 579 14:24:12 -570.667107 0.4929 BFGS: 580 14:24:13 -570.667498 0.4653 BFGS: 581 14:24:14 -570.667868 0.4378 BFGS: 582 14:24:14 -570.668215 0.4103 BFGS: 583 14:24:15 -570.668539 0.3828 BFGS: 584 14:24:16 -570.668842 0.3553 BFGS: 585 14:24:17 -570.669121 0.3279 BFGS: 586 14:24:18 -570.669379 0.3004 BFGS: 587 14:24:19 -570.669614 0.2730 BFGS: 588 14:24:20 -570.669827 0.2455 BFGS: 589 14:24:20 -570.670017 0.2181 BFGS: 590 14:24:21 -570.670185 0.1907 BFGS: 591 14:24:22 -570.670330 0.1633 BFGS: 592 14:24:22 -570.670454 0.1359 BFGS: 593 14:24:23 -570.670554 0.1086 BFGS: 594 14:24:24 -570.670633 0.0813 BFGS: 595 14:24:25 -570.670688 0.0540 BFGS: 596 14:24:27 -570.670722 0.0267 BFGS: 597 14:24:27 -570.670734 0.0121 BFGS: 598 14:24:28 -570.670735 0.0054 BFGS: 599 14:24:29 -570.670735 0.0022 BFGS: 600 14:24:30 -570.670735 0.0009 BFGS: 601 14:24:32 -570.670735 0.0008 BFGS: 602 14:24:32 -570.670735 0.0005 BFGS: 603 14:24:33 -570.670735 0.0003 BFGS: 604 14:24:33 -570.670735 0.0001 BFGS: 605 14:24:34 -570.670735 0.0001 BFGS: 606 14:24:35 -570.670735 0.0000 BFGS: 607 14:24:35 -570.670735 0.0000 BFGS: 608 14:24:36 -570.670735 0.0000 BFGS: 609 14:24:37 -570.670735 0.0000 BFGS: 610 14:24:37 -570.670735 0.0000 BFGS: 611 14:24:38 -570.670735 0.0000 BFGS: 612 14:24:39 -570.670735 0.0000 BFGS: 613 14:24:40 -570.670735 0.0000 Minimization converged after 613 steps. Maximum force component: 3.9212706639700146e-09 eV/Angstrom Maximum stress component: 1.6418541114743818e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0. 0.36466457 0.09843403] [0.5 0.63533543 0.59843403] [0. 0.62799262 0.55883185] [0.5 0.37200738 0.05883185] [0. 0.06038347 0.43831507] [0.5 0.93961653 0.93831507] [0.87212615 0.08541864 0.77036877] [0.62787385 0.91458136 0.27036877] [0.37212615 0.91458136 0.27036877] [0.12787385 0.08541864 0.77036877] [0.79501548 0.94446831 0.55443828] [0.70498452 0.05553169 0.05443828] [0.29501548 0.05553169 0.05443828] [0.20498452 0.94446831 0.55443828] [0. 0.82466106 0.04862624] [0.5 0.17533894 0.54862624]] cellpar = Cell([2.29418337119339, 3.2461075616304336, 1.5638830231171803]) forces = [[ 0.00000000e+00 -5.59595610e-12 -1.51038489e-09] [ 0.00000000e+00 5.59595610e-12 -1.51038489e-09] [ 2.89566651e-29 1.18266367e-09 1.89271172e-09] [-2.89566651e-29 -1.18266367e-09 1.89271172e-09] [ 0.00000000e+00 1.44797010e-09 -1.88255837e-09] [ 0.00000000e+00 -1.44797010e-09 -1.88255837e-09] [-2.60534470e-09 -1.00427351e-09 -4.56281667e-10] [ 2.60534470e-09 1.00427351e-09 -4.56281667e-10] [-2.60534470e-09 1.00427351e-09 -4.56281667e-10] [ 2.60534470e-09 -1.00427351e-09 -4.56281667e-10] [-6.78246009e-10 3.37463045e-09 1.55464523e-09] [ 6.78246009e-10 -3.37463045e-09 1.55464523e-09] [-6.78246009e-10 -3.37463045e-09 1.55464523e-09] [ 6.78246009e-10 3.37463045e-09 1.55464523e-09] [ 0.00000000e+00 -3.92127066e-09 -6.96449644e-10] [ 1.15826661e-28 3.92127066e-09 -6.96449644e-10]] stress = [-1.64185411e-09 3.84402586e-10 -1.38827631e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -35.666920916781415 =============================================== 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 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2