OPTIM version 35127, Copyright (C) David J. Wales OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword. This is free software, and you are welcome to redistribute it under certain conditions; provide keyword COPYRIGHT to see the details. getparams> Number of atoms (or variables) determined as 446 getparams> Number of optimisation degrees of freedom 1338 keyword> Distance tolerance for distinguishing atoms in the same orbit= 0.00100 keyword> Maximum number of secondary sets in perm.allow file= 3 keyword> Number of groups of permutable atoms= 80 keyword> group 1 contains 3 atoms with 0 additional atom sets: 20 21 22 keyword> group 2 contains 2 atoms with 0 additional atom sets: 8 9 keyword> group 3 contains 2 atoms with 0 additional atom sets: 11 12 keyword> group 4 contains 2 atoms with 0 additional atom sets: 14 15 keyword> group 5 contains 2 atoms with 0 additional atom sets: 17 18 keyword> group 6 contains 3 atoms with 0 additional atom sets: 2 3 4 keyword> group 7 contains 2 atoms with 3 additional atom sets: 31 35 with 32 / 38 ; 33 / 37 ; 34 / 36 keyword> group 8 contains 3 atoms with 0 additional atom sets: 32 33 34 keyword> group 9 contains 3 atoms with 0 additional atom sets: 36 37 38 keyword> group 10 contains 2 atoms with 0 additional atom sets: 46 47 keyword> group 11 contains 2 atoms with 0 additional atom sets: 49 50 keyword> group 12 contains 2 atoms with 0 additional atom sets: 54 55 keyword> group 13 contains 3 atoms with 0 additional atom sets: 65 66 67 keyword> group 14 contains 2 atoms with 0 additional atom sets: 69 70 keyword> group 15 contains 3 atoms with 0 additional atom sets: 72 73 74 keyword> group 16 contains 3 atoms with 0 additional atom sets: 84 85 86 keyword> group 17 contains 2 atoms with 0 additional atom sets: 88 89 keyword> group 18 contains 3 atoms with 0 additional atom sets: 91 92 93 keyword> group 19 contains 2 atoms with 0 additional atom sets: 101 102 keyword> group 20 contains 2 atoms with 0 additional atom sets: 106 107 keyword> group 21 contains 3 atoms with 0 additional atom sets: 127 128 129 keyword> group 22 contains 2 atoms with 0 additional atom sets: 115 116 keyword> group 23 contains 2 atoms with 0 additional atom sets: 118 119 keyword> group 24 contains 2 atoms with 0 additional atom sets: 121 122 keyword> group 25 contains 2 atoms with 0 additional atom sets: 124 125 keyword> group 26 contains 3 atoms with 0 additional atom sets: 149 150 151 keyword> group 27 contains 2 atoms with 0 additional atom sets: 137 138 keyword> group 28 contains 2 atoms with 0 additional atom sets: 140 141 keyword> group 29 contains 2 atoms with 0 additional atom sets: 143 144 keyword> group 30 contains 2 atoms with 0 additional atom sets: 146 147 keyword> group 31 contains 2 atoms with 3 additional atom sets: 163 167 with 164 / 170 ; 165 / 169 ; 166 / 168 keyword> group 32 contains 3 atoms with 0 additional atom sets: 164 165 166 keyword> group 33 contains 3 atoms with 0 additional atom sets: 168 169 170 keyword> group 34 contains 2 atoms with 0 additional atom sets: 159 160 keyword> group 35 contains 2 atoms with 0 additional atom sets: 178 179 keyword> group 36 contains 2 atoms with 0 additional atom sets: 181 182 keyword> group 37 contains 2 atoms with 3 additional atom sets: 194 198 with 195 / 201 ; 196 / 200 ; 197 / 199 keyword> group 38 contains 3 atoms with 0 additional atom sets: 195 196 197 keyword> group 39 contains 3 atoms with 0 additional atom sets: 199 200 201 keyword> group 40 contains 2 atoms with 0 additional atom sets: 190 191 keyword> group 41 contains 2 atoms with 0 additional atom sets: 209 210 keyword> group 42 contains 2 atoms with 0 additional atom sets: 220 221 keyword> group 43 contains 2 atoms with 0 additional atom sets: 225 226 keyword> group 44 contains 2 atoms with 3 additional atom sets: 235 239 with 236 / 242 ; 237 / 241 ; 238 / 240 keyword> group 45 contains 3 atoms with 0 additional atom sets: 236 237 238 keyword> group 46 contains 3 atoms with 0 additional atom sets: 240 241 242 keyword> group 47 contains 2 atoms with 0 additional atom sets: 250 251 keyword> group 48 contains 2 atoms with 0 additional atom sets: 253 254 keyword> group 49 contains 2 atoms with 0 additional atom sets: 258 259 keyword> group 50 contains 2 atoms with 0 additional atom sets: 267 268 keyword> group 51 contains 3 atoms with 0 additional atom sets: 290 291 292 keyword> group 52 contains 2 atoms with 0 additional atom sets: 278 279 keyword> group 53 contains 2 atoms with 0 additional atom sets: 281 282 keyword> group 54 contains 2 atoms with 0 additional atom sets: 284 285 keyword> group 55 contains 2 atoms with 0 additional atom sets: 287 288 keyword> group 56 contains 2 atoms with 0 additional atom sets: 300 301 keyword> group 57 contains 2 atoms with 0 additional atom sets: 309 310 keyword> group 58 contains 2 atoms with 0 additional atom sets: 318 319 keyword> group 59 contains 3 atoms with 0 additional atom sets: 341 342 343 keyword> group 60 contains 2 atoms with 0 additional atom sets: 329 330 keyword> group 61 contains 2 atoms with 0 additional atom sets: 332 333 keyword> group 62 contains 2 atoms with 0 additional atom sets: 335 336 keyword> group 63 contains 2 atoms with 0 additional atom sets: 338 339 keyword> group 64 contains 2 atoms with 0 additional atom sets: 351 352 keyword> group 65 contains 2 atoms with 0 additional atom sets: 354 355 keyword> group 66 contains 2 atoms with 0 additional atom sets: 363 364 keyword> group 67 contains 2 atoms with 0 additional atom sets: 368 369 keyword> group 68 contains 3 atoms with 0 additional atom sets: 379 380 381 keyword> group 69 contains 2 atoms with 0 additional atom sets: 383 384 keyword> group 70 contains 3 atoms with 0 additional atom sets: 386 387 388 keyword> group 71 contains 3 atoms with 0 additional atom sets: 408 409 410 keyword> group 72 contains 2 atoms with 0 additional atom sets: 396 397 keyword> group 73 contains 2 atoms with 0 additional atom sets: 399 400 keyword> group 74 contains 2 atoms with 0 additional atom sets: 402 403 keyword> group 75 contains 2 atoms with 0 additional atom sets: 405 406 keyword> group 76 contains 2 atoms with 0 additional atom sets: 418 419 keyword> group 77 contains 2 atoms with 3 additional atom sets: 436 440 with 437 / 443 ; 438 / 442 ; 439 / 441 keyword> group 78 contains 3 atoms with 0 additional atom sets: 437 438 439 keyword> group 79 contains 3 atoms with 0 additional atom sets: 441 442 443 keyword> group 80 contains 2 atoms with 0 additional atom sets: 445 446 keywords> input coordinates for AMBER12 system will be read from start keywords> reading in xyz format keywords> Set frequency conversion factor to the AMBER default value: 20454830000000.000 keywords> This corresponds to frequencies being given in radians/s Warning: AMBER12 keyword must come last in odata fetchz> Hybrid EF/BFGS transition state search, maximum steps=100000 maximum tangent space steps= 5 or 50 when overlap is better than 0.999900 fetchz> Uphill mode is 0 for initial step and 0 after that fetchz> No Hessian: Rayleigh-Ritz max steps=2000 RMS < 0.0005 and |% change|< 0.10E-02 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 2 fetchz> 1338 Cartesian coordinates will be optimised for 446 atoms fetchz> Point group checked when RMS force < 0.00100000, highest symmetry axis tested for= 6 fetchz> Initial distance and eigenvalue tolerances in symmetry determination= 0.00010000 0.00010000 fetchz> Minimum number of optimization steps= 0 fetchz> Pathways will be calculated saving 200 frames on each side fetchz> RMS convergence reset to 0.1000000000E-05 for LBFGS and EF phases for consistency fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 100000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-03 fetchz> Number of updates in LBFGS= 1000 fetchz> Number of updates in XLBFGS= 4 fetchz> Number of updates in mind= 4 fetchz> Initial guess for diagonal elements in LBFGS= 0.1000 fetchz> Initial guess for diagonal elements in XLBFGS= 0.1000 fetchz> Maximum step size in LBFGS energy minimization= 0.1000 fetchz> Maximum step size in XLBFGS= 0.2000 fetchz> Maximum step size in LBFGS neb image minimization= 0.2000 fetchz> Warnings will be issued if atoms become closer than 0.5 units fetchz> pushoff from ts determined by golden section search in the range zero to +/- 2.000000000 Maximum golden ratio iterations 100 step size convergence 0.1000000000E-02 OPTIM> Using translational/rotational ev shift= 1000000.000 geopt> setting random initial vector for eigenvector bfgsts> WARNING - CONVU <= MINMAX - resetting CONVU bfgsts> resetting maximum step sizes to 0.1000000000 BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> Energy for last cycle= -1045.5411823100 kcal/mol potential> RMS force: .9754062467E-06 |gradient|=.3567907523E-04 D,D2,D3,E+,E-,E,RMS= 708.89 708.89 708.89 -1045.54082787 -1045.54082786 -1045.54118231 50.2 predicted gradient component= -0.2097294782E-05 xmylbfgs> Eigenvalue and RMS= 708.8876226 50.20502280 after 0 steps D,D2,D3,E+,E-,E,RMS= 538.60 538.60 538.60 -1045.54091301 -1045.54091301 -1045.54118231 43.1 predicted gradient component= -0.1942908057E-05 xmylbfgs> Eigenvalue, RMS, % change= 538.5988371 43.10782632 31.61699835 after 1 steps, step: 0.1000000000 D,D2,D3,E+,E-,E,RMS= 278.72 278.72 278.72 -1045.54104295 -1045.54104295 -1045.54118231 27.3 predicted gradient component= -0.1739067557E-05 xmylbfgs> Eigenvalue, RMS, % change= 278.7247343 27.26162388 93.23682859 after 2 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= 139.30 139.30 139.30 -1045.54111266 -1045.54111266 -1045.54118231 11.6 predicted gradient component= -0.1476223588E-05 xmylbfgs> Eigenvalue, RMS, % change= 139.2973225 11.57919489 100.0933897 after 3 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= 96.777 96.777 96.777 -1045.54113392 -1045.54113392 -1045.54118231 8.11 predicted gradient component= -0.1146872819E-05 xmylbfgs> Eigenvalue, RMS, % change= 96.77655705 8.109932341 43.93705120 after 4 steps, step: 0.1766124621 D,D2,D3,E+,E-,E,RMS= 76.298 76.298 76.298 -1045.54114416 -1045.54114416 -1045.54118231 6.53 predicted gradient component= -0.8975575838E-06 xmylbfgs> Eigenvalue, RMS, % change= 76.29819709 6.525171568 26.83990022 after 5 steps, step: 0.1120479309 D,D2,D3,E+,E-,E,RMS= 50.810 50.810 50.810 -1045.54115691 -1045.54115690 -1045.54118231 5.64 predicted gradient component= -0.4688445188E-06 xmylbfgs> Eigenvalue, RMS, % change= 50.80970883 5.638590649 50.16460208 after 6 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= 36.941 36.941 36.941 -1045.54116384 -1045.54116384 -1045.54118231 6.55 predicted gradient component= -0.3432205631E-06 xmylbfgs> Eigenvalue, RMS, % change= 36.94088064 6.545606999 37.54330692 after 7 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= 26.153 26.153 26.153 -1045.54116923 -1045.54116923 -1045.54118231 3.41 predicted gradient component= -0.4013145372E-07 xmylbfgs> Eigenvalue, RMS, % change= 26.15312360 3.407539948 41.24844590 after 8 steps, step: 0.1954738874 D,D2,D3,E+,E-,E,RMS= 21.435 21.435 21.435 -1045.54117159 -1045.54117159 -1045.54118231 2.86 predicted gradient component= 0.4172306944E-07 xmylbfgs> Eigenvalue, RMS, % change= 21.43474527 2.861714284 22.01275672 after 9 steps, step: 0.0980422246 D,D2,D3,E+,E-,E,RMS= 14.632 14.632 14.632 -1045.54117499 -1045.54117499 -1045.54118231 2.33 predicted gradient component= -0.4399680620E-07 xmylbfgs> Eigenvalue, RMS, % change= 14.63197233 2.332814332 46.49252186 after 10 steps, step: 0.1907664921 D,D2,D3,E+,E-,E,RMS= 12.875 12.875 12.875 -1045.54117587 -1045.54117587 -1045.54118231 4.65 predicted gradient component= -0.7810285751E-07 xmylbfgs> Eigenvalue, RMS, % change= 12.87483171 4.653377155 13.64787251 after 11 steps, step: 0.1446215295 D,D2,D3,E+,E-,E,RMS= 10.161 10.161 10.161 -1045.54117723 -1045.54117723 -1045.54118231 1.61 predicted gradient component= -0.1899707058E-06 xmylbfgs> Eigenvalue, RMS, % change= 10.16133295 1.607778813 26.70416158 after 12 steps, step: 0.0326789559 D,D2,D3,E+,E-,E,RMS= 9.2102 9.2102 9.2101 -1045.54117771 -1045.54117770 -1045.54118231 1.23 predicted gradient component= -0.2899014362E-06 xmylbfgs> Eigenvalue, RMS, % change= 9.210164726 1.230747059 10.32737468 after 13 steps, step: 0.0343878751 D,D2,D3,E+,E-,E,RMS= 8.2055 8.2055 8.2055 -1045.54117821 -1045.54117821 -1045.54118231 1.17 predicted gradient component= -0.3191189535E-06 xmylbfgs> Eigenvalue, RMS, % change= 8.205535991 1.165031445 12.24330422 after 14 steps, step: 0.0463062858 D,D2,D3,E+,E-,E,RMS= 7.0246 7.0246 7.0247 -1045.54117880 -1045.54117880 -1045.54118231 1.92 predicted gradient component= -0.2638671504E-06 xmylbfgs> Eigenvalue, RMS, % change= 7.024594890 1.919358199 16.81151896 after 15 steps, step: 0.0826284585 D,D2,D3,E+,E-,E,RMS= 6.2309 6.2310 6.2309 -1045.54117919 -1045.54117919 -1045.54118231 1.70 predicted gradient component= -0.1962234819E-06 xmylbfgs> Eigenvalue, RMS, % change= 6.230973449 1.701486116 12.73671678 after 16 steps, step: 0.0855118618 D,D2,D3,E+,E-,E,RMS= 5.6553 5.6553 5.6554 -1045.54117948 -1045.54117948 -1045.54118231 0.889 predicted gradient component= -0.1757598511E-06 xmylbfgs> Eigenvalue, RMS, % change= 5.655283014 0.8888472942 10.17969275 after 17 steps, step: 0.0204423593 D,D2,D3,E+,E-,E,RMS= 5.2172 5.2171 5.2172 -1045.54117970 -1045.54117970 -1045.54118231 0.805 predicted gradient component= -0.1089119905E-06 xmylbfgs> Eigenvalue, RMS, % change= 5.217103847 0.8053198167 8.398896776 after 18 steps, step: 0.0309056754 D,D2,D3,E+,E-,E,RMS= 4.6551 4.6550 4.6551 -1045.54117998 -1045.54117998 -1045.54118231 1.06 predicted gradient component= -0.5593392416E-07 xmylbfgs> Eigenvalue, RMS, % change= 4.655049907 1.063921413 12.07406905 after 19 steps, step: 0.0620908588 D,D2,D3,E+,E-,E,RMS= 4.3040 4.3040 4.3039 -1045.54118016 -1045.54118016 -1045.54118231 1.68 predicted gradient component= 0.3353761713E-07 xmylbfgs> Eigenvalue, RMS, % change= 4.303954905 1.679281307 8.157497246 after 20 steps, step: 0.1048468016 D,D2,D3,E+,E-,E,RMS= 3.8737 3.8736 3.8737 -1045.54118037 -1045.54118037 -1045.54118231 0.646 predicted gradient component= -0.1818989404E-08 xmylbfgs> Eigenvalue, RMS, % change= 3.873634692 0.6463159217 11.10895184 after 21 steps, step: 0.0175504172 D,D2,D3,E+,E-,E,RMS= 3.6983 3.6983 3.6983 -1045.54118046 -1045.54118046 -1045.54118231 0.553 predicted gradient component= -0.5150013749E-07 xmylbfgs> Eigenvalue, RMS, % change= 3.698346763 0.5532319052 4.739629373 after 22 steps, step: 0.0155119249 D,D2,D3,E+,E-,E,RMS= 3.4638 3.4638 3.4639 -1045.54118058 -1045.54118058 -1045.54118231 0.592 predicted gradient component= -0.4695266398E-07 xmylbfgs> Eigenvalue, RMS, % change= 3.463753848 0.5915634003 6.772794049 after 23 steps, step: 0.0359671091 D,D2,D3,E+,E-,E,RMS= 3.5225 3.5225 3.5225 -1045.54118055 -1045.54118055 -1045.54118231 2.08 predicted gradient component= -0.9640643839E-07 xmylbfgs> Eigenvalue, RMS, % change= 3.522451055 2.084674519 1.666373936 after 24 steps, step: 0.0897536128 D,D2,D3,E+,E-,E,RMS= 3.0791 3.0790 3.0791 -1045.54118077 -1045.54118077 -1045.54118231 0.552 predicted gradient component= -0.5309175322E-07 xmylbfgs> Eigenvalue, RMS, % change= 3.079048002 0.5519626723 14.40065412 after 25 steps, step: 0.0114708772 D,D2,D3,E+,E-,E,RMS= 2.9743 2.9742 2.9743 -1045.54118082 -1045.54118082 -1045.54118231 0.401 predicted gradient component= -0.4615685611E-07 xmylbfgs> Eigenvalue, RMS, % change= 2.974241790 0.4010769611 3.523795941 after 26 steps, step: 0.0130517896 D,D2,D3,E+,E-,E,RMS= 2.7960 2.7959 2.7960 -1045.54118091 -1045.54118091 -1045.54118231 0.449 predicted gradient component= 0.5343281373E-08 xmylbfgs> Eigenvalue, RMS, % change= 2.795906524 0.4488080788 6.378441669 after 27 steps, step: 0.0451262095 D,D2,D3,E+,E-,E,RMS= 2.6660 2.6660 2.6660 -1045.54118098 -1045.54118098 -1045.54118231 1.10 predicted gradient component= 0.2046363079E-07 xmylbfgs> Eigenvalue, RMS, % change= 2.666040563 1.103004495 4.871117197 after 28 steps, step: 0.0544106096 D,D2,D3,E+,E-,E,RMS= 2.4881 2.4881 2.4881 -1045.54118107 -1045.54118107 -1045.54118231 0.472 predicted gradient component= 0.5684341886E-09 xmylbfgs> Eigenvalue, RMS, % change= 2.488100982 0.4722604763 7.151622149 after 29 steps, step: 0.0312588365 D,D2,D3,E+,E-,E,RMS= 2.3777 2.3777 2.3777 -1045.54118112 -1045.54118112 -1045.54118231 0.400 predicted gradient component= -0.2034994395E-07 xmylbfgs> Eigenvalue, RMS, % change= 2.377672522 0.3997276265 4.644393182 after 30 steps, step: 0.0202522091 D,D2,D3,E+,E-,E,RMS= 2.2418 2.2418 2.2418 -1045.54118119 -1045.54118119 -1045.54118231 0.528 predicted gradient component= -0.5093170330E-07 xmylbfgs> Eigenvalue, RMS, % change= 2.241755843 0.5276267519 6.062956363 after 31 steps, step: 0.0312262940 D,D2,D3,E+,E-,E,RMS= 2.1257 2.1257 2.1257 -1045.54118125 -1045.54118125 -1045.54118231 1.06 predicted gradient component= -0.6946265785E-07 xmylbfgs> Eigenvalue, RMS, % change= 2.125734412 1.060453678 5.457945747 after 32 steps, step: 0.0544477453 D,D2,D3,E+,E-,E,RMS= 1.9871 1.9871 1.9871 -1045.54118132 -1045.54118132 -1045.54118231 0.440 predicted gradient component= -0.8731149137E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.987128271 0.4400003072 6.975198505 after 33 steps, step: 0.0255251952 D,D2,D3,E+,E-,E,RMS= 1.9383 1.9382 1.9383 -1045.54118134 -1045.54118134 -1045.54118231 0.310 predicted gradient component= -0.9868017514E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.938247676 0.3095265346 2.521896202 after 34 steps, step: 0.0056739057 D,D2,D3,E+,E-,E,RMS= 1.8700 1.8700 1.8700 -1045.54118138 -1045.54118137 -1045.54118231 0.370 predicted gradient component= -0.6900791050E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.869969170 0.3695258928 3.651317240 after 35 steps, step: 0.0142998101 D,D2,D3,E+,E-,E,RMS= 1.7633 1.7633 1.7633 -1045.54118143 -1045.54118143 -1045.54118231 0.439 predicted gradient component= -0.5445599527E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.763323877 0.4385363049 6.047969612 after 36 steps, step: 0.0281987639 D,D2,D3,E+,E-,E,RMS= 1.7948 1.7948 1.7949 -1045.54118141 -1045.54118141 -1045.54118231 1.43 predicted gradient component= -0.7548806025E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.794789650 1.428850477 1.753173292 after 37 steps, step: 0.0777444038 D,D2,D3,E+,E-,E,RMS= 1.5744 1.5744 1.5744 -1045.54118152 -1045.54118152 -1045.54118231 0.369 predicted gradient component= -0.6400568964E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.574410818 0.3689971191 13.99754307 after 38 steps, step: 0.0078522140 D,D2,D3,E+,E-,E,RMS= 1.5364 1.5364 1.5365 -1045.54118154 -1045.54118154 -1045.54118231 0.257 predicted gradient component= -0.5888978194E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.536406907 0.2571110072 2.473557676 after 39 steps, step: 0.0048508300 D,D2,D3,E+,E-,E,RMS= 1.4737 1.4736 1.4737 -1045.54118157 -1045.54118157 -1045.54118231 0.294 predicted gradient component= -0.6127720553E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.473640735 0.2938519642 4.259258711 after 40 steps, step: 0.0225496093 D,D2,D3,E+,E-,E,RMS= 1.4179 1.4179 1.4179 -1045.54118160 -1045.54118160 -1045.54118231 0.672 predicted gradient component= -0.8446932043E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.417880744 0.6721174914 3.932629183 after 41 steps, step: 0.0394802757 D,D2,D3,E+,E-,E,RMS= 1.3472 1.3472 1.3472 -1045.54118164 -1045.54118164 -1045.54118231 0.360 predicted gradient component= -0.9924860933E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.347172621 0.3600981458 5.248631169 after 42 steps, step: 0.0263846469 D,D2,D3,E+,E-,E,RMS= 1.2855 1.2855 1.2855 -1045.54118167 -1045.54118167 -1045.54118231 0.264 predicted gradient component= -0.1214175427E-06 xmylbfgs> Eigenvalue, RMS, % change= 1.285514472 0.2639508573 4.796379248 after 43 steps, step: 0.0311653181 D,D2,D3,E+,E-,E,RMS= 1.2343 1.2343 1.2343 -1045.54118169 -1045.54118169 -1045.54118231 0.302 predicted gradient component= -0.9003997548E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.234281579 0.3018811473 4.150827028 after 44 steps, step: 0.0299101884 D,D2,D3,E+,E-,E,RMS= 1.1841 1.1841 1.1841 -1045.54118172 -1045.54118172 -1045.54118231 0.677 predicted gradient component= -0.9811174095E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.184088663 0.6768382092 4.238949058 after 45 steps, step: 0.0604402644 D,D2,D3,E+,E-,E,RMS= 1.1172 1.1172 1.1172 -1045.54118175 -1045.54118175 -1045.54118231 0.269 predicted gradient component= -0.9276845958E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.117175126 0.2693023358 5.989529880 after 46 steps, step: 0.0254949365 D,D2,D3,E+,E-,E,RMS= 1.0883 1.0883 1.0883 -1045.54118177 -1045.54118177 -1045.54118231 0.212 predicted gradient component= -0.8265033102E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.088317750 0.2122281947 2.651557931 after 47 steps, step: 0.0058693714 D,D2,D3,E+,E-,E,RMS= 1.0461 1.0461 1.0462 -1045.54118179 -1045.54118179 -1045.54118231 0.287 predicted gradient component= -0.7503331290E-07 xmylbfgs> Eigenvalue, RMS, % change= 1.046121060 0.2869650215 4.033633538 after 48 steps, step: 0.0139870302 D,D2,D3,E+,E-,E,RMS= 0.99662 0.99662 0.99662 -1045.54118181 -1045.54118181 -1045.54118231 0.619 predicted gradient component= -0.6434675015E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.9966153663 0.6192947934 4.967382139 after 49 steps, step: 0.0332030938 D,D2,D3,E+,E-,E,RMS= 0.93761 0.93762 0.93761 -1045.54118184 -1045.54118184 -1045.54118231 0.334 predicted gradient component= -0.1026592145E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.9376170103 0.3335209207 6.292372608 after 50 steps, step: 0.0202940276 D,D2,D3,E+,E-,E,RMS= 0.89684 0.89681 0.89688 -1045.54118186 -1045.54118186 -1045.54118231 0.191 predicted gradient component= -0.7696598914E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.8968109985 0.1912396104 4.550123933 after 51 steps, step: 0.0231445347 D,D2,D3,E+,E-,E,RMS= 0.87586 0.87583 0.87589 -1045.54118187 -1045.54118187 -1045.54118231 0.208 predicted gradient component= -0.1198259270E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8758270921 0.2077633726 2.395896014 after 52 steps, step: 0.0147292926 D,D2,D3,E+,E-,E,RMS= 0.84230 0.84224 0.84237 -1045.54118189 -1045.54118189 -1045.54118231 0.366 predicted gradient component= -0.9958966984E-07 xmylbfgs> Eigenvalue, RMS, % change= 0.8422359307 0.3663124005 3.988331552 after 53 steps, step: 0.0372174761 D,D2,D3,E+,E-,E,RMS= 0.80486 0.80486 0.80487 -1045.54118191 -1045.54118191 -1045.54118231 0.268 predicted gradient component= -0.1049329512E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.8048550442 0.2684457433 4.644424703 after 54 steps, step: 0.0217008606 D,D2,D3,E+,E-,E,RMS= 0.77196 0.77194 0.77197 -1045.54118192 -1045.54118192 -1045.54118231 0.238 predicted gradient component= -0.1288071871E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7719415940 0.2378162623 4.263722856 after 55 steps, step: 0.0152575089 D,D2,D3,E+,E-,E,RMS= 0.73184 0.73185 0.73182 -1045.54118194 -1045.54118194 -1045.54118231 0.332 predicted gradient component= -0.1355147106E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7318493338 0.3320724995 5.478212297 after 56 steps, step: 0.0256691534 D,D2,D3,E+,E-,E,RMS= 0.69425 0.69423 0.69427 -1045.54118196 -1045.54118196 -1045.54118231 0.328 predicted gradient component= -0.1452917786E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6942307460 0.3279664982 5.418744139 after 57 steps, step: 0.0302525653 D,D2,D3,E+,E-,E,RMS= 0.66223 0.66217 0.66228 -1045.54118198 -1045.54118198 -1045.54118231 0.250 predicted gradient component= -0.1482476364E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6621740444 0.2496671589 4.841129288 after 58 steps, step: 0.0123672554 D,D2,D3,E+,E-,E,RMS= 0.61720 0.61722 0.61719 -1045.54118200 -1045.54118200 -1045.54118231 0.319 predicted gradient component= -0.1550688467E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.6172165335 0.3186077839 7.283912275 after 59 steps, step: 0.0375510313 D,D2,D3,E+,E-,E,RMS= 0.59004 0.58999 0.59008 -1045.54118202 -1045.54118201 -1045.54118231 0.348 predicted gradient component= -0.1631406121E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5899927130 0.3482777273 4.614263868 after 60 steps, step: 0.0188600289 D,D2,D3,E+,E-,E,RMS= 0.56756 0.56756 0.56756 -1045.54118203 -1045.54118203 -1045.54118231 0.243 predicted gradient component= -0.1479065759E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5675581579 0.2425374322 3.952820475 after 61 steps, step: 0.0065373741 D,D2,D3,E+,E-,E,RMS= 0.52355 0.52352 0.52358 -1045.54118205 -1045.54118205 -1045.54118231 0.201 predicted gradient component= -0.1647322279E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5235167795 0.2011132411 8.412601113 after 62 steps, step: 0.0280745097 D,D2,D3,E+,E-,E,RMS= 0.50042 0.50043 0.50041 -1045.54118206 -1045.54118206 -1045.54118231 0.314 predicted gradient component= -0.1834905561E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5004270702 0.3143846091 4.614000854 after 63 steps, step: 0.0239623826 D,D2,D3,E+,E-,E,RMS= 0.46608 0.46603 0.46612 -1045.54118208 -1045.54118208 -1045.54118231 0.298 predicted gradient component= -0.1696207619E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4660265529 0.2979005231 7.381664641 after 64 steps, step: 0.0308589523 D,D2,D3,E+,E-,E,RMS= 0.44266 0.44268 0.44264 -1045.54118209 -1045.54118209 -1045.54118231 0.748 predicted gradient component= -0.1790567694E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.4426775099 0.7481758811 5.274503999 after 65 steps, step: 0.0983903997 D,D2,D3,E+,E-,E,RMS= 0.37211 0.37209 0.37213 -1045.54118212 -1045.54118212 -1045.54118231 0.203 predicted gradient component= -0.2194155968E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3720899066 0.2031413534 18.97057730 after 66 steps, step: 0.0137225478 D,D2,D3,E+,E-,E,RMS= 0.35288 0.35285 0.35290 -1045.54118213 -1045.54118213 -1045.54118231 0.178 predicted gradient component= -0.2322622095E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3528498850 0.1784005176 5.452749849 after 67 steps, step: 0.0057513482 D,D2,D3,E+,E-,E,RMS= 0.31585 0.31582 0.31589 -1045.54118215 -1045.54118215 -1045.54118231 0.247 predicted gradient component= -0.2283968570E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3158245172 0.2467264136 11.72339886 after 68 steps, step: 0.0227508006 D,D2,D3,E+,E-,E,RMS= 0.30459 0.30454 0.30464 -1045.54118216 -1045.54118216 -1045.54118231 0.592 predicted gradient component= -0.2639808372E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.3045403990 0.5921963345 3.705294344 after 69 steps, step: 0.0513143437 D,D2,D3,E+,E-,E,RMS= 0.26622 0.26616 0.26627 -1045.54118218 -1045.54118218 -1045.54118231 0.242 predicted gradient component= -0.2926299203E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2661641523 0.2421610462 14.41826271 after 70 steps, step: 0.0086956852 D,D2,D3,E+,E-,E,RMS= 0.24040 0.24043 0.24038 -1045.54118219 -1045.54118219 -1045.54118231 0.190 predicted gradient component= -0.2579554348E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2404285190 0.1900738821 10.70406846 after 71 steps, step: 0.0271478756 D,D2,D3,E+,E-,E,RMS= 0.20649 0.20646 0.20652 -1045.54118221 -1045.54118221 -1045.54118231 0.257 predicted gradient component= -0.3011564331E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2064628156 0.2574986806 16.45124490 after 72 steps, step: 0.0565873895 D,D2,D3,E+,E-,E,RMS= 0.14857 0.14858 0.14857 -1045.54118224 -1045.54118224 -1045.54118231 0.286 predicted gradient component= -0.2992237569E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.1485786564 0.2862998656 38.95859651 after 73 steps, step: 0.0858701513 D,D2,D3,E+,E-,E,RMS= 0.21393 0.21389 0.21396 -1045.54118220 -1045.54118220 -1045.54118231 1.20 predicted gradient component= -0.3326476872E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.2138932088 1.195965978 30.53605712 after 74 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= 0.70388E-01 0.70397E-01 0.70379E-01 -1045.54118228 -1045.54118227 -1045.54118231 0.210 predicted gradient component= -0.3154809747E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.7039667985E-01 0.2098418920 203.8399101 after 75 steps, step: 0.0316264820 D,D2,D3,E+,E-,E,RMS= 0.52829E-01 0.52776E-01 0.52882E-01 -1045.54118228 -1045.54118228 -1045.54118231 0.194 predicted gradient component= -0.2976321412E-06 xmylbfgs> Eigenvalue, RMS, % change= 0.5277647994E-01 0.1940290818 33.38646292 after 76 steps, step: 0.0223117463 D,D2,D3,E+,E-,E,RMS= -0.20356E-01 -0.20388E-01 -0.20325E-01 -1045.54118232 -1045.54118232 -1045.54118231 0.274 predicted gradient component= -0.3265085979E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2038797178E-01 0.2738771910 358.8608642 after 77 steps, step: 0.0222824609 D,D2,D3,E+,E-,E,RMS= 0.13535E-01 0.13465E-01 0.13605E-01 -1045.54118230 -1045.54118230 -1045.54118231 1.11 predicted gradient component= -0.2841034075E-06 eigenvalue increased from -0.0203879718 to 0.1346537899E-01 decreasing step to 0.00819141 D,D2,D3,E+,E-,E,RMS= -0.37739E-01 -0.37745E-01 -0.37733E-01 -1045.54118233 -1045.54118233 -1045.54118231 0.218 predicted gradient component= -0.3021796147E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3774477314E-01 0.2175118231 45.98464877 after 78 steps, step: 0.0081914135 D,D2,D3,E+,E-,E,RMS= -0.10895 -0.10898 -0.10892 -1045.54118236 -1045.54118236 -1045.54118231 0.245 predicted gradient component= -0.2986553227E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1089769852 0.2452637029 65.36445463 after 79 steps, step: 0.0772062222 D,D2,D3,E+,E-,E,RMS= -0.14696 -0.14696 -0.14696 -1045.54118238 -1045.54118238 -1045.54118231 0.709 predicted gradient component= -0.3046807251E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.1469609608 0.7085304688 25.84630331 after 80 steps, step: 0.1140434743 D,D2,D3,E+,E-,E,RMS= -0.21437 -0.21443 -0.21430 -1045.54118242 -1045.54118242 -1045.54118231 0.238 predicted gradient component= -0.3428795026E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2144342114 0.2383939667 31.46571161 after 81 steps, step: 0.0737588118 D,D2,D3,E+,E-,E,RMS= -0.24194 -0.24197 -0.24190 -1045.54118243 -1045.54118243 -1045.54118231 0.205 predicted gradient component= -0.3624336387E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2419708739 0.2053406842 11.38015582 after 82 steps, step: 0.0362682458 D,D2,D3,E+,E-,E,RMS= -0.28402 -0.28408 -0.28397 -1045.54118245 -1045.54118245 -1045.54118231 0.266 predicted gradient component= -0.3600462151E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.2840793639 0.2657860209 14.82279088 after 83 steps, step: 0.0710615667 D,D2,D3,E+,E-,E,RMS= -0.31910 -0.31915 -0.31905 -1045.54118247 -1045.54118247 -1045.54118231 0.742 predicted gradient component= -0.3809645932E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3191450691 0.7416955253 10.98738742 after 84 steps, step: 0.1574044232 D,D2,D3,E+,E-,E,RMS= -0.39069 -0.39065 -0.39073 -1045.54118251 -1045.54118250 -1045.54118231 0.327 predicted gradient component= -0.4127969078E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.3906454287 0.3273887907 18.30313484 after 85 steps, step: 0.0761804649 D,D2,D3,E+,E-,E,RMS= -0.43883 -0.43886 -0.43880 -1045.54118253 -1045.54118253 -1045.54118231 0.223 predicted gradient component= -0.4566800271E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4388574985 0.2231490875 10.98581430 after 86 steps, step: 0.0593835164 D,D2,D3,E+,E-,E,RMS= -0.48503 -0.48505 -0.48501 -1045.54118255 -1045.54118255 -1045.54118231 0.256 predicted gradient component= -0.4374669516E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.4850513526 0.2563214093 9.523497652 after 87 steps, step: 0.0898113643 D,D2,D3,E+,E-,E,RMS= -0.52758 -0.52766 -0.52751 -1045.54118257 -1045.54118257 -1045.54118231 0.630 predicted gradient component= -0.4358753358E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5276551639 0.6296218741 8.074176881 after 88 steps, step: 0.1606615720 D,D2,D3,E+,E-,E,RMS= -0.58826 -0.58828 -0.58823 -1045.54118260 -1045.54118260 -1045.54118231 0.304 predicted gradient component= -0.4282583177E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.5882769443 0.3036565911 10.30497302 after 89 steps, step: 0.1305930845 D,D2,D3,E+,E-,E,RMS= -0.62957 -0.62962 -0.62952 -1045.54118263 -1045.54118262 -1045.54118231 0.205 predicted gradient component= -0.4214371074E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6296235110 0.2054398757 6.566871475 after 90 steps, step: 0.1061693375 D,D2,D3,E+,E-,E,RMS= -0.68236 -0.68238 -0.68234 -1045.54118265 -1045.54118265 -1045.54118231 0.265 predicted gradient component= -0.3938112059E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.6823764930 0.2649657004 7.730773631 after 91 steps, step: 0.1800688043 D,D2,D3,E+,E-,E,RMS= -0.72250 -0.72252 -0.72249 -1045.54118267 -1045.54118267 -1045.54118231 0.541 predicted gradient component= -0.4046114555E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7225191625 0.5407172088 5.555931463 after 92 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.77365 -0.77368 -0.77362 -1045.54118270 -1045.54118270 -1045.54118231 0.324 predicted gradient component= -0.4251887731E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.7736804471 0.3241421771 6.612715205 after 93 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.82090 -0.82094 -0.82085 -1045.54118272 -1045.54118272 -1045.54118231 0.222 predicted gradient component= -0.4242792784E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8209434458 0.2217237845 5.757156473 after 94 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.86787 -0.86790 -0.86785 -1045.54118274 -1045.54118274 -1045.54118231 0.216 predicted gradient component= -0.4254161468E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.8679000686 0.2159247184 5.410372057 after 95 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.90918 -0.90920 -0.90916 -1045.54118276 -1045.54118276 -1045.54118231 0.275 predicted gradient component= -0.4346247806E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9092030688 0.2751784273 4.542769557 after 96 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.94856 -0.94855 -0.94857 -1045.54118278 -1045.54118278 -1045.54118231 0.204 predicted gradient component= -0.4084768079E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9485481703 0.2037486701 4.147928666 after 97 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -0.98242 -0.98244 -0.98241 -1045.54118280 -1045.54118280 -1045.54118231 0.205 predicted gradient component= -0.4403091225E-06 xmylbfgs> Eigenvalue, RMS, % change= -0.9824399038 0.2049568284 3.449751314 after 98 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.0140 -1.0140 -1.0140 -1045.54118282 -1045.54118282 -1045.54118231 0.161 predicted gradient component= -0.4072262527E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.014026763 0.1605448079 3.114992653 after 99 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.0434 -1.0435 -1.0434 -1045.54118283 -1045.54118283 -1045.54118231 0.147 predicted gradient component= -0.4008597898E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.043469162 0.1466235869 2.821587893 after 100 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.0703 -1.0703 -1.0703 -1045.54118285 -1045.54118284 -1045.54118231 0.252 predicted gradient component= -0.4014282240E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.070295917 0.2516960616 2.506480112 after 101 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.0967 -1.0967 -1.0967 -1045.54118286 -1045.54118286 -1045.54118231 0.205 predicted gradient component= -0.4057483238E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.096717529 0.2050566258 2.409153831 after 102 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.1272 -1.1272 -1.1271 -1045.54118287 -1045.54118287 -1045.54118231 0.213 predicted gradient component= -0.3575451046E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.127230767 0.2128101760 2.706920264 after 103 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.1563 -1.1563 -1.1563 -1045.54118289 -1045.54118289 -1045.54118231 0.150 predicted gradient component= -0.3878994903E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.156279505 0.1498727331 2.512259162 after 104 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.1857 -1.1857 -1.1857 -1045.54118290 -1045.54118290 -1045.54118231 0.127 predicted gradient component= -0.3749391908E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.185696513 0.1267136470 2.480989666 after 105 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.2145 -1.2146 -1.2145 -1045.54118292 -1045.54118292 -1045.54118231 0.242 predicted gradient component= -0.3803961590E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.214573429 0.2424518138 2.377535595 after 106 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.2401 -1.2401 -1.2402 -1045.54118293 -1045.54118293 -1045.54118231 0.182 predicted gradient component= -0.3753939382E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.240108895 0.1817198445 2.059130963 after 107 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.2680 -1.2679 -1.2680 -1045.54118294 -1045.54118294 -1045.54118231 0.197 predicted gradient component= -0.3634568202E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.267939520 0.1970720799 2.194948979 after 108 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.2928 -1.2928 -1.2928 -1045.54118296 -1045.54118296 -1045.54118231 0.143 predicted gradient component= -0.3341256161E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.292832146 0.1433611239 1.925433683 after 109 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.3180 -1.3181 -1.3180 -1045.54118297 -1045.54118297 -1045.54118231 0.127 predicted gradient component= -0.3458353603E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.318054180 0.1273930696 1.913580957 after 110 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.3438 -1.3438 -1.3438 -1045.54118298 -1045.54118298 -1045.54118231 0.208 predicted gradient component= -0.3483364708E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.343835711 0.2077933933 1.918503199 after 111 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.3661 -1.3662 -1.3661 -1045.54118299 -1045.54118299 -1045.54118231 0.165 predicted gradient component= -0.3334434950E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.366154566 0.1654555786 1.633699134 after 112 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.3926 -1.3926 -1.3926 -1045.54118301 -1045.54118301 -1045.54118231 0.240 predicted gradient component= -0.3290097084E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.392609231 0.2398208045 1.899647402 after 113 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.4149 -1.4149 -1.4149 -1045.54118302 -1045.54118302 -1045.54118231 0.198 predicted gradient component= -0.3284412742E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.414948259 0.1975942535 1.578787608 after 114 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.4410 -1.4410 -1.4410 -1045.54118303 -1045.54118303 -1045.54118231 0.206 predicted gradient component= -0.3187778930E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.440996852 0.2058225796 1.807678720 after 115 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.4675 -1.4675 -1.4674 -1045.54118304 -1045.54118304 -1045.54118231 0.161 predicted gradient component= -0.3226432455E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.467475363 0.1609621638 1.804358077 after 116 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.4937 -1.4937 -1.4937 -1045.54118306 -1045.54118306 -1045.54118231 0.168 predicted gradient component= -0.3147988537E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.493662899 0.1676415446 1.753242763 after 117 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.5266 -1.5266 -1.5265 -1045.54118307 -1045.54118307 -1045.54118231 0.287 predicted gradient component= -0.3526565706E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.526605248 0.2867849303 2.157882571 after 118 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.5512 -1.5512 -1.5511 -1045.54118309 -1045.54118309 -1045.54118231 0.219 predicted gradient component= -0.3196873877E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.551197511 0.2187348688 1.585372796 after 119 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.5808 -1.5808 -1.5807 -1045.54118310 -1045.54118310 -1045.54118231 0.204 predicted gradient component= -0.3062723408E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.580808908 0.2038944194 1.873180033 after 120 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6082 -1.6082 -1.6081 -1045.54118311 -1045.54118311 -1045.54118231 0.181 predicted gradient component= -0.3369677870E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.608195896 0.1808956686 1.702963435 after 121 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6413 -1.6413 -1.6413 -1045.54118313 -1045.54118313 -1045.54118231 0.150 predicted gradient component= -0.3353761713E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.641341150 0.1497872481 2.019400644 after 122 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.6813 -1.6813 -1.6813 -1045.54118315 -1045.54118315 -1045.54118231 0.228 predicted gradient component= -0.2920614861E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.681329134 0.2278878755 2.378355497 after 123 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7124 -1.7124 -1.7123 -1045.54118317 -1045.54118317 -1045.54118231 0.162 predicted gradient component= -0.2931983545E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.712373613 0.1622360014 1.812950086 after 124 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7494 -1.7495 -1.7494 -1045.54118318 -1045.54118318 -1045.54118231 0.271 predicted gradient component= -0.3071818355E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.749453218 0.2706877751 2.119496799 after 125 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.7814 -1.7815 -1.7814 -1045.54118320 -1045.54118320 -1045.54118231 0.198 predicted gradient component= -0.2877413863E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.781468378 0.1979541023 1.797122004 after 126 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.8153 -1.8153 -1.8152 -1045.54118322 -1045.54118322 -1045.54118231 0.186 predicted gradient component= -0.2989963832E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.815287460 0.1859817864 1.863015269 after 127 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.8476 -1.8476 -1.8476 -1045.54118323 -1045.54118323 -1045.54118231 0.205 predicted gradient component= -0.2743263394E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.847630815 0.2048771017 1.750531221 after 128 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.8766 -1.8766 -1.8766 -1045.54118325 -1045.54118325 -1045.54118231 0.143 predicted gradient component= -0.2455635695E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.876554121 0.1425508155 1.541298827 after 129 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.8969 -1.8969 -1.8969 -1045.54118326 -1045.54118326 -1045.54118231 0.500 predicted gradient component= -0.2531805876E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.896875645 0.4998531424 1.071315556 after 130 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.9235 -1.9235 -1.9235 -1045.54118327 -1045.54118327 -1045.54118231 0.328 predicted gradient component= -0.2626165951E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.923500118 0.3283678880 1.384168002 after 131 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.9449 -1.9449 -1.9448 -1045.54118328 -1045.54118328 -1045.54118231 0.212 predicted gradient component= -0.2111164576E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.944943900 0.2119660793 1.102539839 after 132 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.9634 -1.9634 -1.9635 -1045.54118329 -1045.54118329 -1045.54118231 0.141 predicted gradient component= -0.2038405000E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.963426871 0.1411234018 0.9413628654 after 133 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.9783 -1.9783 -1.9783 -1045.54118330 -1045.54118330 -1045.54118231 0.126 predicted gradient component= -0.1915623216E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.978255066 0.1260225072 0.7495592834 after 134 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.9920 -1.9920 -1.9920 -1045.54118331 -1045.54118331 -1045.54118231 0.110 predicted gradient component= -0.2046363079E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.992006141 0.1095130950 0.6903129239 after 135 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -1.9990 -1.9989 -1.9990 -1045.54118331 -1045.54118331 -1045.54118231 0.598E-01 predicted gradient component= -0.1886064638E-06 xmylbfgs> Eigenvalue, RMS, % change= -1.998929010 0.5976179853E-01 0.3463288983 after 136 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -2.0039 -2.0040 -2.0039 -1045.54118331 -1045.54118331 -1045.54118231 0.929E-01 predicted gradient component= -0.1790567694E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.003955257 0.9286002514E-01 0.2508163030 after 137 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -2.0077 -2.0077 -2.0076 -1045.54118331 -1045.54118331 -1045.54118231 0.134 predicted gradient component= -0.1730313670E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.007717750 0.1344634808 0.1874014886 after 138 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -2.0120 -2.0119 -2.0120 -1045.54118332 -1045.54118332 -1045.54118231 0.655E-01 predicted gradient component= -0.1551825335E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.011934838 0.6552349100E-01 0.2096036160 after 139 steps, step: 0.1118743217 D,D2,D3,E+,E-,E,RMS= -2.0166 -2.0166 -2.0166 -1045.54118332 -1045.54118332 -1045.54118231 0.693E-01 predicted gradient component= -0.1599573807E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.016568535 0.6932295066E-01 0.2297812829 after 140 steps, step: 0.0292204616 D,D2,D3,E+,E-,E,RMS= -2.0234 -2.0234 -2.0234 -1045.54118332 -1045.54118332 -1045.54118231 0.193 predicted gradient component= -0.1145963324E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.023430893 0.1927006515 0.3391446808 after 141 steps, step: 0.0852179381 D,D2,D3,E+,E-,E,RMS= -2.0268 -2.0268 -2.0268 -1045.54118332 -1045.54118332 -1045.54118231 0.178 predicted gradient component= -0.1630269253E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.026817429 0.1780045140 0.1670863700 after 142 steps, step: 0.1145634832 D,D2,D3,E+,E-,E,RMS= -2.0306 -2.0306 -2.0306 -1045.54118333 -1045.54118333 -1045.54118231 0.826E-01 predicted gradient component= -0.1721218723E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.030618902 0.8259826112E-01 0.1872075874 after 143 steps, step: 0.0057643336 D,D2,D3,E+,E-,E,RMS= -2.0348 -2.0348 -2.0348 -1045.54118333 -1045.54118333 -1045.54118231 0.659E-01 predicted gradient component= -0.1689386409E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.034807342 0.6590954037E-01 0.2058396787 after 144 steps, step: 0.1111463463 D,D2,D3,E+,E-,E,RMS= -2.0380 -2.0381 -2.0380 -1045.54118333 -1045.54118333 -1045.54118231 0.950E-01 predicted gradient component= -0.1417674866E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.038106690 0.9495117279E-01 0.1618829621 after 145 steps, step: 0.1570453115 D,D2,D3,E+,E-,E,RMS= -2.0430 -2.0430 -2.0430 -1045.54118333 -1045.54118333 -1045.54118231 0.695E-01 predicted gradient component= -0.1672333383E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.043022144 0.6952575255E-01 0.2405972075 after 146 steps, step: 0.1011431743 D,D2,D3,E+,E-,E,RMS= -2.0504 -2.0504 -2.0504 -1045.54118334 -1045.54118333 -1045.54118231 0.140 predicted gradient component= -0.1997477739E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.050401464 0.1398112044 0.3598963185 after 147 steps, step: 0.2000000000 D,D2,D3,E+,E-,E,RMS= -2.0560 -2.0560 -2.0559 -1045.54118334 -1045.54118334 -1045.54118231 0.111 predicted gradient component= -0.1647322279E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.055976175 0.1108406243 0.2711466732 after 148 steps, step: 0.0433273979 D,D2,D3,E+,E-,E,RMS= -2.0599 -2.0600 -2.0599 -1045.54118334 -1045.54118334 -1045.54118231 0.104 predicted gradient component= -0.1659827831E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.059959988 0.1036973885 0.1933927436 after 149 steps, step: 0.0689000287 D,D2,D3,E+,E-,E,RMS= -2.0626 -2.0626 -2.0626 -1045.54118334 -1045.54118334 -1045.54118231 0.629E-01 predicted gradient component= -0.1733724275E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.062647162 0.6289653877E-01 0.1302779644 after 150 steps, step: 0.1089682769 D,D2,D3,E+,E-,E,RMS= -2.0658 -2.0658 -2.0658 -1045.54118334 -1045.54118334 -1045.54118231 0.669E-01 predicted gradient component= -0.1655280357E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.065814672 0.6687236703E-01 0.1533298202 after 151 steps, step: 0.0147440951 D,D2,D3,E+,E-,E,RMS= -2.0745 -2.0745 -2.0745 -1045.54118335 -1045.54118335 -1045.54118231 0.105 predicted gradient component= -0.1396074367E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.074539396 0.1047466732 0.4205619670 after 152 steps, step: 0.0940747999 D,D2,D3,E+,E-,E,RMS= -2.0649 -2.0649 -2.0649 -1045.54118334 -1045.54118334 -1045.54118231 0.403 predicted gradient component= -0.1675743988E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.064940248 0.4027365943 0.4648632250 after 153 steps, step: 0.0271090009 D,D2,D3,E+,E-,E,RMS= -2.0788 -2.0789 -2.0788 -1045.54118335 -1045.54118335 -1045.54118231 0.854E-01 predicted gradient component= -0.1570015229E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.078852163 0.8540342143E-01 0.6692113389 after 154 steps, step: 0.0394445381 D,D2,D3,E+,E-,E,RMS= -2.0803 -2.0804 -2.0803 -1045.54118335 -1045.54118335 -1045.54118231 0.616E-01 predicted gradient component= -0.1704165697E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.080360952 0.6157651652E-01 0.7252534563E-01 after 155 steps, step: 0.0090451801 D,D2,D3,E+,E-,E,RMS= -2.0845 -2.0845 -2.0844 -1045.54118335 -1045.54118335 -1045.54118231 0.698E-01 predicted gradient component= -0.1754187906E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.084531416 0.6984168966E-01 0.2000672511 after 156 steps, step: 0.0142332888 D,D2,D3,E+,E-,E,RMS= -2.0873 -2.0873 -2.0873 -1045.54118335 -1045.54118335 -1045.54118231 0.716E-01 predicted gradient component= -0.1440412234E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.087304194 0.7157076158E-01 0.1328401535 after 157 steps, step: 0.0121313975 D,D2,D3,E+,E-,E,RMS= -2.0791 -2.0792 -2.0791 -1045.54118335 -1045.54118335 -1045.54118231 0.331 predicted gradient component= -0.1684838935E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.079157617 0.3306683118 0.3918210456 after 158 steps, step: 0.0224517591 D,D2,D3,E+,E-,E,RMS= -2.0903 -2.0903 -2.0903 -1045.54118336 -1045.54118335 -1045.54118231 0.443E-01 predicted gradient component= -0.1679154593E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.090302086 0.4428775509E-01 0.5331510972 after 159 steps, step: 0.0116119683 D,D2,D3,E+,E-,E,RMS= -2.0910 -2.0910 -2.0910 -1045.54118336 -1045.54118336 -1045.54118231 0.315E-01 predicted gradient component= -0.1963371687E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.090992625 0.3152794572E-01 0.3302445459E-01 after 160 steps, step: 0.0008881151 D,D2,D3,E+,E-,E,RMS= -2.0924 -2.0924 -2.0924 -1045.54118336 -1045.54118336 -1045.54118231 0.332E-01 predicted gradient component= -0.1718944986E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.092365258 0.3315045289E-01 0.6560199296E-01 after 161 steps, step: 0.0024771388 D,D2,D3,E+,E-,E,RMS= -2.0926 -2.0926 -2.0926 -1045.54118336 -1045.54118336 -1045.54118231 0.105 predicted gradient component= -0.1649596015E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.092567566 0.1046618566 0.9667949156E-02 after 162 steps, step: 0.0024437191 D,D2,D3,E+,E-,E,RMS= -2.0937 -2.0937 -2.0936 -1045.54118336 -1045.54118336 -1045.54118231 0.466E-01 predicted gradient component= -0.1696207619E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.093703818 0.4658973339E-01 0.5426991133E-01 after 163 steps, step: 0.0009249555 D,D2,D3,E+,E-,E,RMS= -2.0949 -2.0949 -2.0949 -1045.54118336 -1045.54118336 -1045.54118231 0.308E-01 predicted gradient component= -0.1629132385E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.094935683 0.3080947028E-01 0.5880206590E-01 after 164 steps, step: 0.0026134394 D,D2,D3,E+,E-,E,RMS= -2.0964 -2.0965 -2.0964 -1045.54118336 -1045.54118336 -1045.54118231 0.578E-01 predicted gradient component= -0.1899707058E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.096460801 0.5781181984E-01 0.7274725326E-01 after 165 steps, step: 0.0051073138 D,D2,D3,E+,E-,E,RMS= -2.0980 -2.0980 -2.0979 -1045.54118336 -1045.54118336 -1045.54118231 0.590E-01 predicted gradient component= -0.1552962203E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.098006854 0.5899297065E-01 0.7369154392E-01 after 166 steps, step: 0.0056789287 D,D2,D3,E+,E-,E,RMS= -2.0881 -2.0881 -2.0880 -1045.54118335 -1045.54118335 -1045.54118231 0.363 predicted gradient component= -0.1679154593E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.088115367 0.3629609903 0.4737040638 after 167 steps, step: 0.0156346310 D,D2,D3,E+,E-,E,RMS= -2.1000 -2.1001 -2.0999 -1045.54118336 -1045.54118336 -1045.54118231 0.431E-01 predicted gradient component= -0.1849684850E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.100085720 0.4314692685E-01 0.5699935416 after 168 steps, step: 0.0068003956 D,D2,D3,E+,E-,E,RMS= -2.1005 -2.1005 -2.1005 -1045.54118336 -1045.54118336 -1045.54118231 0.311E-01 predicted gradient component= -0.1748503564E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.100530471 0.3113241111E-01 0.2117328962E-01 after 169 steps, step: 0.0005440106 D,D2,D3,E+,E-,E,RMS= -2.1017 -2.1016 -2.1017 -1045.54118336 -1045.54118336 -1045.54118231 0.311E-01 predicted gradient component= -0.1853095455E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.101640470 0.3106883297E-01 0.5281581316E-01 after 170 steps, step: 0.0033760234 D,D2,D3,E+,E-,E,RMS= -2.1024 -2.1024 -2.1024 -1045.54118336 -1045.54118336 -1045.54118231 0.601E-01 predicted gradient component= -0.1645048542E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.102370882 0.6007218851E-01 0.3474229978E-01 after 171 steps, step: 0.0038990785 D,D2,D3,E+,E-,E,RMS= -2.1032 -2.1032 -2.1032 -1045.54118336 -1045.54118336 -1045.54118231 0.369E-01 predicted gradient component= -0.1923581294E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.103244174 0.3690276071E-01 0.4152121130E-01 after 172 steps, step: 0.0033131404 D,D2,D3,E+,E-,E,RMS= -2.1040 -2.1040 -2.1040 -1045.54118336 -1045.54118336 -1045.54118231 0.377E-01 predicted gradient component= -0.1692797014E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.104002853 0.3774611778E-01 0.3605882133E-01 after 173 steps, step: 0.0045500008 D,D2,D3,E+,E-,E,RMS= -2.1045 -2.1045 -2.1044 -1045.54118336 -1045.54118336 -1045.54118231 0.393E-01 predicted gradient component= -0.1655280357E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.104469836 0.3934916861E-01 0.2219007747E-01 after 174 steps, step: 0.0028601493 D,D2,D3,E+,E-,E,RMS= -2.1049 -2.1049 -2.1049 -1045.54118336 -1045.54118336 -1045.54118231 0.330E-01 predicted gradient component= -0.1633679858E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.104907390 0.3303613730E-01 0.2078729409E-01 after 175 steps, step: 0.0011232117 D,D2,D3,E+,E-,E,RMS= -2.1061 -2.1061 -2.1062 -1045.54118336 -1045.54118336 -1045.54118231 0.508E-01 predicted gradient component= -0.1581383913E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.106095948 0.5075834193E-01 0.5643420177E-01 after 176 steps, step: 0.0055795968 D,D2,D3,E+,E-,E,RMS= -2.1064 -2.1065 -2.1064 -1045.54118336 -1045.54118336 -1045.54118231 0.723E-01 predicted gradient component= -0.1757598511E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.106456097 0.7229077883E-01 0.1709740039E-01 after 177 steps, step: 0.0054715050 D,D2,D3,E+,E-,E,RMS= -2.1072 -2.1072 -2.1072 -1045.54118336 -1045.54118336 -1045.54118231 0.314E-01 predicted gradient component= -0.1703028829E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.107237739 0.3141145596E-01 0.3709320014E-01 after 178 steps, step: 0.0007350349 D,D2,D3,E+,E-,E,RMS= -2.1078 -2.1078 -2.1078 -1045.54118336 -1045.54118336 -1045.54118231 0.254E-01 predicted gradient component= -0.1714397513E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.107837235 0.2543263742E-01 0.2844125221E-01 after 179 steps, step: 0.0014916120 D,D2,D3,E+,E-,E,RMS= -2.1084 -2.1085 -2.1084 -1045.54118336 -1045.54118336 -1045.54118231 0.310E-01 predicted gradient component= -0.1791704562E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.108461656 0.3095278754E-01 0.2961504339E-01 after 180 steps, step: 0.0037069443 D,D2,D3,E+,E-,E,RMS= -2.1086 -2.1086 -2.1086 -1045.54118336 -1045.54118336 -1045.54118231 0.885E-01 predicted gradient component= -0.1724629328E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.108586271 0.8846107819E-01 0.5909870392E-02 after 181 steps, step: 0.0062430074 D,D2,D3,E+,E-,E,RMS= -2.1094 -2.1095 -2.1094 -1045.54118336 -1045.54118336 -1045.54118231 0.254E-01 predicted gradient component= -0.1909938874E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.109473657 0.2541455281E-01 0.4206668410E-01 after 182 steps, step: 0.0013678921 D,D2,D3,E+,E-,E,RMS= -2.1097 -2.1098 -2.1096 -1045.54118336 -1045.54118336 -1045.54118231 0.197E-01 predicted gradient component= -0.1774651537E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.109755075 0.1972107532E-01 0.1333892078E-01 after 183 steps, step: 0.0010735589 D,D2,D3,E+,E-,E,RMS= -2.1101 -2.1102 -2.1101 -1045.54118337 -1045.54118336 -1045.54118231 0.262E-01 predicted gradient component= -0.1676880856E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.110152529 0.2615265329E-01 0.1883529995E-01 after 184 steps, step: 0.0029500955 D,D2,D3,E+,E-,E,RMS= -2.1105 -2.1105 -2.1104 -1045.54118337 -1045.54118337 -1045.54118231 0.522E-01 predicted gradient component= -0.1762145985E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.110499599 0.5215206479E-01 0.1644493655E-01 after 185 steps, step: 0.0038589870 D,D2,D3,E+,E-,E,RMS= -2.1110 -2.1110 -2.1110 -1045.54118337 -1045.54118337 -1045.54118231 0.282E-01 predicted gradient component= -0.1714397513E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.110996373 0.2819870207E-01 0.2353268113E-01 after 186 steps, step: 0.0026020258 D,D2,D3,E+,E-,E,RMS= -2.1116 -2.1115 -2.1116 -1045.54118337 -1045.54118337 -1045.54118231 0.246E-01 predicted gradient component= -0.1859916665E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.111535234 0.2456131871E-01 0.2551988192E-01 after 187 steps, step: 0.0033557366 D,D2,D3,E+,E-,E,RMS= -2.1120 -2.1120 -2.1120 -1045.54118337 -1045.54118337 -1045.54118231 0.327E-01 predicted gradient component= -0.1748503564E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.111985230 0.3266119841E-01 0.2130677559E-01 after 188 steps, step: 0.0033563579 D,D2,D3,E+,E-,E,RMS= -2.1123 -2.1123 -2.1123 -1045.54118337 -1045.54118337 -1045.54118231 0.631E-01 predicted gradient component= -0.1917896952E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.112323503 0.6308036534E-01 0.1601423475E-01 after 189 steps, step: 0.0063779008 D,D2,D3,E+,E-,E,RMS= -2.1129 -2.1129 -2.1129 -1045.54118337 -1045.54118337 -1045.54118231 0.238E-01 predicted gradient component= -0.1745092959E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.112879312 0.2377198579E-01 0.2630577005E-01 after 190 steps, step: 0.0006317275 D,D2,D3,E+,E-,E,RMS= -2.1131 -2.1131 -2.1131 -1045.54118337 -1045.54118337 -1045.54118231 0.182E-01 predicted gradient component= -0.1861053534E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113109073 0.1816637555E-01 0.1087310175E-01 after 191 steps, step: 0.0005141484 D,D2,D3,E+,E-,E,RMS= -2.1133 -2.1133 -2.1133 -1045.54118337 -1045.54118337 -1045.54118231 0.192E-01 predicted gradient component= -0.1630269253E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113312895 0.1924062170E-01 0.9644709510E-02 after 192 steps, step: 0.0011563418 D,D2,D3,E+,E-,E,RMS= -2.1131 -2.1132 -2.1131 -1045.54118337 -1045.54118337 -1045.54118231 0.762E-01 predicted gradient component= -0.1772377800E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113150515 0.7616166204E-01 0.7684261625E-02 after 193 steps, step: 0.0029153086 D,D2,D3,E+,E-,E,RMS= -2.1136 -2.1137 -2.1135 -1045.54118337 -1045.54118337 -1045.54118231 0.180E-01 predicted gradient component= -0.1869011612E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113666402 0.1804520153E-01 0.2440719580E-01 after 194 steps, step: 0.0003818897 D,D2,D3,E+,E-,E,RMS= -2.1137 -2.1138 -2.1137 -1045.54118337 -1045.54118337 -1045.54118231 0.116E-01 predicted gradient component= -0.1873559086E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113758774 0.1162921980E-01 0.4370011208E-02 after 195 steps, step: 0.0005187155 D,D2,D3,E+,E-,E,RMS= -2.1139 -2.1139 -2.1139 -1045.54118337 -1045.54118337 -1045.54118231 0.152E-01 predicted gradient component= -0.1876969691E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.113908322 0.1515240931E-01 0.7074505861E-02 after 196 steps, step: 0.0016084228 D,D2,D3,E+,E-,E,RMS= -2.1141 -2.1141 -2.1141 -1045.54118337 -1045.54118337 -1045.54118231 0.170E-01 predicted gradient component= -0.1740545486E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114071829 0.1699608990E-01 0.7734189038E-02 after 197 steps, step: 0.0015156208 D,D2,D3,E+,E-,E,RMS= -2.1140 -2.1140 -2.1140 -1045.54118337 -1045.54118337 -1045.54118231 0.550E-01 predicted gradient component= -0.1751914169E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114010222 0.5501752405E-01 0.2914213905E-02 after 198 steps, step: 0.0039513683 D,D2,D3,E+,E-,E,RMS= -2.1143 -2.1143 -2.1143 -1045.54118337 -1045.54118337 -1045.54118231 0.113E-01 predicted gradient component= -0.1689386409E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114330721 0.1129504299E-01 0.1515840998E-01 after 199 steps, step: 0.0007663539 D,D2,D3,E+,E-,E,RMS= -2.1143 -2.1144 -2.1143 -1045.54118337 -1045.54118337 -1045.54118231 0.962E-02 predicted gradient component= -0.1755324774E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114364624 0.9616534067E-02 0.1603464180E-02 after 200 steps, step: 0.0002633514 D,D2,D3,E+,E-,E,RMS= -2.1145 -2.1145 -2.1145 -1045.54118337 -1045.54118337 -1045.54118231 0.108E-01 predicted gradient component= -0.1858779797E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114498042 0.1081460701E-01 0.6309675359E-02 after 201 steps, step: 0.0009444712 D,D2,D3,E+,E-,E,RMS= -2.1144 -2.1144 -2.1145 -1045.54118337 -1045.54118337 -1045.54118231 0.487E-01 predicted gradient component= -0.1706439434E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114430143 0.4871380653E-01 0.3211198639E-02 after 202 steps, step: 0.0022755632 D,D2,D3,E+,E-,E,RMS= -2.1146 -2.1146 -2.1146 -1045.54118337 -1045.54118337 -1045.54118231 0.118E-01 predicted gradient component= -0.1716671250E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114646650 0.1175124166E-01 0.1023842262E-01 after 203 steps, step: 0.0003146740 D,D2,D3,E+,E-,E,RMS= -2.1147 -2.1147 -2.1147 -1045.54118337 -1045.54118337 -1045.54118231 0.814E-02 predicted gradient component= -0.1947455530E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114685669 0.8138852463E-02 0.1845149733E-02 after 204 steps, step: 0.0006462026 D,D2,D3,E+,E-,E,RMS= -2.1147 -2.1147 -2.1147 -1045.54118337 -1045.54118337 -1045.54118231 0.783E-02 predicted gradient component= -0.1862190402E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114747444 0.7825596703E-02 0.2921149229E-02 after 205 steps, step: 0.0016663951 D,D2,D3,E+,E-,E,RMS= -2.1148 -2.1148 -2.1148 -1045.54118337 -1045.54118337 -1045.54118231 0.177E-01 predicted gradient component= -0.1722355591E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114824148 0.1770139655E-01 0.3626972944E-02 after 206 steps, step: 0.0014372858 D,D2,D3,E+,E-,E,RMS= -2.1149 -2.1149 -2.1149 -1045.54118337 -1045.54118337 -1045.54118231 0.113E-01 predicted gradient component= -0.1640501068E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.114942007 0.1129256424E-01 0.5572712618E-02 after 207 steps, step: 0.0019880480 D,D2,D3,E+,E-,E,RMS= -2.1150 -2.1151 -2.1150 -1045.54118337 -1045.54118337 -1045.54118231 0.168E-01 predicted gradient component= -0.1726903065E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115051564 0.1683001565E-01 0.5179875889E-02 after 208 steps, step: 0.0018478804 D,D2,D3,E+,E-,E,RMS= -2.1151 -2.1151 -2.1150 -1045.54118337 -1045.54118337 -1045.54118231 0.201E-01 predicted gradient component= -0.1710986908E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115082374 0.2014882952E-01 0.1456683253E-02 after 209 steps, step: 0.0013159955 D,D2,D3,E+,E-,E,RMS= -2.1151 -2.1151 -2.1151 -1045.54118337 -1045.54118337 -1045.54118231 0.659E-02 predicted gradient component= -0.1818989404E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115133148 0.6587334844E-02 0.2400475667E-02 after 210 steps, step: 0.0008777251 D,D2,D3,E+,E-,E,RMS= -2.1151 -2.1151 -2.1152 -1045.54118337 -1045.54118337 -1045.54118231 0.528E-02 predicted gradient component= -0.1963371687E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115147680 0.5278040651E-02 0.6870789800E-03 after 211 steps, step: 0.0003702890 D,D2,D3,E+,E-,E,RMS= -2.1152 -2.1152 -2.1151 -1045.54118337 -1045.54118337 -1045.54118231 0.514E-02 predicted gradient component= -0.1675743988E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115173859 0.5141062111E-02 0.1237633147E-02 after 212 steps, step: 0.0005096503 D,D2,D3,E+,E-,E,RMS= -2.1152 -2.1152 -2.1151 -1045.54118337 -1045.54118337 -1045.54118231 0.181E-01 predicted gradient component= -0.1790567694E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115190589 0.1808828265E-01 0.7909808431E-03 after 213 steps, step: 0.0006003166 D,D2,D3,E+,E-,E,RMS= -2.1152 -2.1152 -2.1151 -1045.54118337 -1045.54118337 -1045.54118231 0.659E-02 predicted gradient component= -0.1732587407E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115229439 0.6589539461E-02 0.1836652066E-02 after 214 steps, step: 0.0002784001 D,D2,D3,E+,E-,E,RMS= -2.1153 -2.1153 -2.1153 -1045.54118337 -1045.54118337 -1045.54118231 0.521E-02 predicted gradient component= -0.1896296453E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115254714 0.5210246246E-02 0.1194915401E-02 after 215 steps, step: 0.0004900503 D,D2,D3,E+,E-,E,RMS= -2.1153 -2.1153 -2.1153 -1045.54118337 -1045.54118337 -1045.54118231 0.795E-02 predicted gradient component= -0.1710986908E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115283128 0.7951940000E-02 0.1343254935E-02 after 216 steps, step: 0.0007718751 D,D2,D3,E+,E-,E,RMS= -2.1153 -2.1153 -2.1153 -1045.54118337 -1045.54118337 -1045.54118231 0.128E-01 predicted gradient component= -0.1705302566E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115325792 0.1282913480E-01 0.2016895590E-02 after 217 steps, step: 0.0012906969 D,D2,D3,E+,E-,E,RMS= -2.1153 -2.1154 -2.1152 -1045.54118337 -1045.54118337 -1045.54118231 0.149E-01 predicted gradient component= -0.1530224836E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115364584 0.1491672087E-01 0.1833830449E-02 after 218 steps, step: 0.0019992807 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.509E-02 predicted gradient component= -0.1543867256E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115396705 0.5088398851E-02 0.1518419660E-02 after 219 steps, step: 0.0001116933 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.460E-02 predicted gradient component= -0.1858779797E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115408923 0.4598650266E-02 0.5776011270E-03 after 220 steps, step: 0.0001218634 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.426E-02 predicted gradient component= -0.1715534381E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115419525 0.4261688488E-02 0.5011735193E-03 after 221 steps, step: 0.0001943960 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1153 -1045.54118337 -1045.54118337 -1045.54118231 0.116E-01 predicted gradient component= -0.1787157089E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115422885 0.1156374982E-01 0.1588217899E-03 after 222 steps, step: 0.0005171337 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1154 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.348E-02 predicted gradient component= -0.1665512173E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115438065 0.3475577907E-02 0.7175645660E-03 after 223 steps, step: 0.0000804146 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1154 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.303E-02 predicted gradient component= -0.1660964699E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115442922 0.3026574414E-02 0.2296122331E-03 after 224 steps, step: 0.0001132448 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.401E-02 predicted gradient component= -0.1550688467E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115451546 0.4005216721E-02 0.4076649448E-03 after 225 steps, step: 0.0003304826 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.772E-02 predicted gradient component= -0.1706439434E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115461082 0.7717604271E-02 0.4507828272E-03 after 226 steps, step: 0.0005555701 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.372E-02 predicted gradient component= -0.1527951099E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115471536 0.3724250041E-02 0.4941646923E-03 after 227 steps, step: 0.0004365508 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.285E-02 predicted gradient component= -0.1589341991E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115476460 0.2848802620E-02 0.2327695207E-03 after 228 steps, step: 0.0000910835 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1156 -1045.54118337 -1045.54118337 -1045.54118231 0.299E-02 predicted gradient component= -0.1639364200E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115484117 0.2988396650E-02 0.3619417525E-03 after 229 steps, step: 0.0002862165 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.124E-01 predicted gradient component= -0.1570015229E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115480829 0.1240051255E-01 0.1554006844E-03 after 230 steps, step: 0.0005680494 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.371E-02 predicted gradient component= -0.1643911673E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115494331 0.3710902093E-02 0.6382261053E-03 after 231 steps, step: 0.0000760503 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.220E-02 predicted gradient component= -0.1658690962E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115498006 0.2197827222E-02 0.1737206928E-03 after 232 steps, step: 0.0001116251 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.278E-02 predicted gradient component= -0.1634816726E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115503255 0.2784155508E-02 0.2481028153E-03 after 233 steps, step: 0.0003346067 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.303E-02 predicted gradient component= -0.1779199010E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115509161 0.3033448517E-02 0.2791990040E-03 after 234 steps, step: 0.0003275523 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.133E-01 predicted gradient component= -0.1441549102E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115503296 0.1334527741E-01 0.2772450790E-03 after 235 steps, step: 0.0009218539 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.238E-02 predicted gradient component= -0.1747366696E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115519790 0.2383339348E-02 0.7796584467E-03 after 236 steps, step: 0.0001476170 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.181E-02 predicted gradient component= -0.1807620720E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115521312 0.1806086762E-02 0.7194775957E-04 after 237 steps, step: 0.0000475540 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.184E-02 predicted gradient component= -0.1705302566E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115524871 0.1840154281E-02 0.1682300134E-03 after 238 steps, step: 0.0001507697 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1156 -1045.54118337 -1045.54118337 -1045.54118231 0.594E-02 predicted gradient component= -0.1705302566E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115525237 0.5943896978E-02 0.1730816812E-04 after 239 steps, step: 0.0003224194 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.193E-02 predicted gradient component= -0.1618900569E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115528608 0.1926731146E-02 0.1593598711E-03 after 240 steps, step: 0.0000299579 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.112E-02 predicted gradient component= -0.1684838935E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115529597 0.1120201927E-02 0.4672094342E-04 after 241 steps, step: 0.0000835160 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.115E-02 predicted gradient component= -0.1493845048E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115530438 0.1150612308E-02 0.3977755217E-04 after 242 steps, step: 0.0001350557 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.104E-02 predicted gradient component= -0.2042952474E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115531749 0.1042057494E-02 0.6195642964E-04 after 243 steps, step: 0.0001178973 D,D2,D3,E+,E-,E,RMS= -2.1154 -2.1155 -2.1153 -1045.54118337 -1045.54118337 -1045.54118231 0.419E-02 predicted gradient component= -0.1770104063E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115532182 0.4185525480E-02 0.2048928434E-04 after 244 steps, step: 0.0002223035 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.103E-02 predicted gradient component= -0.1593889465E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115533987 0.1029842630E-02 0.8529971738E-04 after 245 steps, step: 0.0000359279 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1154 -1045.54118337 -1045.54118337 -1045.54118231 0.752E-03 predicted gradient component= -0.1424496077E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115534446 0.7519249269E-03 0.2167727137E-04 after 246 steps, step: 0.0000404837 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.879E-03 predicted gradient component= -0.1566604624E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115535135 0.8786080889E-03 0.3259551434E-04 after 247 steps, step: 0.0000709893 D,D2,D3,E+,E-,E,RMS= -2.1156 -2.1155 -2.1156 -1045.54118337 -1045.54118337 -1045.54118231 0.299E-02 predicted gradient component= -0.1921307557E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115535166 0.2994351713E-02 0.1436223040E-05 after 248 steps, step: 0.0000921172 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.107E-02 predicted gradient component= -0.1737134880E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115536028 0.1065893055E-02 0.4077457284E-04 after 249 steps, step: 0.0000224942 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.682E-03 predicted gradient component= -0.1904254532E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115536439 0.6823365195E-03 0.1943000281E-04 after 250 steps, step: 0.0000331906 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.964E-03 predicted gradient component= -0.1749640433E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115536952 0.9637629946E-03 0.2426022166E-04 after 251 steps, step: 0.0000659444 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.110E-02 predicted gradient component= -0.1575699571E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115537719 0.1096538847E-02 0.3624811683E-04 after 252 steps, step: 0.0000902310 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.547E-02 predicted gradient component= -0.1496118784E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115536244 0.5472024730E-02 0.6973004030E-04 after 253 steps, step: 0.0002542267 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.856E-03 predicted gradient component= -0.1764419721E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115538984 0.8564223333E-03 0.1295053276E-03 after 254 steps, step: 0.0000591900 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.652E-03 predicted gradient component= -0.1481339496E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115539195 0.6517396798E-03 0.9967733493E-05 after 255 steps, step: 0.0000119052 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.693E-03 predicted gradient component= -0.1751914169E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115539686 0.6925158973E-03 0.2323138240E-04 after 256 steps, step: 0.0000610565 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.268E-02 predicted gradient component= -0.1500666258E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115539527 0.2684907200E-02 0.7544788286E-05 after 257 steps, step: 0.0001064435 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.732E-03 predicted gradient component= -0.1854232323E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115540162 0.7316580987E-03 0.3005934050E-04 after 258 steps, step: 0.0000157100 D,D2,D3,E+,E-,E,RMS= -2.1155 -2.1155 -2.1155 -1045.54118337 -1045.54118337 -1045.54118231 0.471E-03 predicted gradient component= -0.1681428330E-06 xmylbfgs> Eigenvalue, RMS, % change= -2.115540299 0.4710629705E-03 0.6466212112E-05 after 259 steps, step: 0.0000198945 xmylbfgs> Smallest eigenvalue converged in 259 steps. Eigenvalue= -2.1155403 RMS force= 0.0004711 % change= 0.64662E-05 xmylbfgs> Diagonal inverse Hessian elements are now 0.0001479262 beig> Overlap with previous vector= 0.0118893 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.217665E-06 -0.211554E+01 0.102889E-06 0.110000E+00 0.293605E-05 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1045.541182 0.9753887601E-06 after 0 steps mylbfgs> Diagonal inverse Hessian elements are now 0.0000000000 mylbfgs> Final energy is -1045.5411823099723 bfgsts> RMS grad= 0.0000010 subspace grad= 0.0000010 unscaled EF step length= 0.0000001 Converged to TS (number of iterations): 1 Energy: -1045.5411823099723 geopt> Energy of TS is: -1045.5411823100 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.00037 0.00049 0.00057 105430.10734 121925.23906 160955.29987 symmetry> The full molecular point group is C1 . symmetry> The largest Abelian subgroup of the full molecular point group is C1 . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 1 geopt> **** CONVERGED **** bfgsts> resetting maximum step sizes to 0.1000000000 bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.639077E-12 -0.211554E+01 0.200000E+01 0.909091E-01 0.100000E+01 ------------------------------------------------------------------------------- golden> golden a, b, c, d= 0.000000000 2.000000000 0.7639320227 1.236067977 initially golden> energy at ts, C and D and diff= -1045.54118230997 -1045.37963025668 -1044.24691979369 0.161552053294372 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.52381410254 -1045.37963025705 0.173682074282624E-01 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54202420858 -1045.52381410261 -0.841898605131064E-03 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54459006490 -1045.54202420858 -0.340775492895773E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54445607283 -1045.54459006490 -0.340775492372813E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54459006490 -1045.54404456727 -0.340775492691137E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469318173 -1045.54459006490 -0.351087176204601E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54466489492 -1045.54469318175 -0.351087178228227E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469318175 -1045.54467501196 -0.351087177637055E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469095448 -1045.54469318175 -0.351087177273257E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469318174 -1045.54468938593 -0.351087176886722E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469356031 -1045.54469318175 -0.351125033989774E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469303668 -1045.54469356030 -0.351125033034805E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469356030 -1045.54469359415 -0.351128417901236E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469359415 -1045.54469350468 -0.351128417878499E-02 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.54469360729 -1045.54469359416 -0.351129732007394E-02 path> golden section + pushoff, energy, delta, step: -1045.54469360729 -0.351129732007394E-02 0.152109273698698 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1045.544694 0.1771647984E-01 after 0 steps energy increase: -1045.54469360490 to -1044.30472298646 decreasing step to 0.41996295E-02 energy increase: -1045.54469360490 to -1045.53469558470 decreasing step to 0.41996295E-03 mylbfgs> Energy and RMS force= -1045.544839 0.1162864730E-01 after 1 steps, step: 0.41996E-03 mylbfgs> Energy and RMS force= -1045.544918 0.8944855063E-02 after 2 steps, step: 0.27494E-03 mylbfgs> Energy and RMS force= -1045.545052 0.1032388122E-01 after 3 steps, step: 0.94821E-03 mylbfgs> Energy and RMS force= -1045.545053 0.2003431434E-01 after 4 steps, step: 0.79833E-03 mylbfgs> Energy and RMS force= -1045.545128 0.6625625263E-02 after 5 steps, step: 0.26335E-03 mylbfgs> Energy and RMS force= -1045.545153 0.4738793659E-02 after 6 steps, step: 0.15181E-03 mylbfgs> Energy and RMS force= -1045.545199 0.6782540189E-02 after 7 steps, step: 0.51140E-03 mylbfgs> Energy and RMS force= -1045.545252 0.7873007660E-02 after 8 steps, step: 0.67077E-03 mylbfgs> Energy and RMS force= -1045.545376 0.1122803663E-01 after 9 steps, step: 0.19413E-02 mylbfgs> Energy and RMS force= -1045.545360 0.2392813892E-01 after 10 steps, step: 0.34894E-02 mylbfgs> Energy and RMS force= -1045.545548 0.6639862572E-02 after 11 steps, step: 0.67297E-03 mylbfgs> Energy and RMS force= -1045.545593 0.5069644333E-02 after 12 steps, step: 0.31035E-03 mylbfgs> Energy and RMS force= -1045.545655 0.8083450150E-02 after 13 steps, step: 0.10998E-02 mylbfgs> Energy and RMS force= -1045.545707 0.1268121382E-01 after 14 steps, step: 0.17387E-02 mylbfgs> Energy and RMS force= -1045.545766 0.7141290898E-02 after 15 steps, step: 0.79649E-03 mylbfgs> Energy and RMS force= -1045.545834 0.5823207716E-02 after 16 steps, step: 0.14808E-02 mylbfgs> Energy and RMS force= -1045.545876 0.6662010502E-02 after 17 steps, step: 0.88528E-03 mylbfgs> Energy and RMS force= -1045.545941 0.1679520759E-01 after 18 steps, step: 0.28295E-02 mylbfgs> Energy and RMS force= -1045.546029 0.7413317846E-02 after 19 steps, step: 0.14193E-02 mylbfgs> Energy and RMS force= -1045.546072 0.5871312398E-02 after 20 steps, step: 0.31440E-03 mylbfgs> Energy and RMS force= -1045.546143 0.8379279034E-02 after 21 steps, step: 0.12146E-02 mylbfgs> Energy and RMS force= -1045.546190 0.1415492706E-01 after 22 steps, step: 0.21626E-02 mylbfgs> Energy and RMS force= -1045.546247 0.7695675200E-02 after 23 steps, step: 0.80088E-03 mylbfgs> Energy and RMS force= -1045.546299 0.4341960806E-02 after 24 steps, step: 0.16314E-02 mylbfgs> Energy and RMS force= -1045.546318 0.4290717452E-02 after 25 steps, step: 0.65045E-03 mylbfgs> Energy and RMS force= -1045.546355 0.9590168600E-02 after 26 steps, step: 0.16354E-02 mylbfgs> Energy and RMS force= -1045.546390 0.4484289257E-02 after 27 steps, step: 0.10643E-02 mylbfgs> Energy and RMS force= -1045.546409 0.3924675293E-02 after 28 steps, step: 0.23397E-03 mylbfgs> Energy and RMS force= -1045.546450 0.6555075354E-02 after 29 steps, step: 0.97779E-03 mylbfgs> Energy and RMS force= -1045.546459 0.1180979610E-01 after 30 steps, step: 0.16234E-02 mylbfgs> Energy and RMS force= -1045.546492 0.4600229719E-02 after 31 steps, step: 0.18671E-03 mylbfgs> Energy and RMS force= -1045.546509 0.3384124577E-02 after 32 steps, step: 0.55476E-03 mylbfgs> Energy and RMS force= -1045.546530 0.4844539899E-02 after 33 steps, step: 0.10452E-02 mylbfgs> Energy and RMS force= -1045.546567 0.6306794869E-02 after 34 steps, step: 0.15166E-02 mylbfgs> Energy and RMS force= -1045.546565 0.1936797284E-01 after 35 steps, step: 0.40124E-02 mylbfgs> Energy and RMS force= -1045.546647 0.5635370138E-02 after 36 steps, step: 0.48609E-03 mylbfgs> Energy and RMS force= -1045.546671 0.4457279625E-02 after 37 steps, step: 0.32853E-03 mylbfgs> Energy and RMS force= -1045.546708 0.5813892388E-02 after 38 steps, step: 0.92892E-03 mylbfgs> Energy and RMS force= -1045.546759 0.6508121023E-02 after 39 steps, step: 0.18541E-02 mylbfgs> Energy and RMS force= -1045.546839 0.1359776662E-01 after 40 steps, step: 0.45117E-02 mylbfgs> Energy and RMS force= -1045.546918 0.6888773452E-02 after 41 steps, step: 0.48322E-02 mylbfgs> Energy and RMS force= -1045.546964 0.4806527799E-02 after 42 steps, step: 0.49424E-03 mylbfgs> Energy and RMS force= -1045.547030 0.6978772416E-02 after 43 steps, step: 0.18121E-02 mylbfgs> Energy and RMS force= -1045.547061 0.1412028319E-01 after 44 steps, step: 0.28121E-02 mylbfgs> Energy and RMS force= -1045.547116 0.7025629756E-02 after 45 steps, step: 0.91720E-03 mylbfgs> Energy and RMS force= -1045.547166 0.4359784773E-02 after 46 steps, step: 0.22651E-02 mylbfgs> Energy and RMS force= -1045.547190 0.4832585102E-02 after 47 steps, step: 0.16201E-02 mylbfgs> Energy and RMS force= -1045.547240 0.8252472188E-02 after 48 steps, step: 0.30596E-02 mylbfgs> Energy and RMS force= -1045.547287 0.6589956761E-02 after 49 steps, step: 0.42210E-02 mylbfgs> Energy and RMS force= -1045.547321 0.3764640477E-02 after 50 steps, step: 0.46317E-03 mylbfgs> Energy and RMS force= -1045.547351 0.3949976378E-02 after 51 steps, step: 0.60767E-03 mylbfgs> Energy and RMS force= -1045.547373 0.6620059703E-02 after 52 steps, step: 0.96981E-03 mylbfgs> Energy and RMS force= -1045.547408 0.4827526272E-02 after 53 steps, step: 0.17666E-02 mylbfgs> Energy and RMS force= -1045.547458 0.5671241711E-02 after 54 steps, step: 0.31274E-02 mylbfgs> Energy and RMS force= -1045.547498 0.1083838918E-01 after 55 steps, step: 0.52467E-02 mylbfgs> Energy and RMS force= -1045.547548 0.5952329209E-02 after 56 steps, step: 0.60852E-03 mylbfgs> Energy and RMS force= -1045.547591 0.5625166954E-02 after 57 steps, step: 0.74813E-03 mylbfgs> Energy and RMS force= -1045.547642 0.6969046525E-02 after 58 steps, step: 0.17897E-02 mylbfgs> Energy and RMS force= -1045.547713 0.1441888450E-01 after 59 steps, step: 0.50421E-02 mylbfgs> Energy and RMS force= -1045.547809 0.9018190098E-02 after 60 steps, step: 0.43996E-02 mylbfgs> Energy and RMS force= -1045.547898 0.7487567668E-02 after 61 steps, step: 0.46509E-02 mylbfgs> Energy and RMS force= -1045.547985 0.9620855765E-02 after 62 steps, step: 0.59285E-02 mylbfgs> Energy and RMS force= -1045.548040 0.1256296525E-01 after 63 steps, step: 0.61494E-02 mylbfgs> Energy and RMS force= -1045.548103 0.7399972800E-02 after 64 steps, step: 0.55624E-03 mylbfgs> Energy and RMS force= -1045.548189 0.7415975248E-02 after 65 steps, step: 0.21563E-02 mylbfgs> Energy and RMS force= -1045.548255 0.8488898694E-02 after 66 steps, step: 0.31956E-02 mylbfgs> Energy and RMS force= -1045.548370 0.2017888414E-01 after 67 steps, step: 0.10329E-01 mylbfgs> Energy and RMS force= -1045.548534 0.1013939389E-01 after 68 steps, step: 0.85769E-02 mylbfgs> Energy and RMS force= -1045.548662 0.9567071206E-02 after 69 steps, step: 0.57962E-02 mylbfgs> Energy and RMS force= -1045.548888 0.1425219920E-01 after 70 steps, step: 0.12376E-01 mylbfgs> Energy and RMS force= -1045.549089 0.2717826877E-01 after 71 steps, step: 0.19563E-01 mylbfgs> Energy and RMS force= -1045.549397 0.1763214575E-01 after 72 steps, step: 0.11321E-01 mylbfgs> Energy and RMS force= -1045.549897 0.1531778321E-01 after 73 steps, step: 0.25467E-01 mylbfgs> Energy and RMS force= -1045.550270 0.2011078357E-01 after 74 steps, step: 0.24008E-01 mylbfgs> Energy and RMS force= -1045.550851 0.3959588772E-01 after 75 steps, step: 0.64254E-01 mylbfgs> Energy and RMS force= -1045.551741 0.2747858277E-01 after 76 steps, step: 0.45525E-01 mylbfgs> Energy and RMS force= -1045.553391 0.3890224836E-01 after 77 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.555060 0.5333669315E-01 after 78 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.557099 0.6641337474E-01 after 79 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.559675 0.7968466695E-01 after 80 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.562867 0.9243471432E-01 after 81 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.567059 0.1014407961 after 82 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.571694 0.1100587716 after 83 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.579424 0.1198233887 after 84 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.584042 0.1240346835 after 85 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.592636 0.1173029196 after 86 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.607439 0.1052059364 after 87 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.627859 0.1306230517 after 88 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.649772 0.1188507976 after 89 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.664693 0.1391297231 after 90 steps, step: 0.75720E-01 mylbfgs> Energy and RMS force= -1045.677158 0.1313565917 after 91 steps, step: 0.78337E-01 mylbfgs> Energy and RMS force= -1045.689830 0.1341605720 after 92 steps, step: 0.51957E-01 mylbfgs> Energy and RMS force= -1045.703289 0.1257196268 after 93 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.714632 0.1279960768 after 94 steps, step: 0.25014E-01 mylbfgs> Energy and RMS force= -1045.725468 0.8390730505E-01 after 95 steps, step: 0.15796E-01 mylbfgs> Energy and RMS force= -1045.736673 0.8253925920E-01 after 96 steps, step: 0.35793E-01 mylbfgs> Energy and RMS force= -1045.748788 0.1357254366 after 97 steps, step: 0.34953E-01 mylbfgs> Energy and RMS force= -1045.762283 0.1352674702 after 98 steps, step: 0.44660E-01 mylbfgs> Energy and RMS force= -1045.775809 0.1018244044 after 99 steps, step: 0.20499E-01 mylbfgs> Energy and RMS force= -1045.790447 0.1057606721 after 100 steps, step: 0.35072E-01 mylbfgs> Energy and RMS force= -1045.800174 0.1237897340 after 101 steps, step: 0.45589E-01 mylbfgs> Energy and RMS force= -1045.812536 0.1115397150 after 102 steps, step: 0.43939E-01 mylbfgs> Energy and RMS force= -1045.823305 0.1603034762 after 103 steps, step: 0.10000 mylbfgs> Energy and RMS force= -1045.836087 0.9319869333E-01 after 104 steps, step: 0.40381E-01 mylbfgs> Energy and RMS force= -1045.843784 0.8921896640E-01 after 105 steps, step: 0.38313E-01 mylbfgs> Energy and RMS force= -1045.856037 0.1060775061 after 106 steps, step: 0.76407E-01 mylbfgs> Energy and RMS force= -1045.866204 0.1616092363 after 107 steps, step: 0.34448E-01 mylbfgs> Energy and RMS force= -1045.878209 0.8579537039E-01 after 108 steps, step: 0.37394E-01 mylbfgs> Energy and RMS force= -1045.885868 0.7274115950E-01 after 109 steps, step: 0.45153E-01 mylbfgs> Energy and RMS force= -1045.893179 0.1051008421 after 110 steps, step: 0.17172E-01 mylbfgs> Energy and RMS force= -1045.903164 0.8396283125E-01 after 111 steps, step: 0.29229E-01 mylbfgs> Energy and RMS force= -1045.912857 0.7825588790E-01 after 112 steps, step: 0.22906E-01 mylbfgs> Energy and RMS force= -1045.922386 0.1109218116 after 113 steps, step: 0.33718E-01 mylbfgs> Energy and RMS force= -1045.929917 0.8862575169E-01 after 114 steps, step: 0.12599E-01 mylbfgs> Energy and RMS force= -1045.936462 0.7063973496E-01 after 115 steps, step: 0.17306E-01 mylbfgs> Energy and RMS force= -1045.944703 0.8912938909E-01 after 116 steps, step: 0.38758E-01 mylbfgs> Energy and RMS force= -1045.950518 0.1048622352 after 117 steps, step: 0.29573E-01 mylbfgs> Energy and RMS force= -1045.956039 0.7267748588E-01 after 118 steps, step: 0.10976E-01 mylbfgs> Energy and RMS force= -1045.964046 0.6645957550E-01 after 119 steps, step: 0.32147E-01 mylbfgs> Energy and RMS force= -1045.968918 0.8353404502E-01 after 120 steps, step: 0.15766E-01 mylbfgs> Energy and RMS force= -1045.976525 0.7862418962E-01 after 121 steps, step: 0.40495E-01 mylbfgs> Energy and RMS force= -1045.982464 0.1756400038 after 122 steps, step: 0.77532E-01 mylbfgs> Energy and RMS force= -1045.992043 0.6672844341E-01 after 123 steps, step: 0.16262E-01 mylbfgs> Energy and RMS force= -1045.995560 0.5306573960E-01 after 124 steps, step: 0.53732E-02 mylbfgs> Energy and RMS force= -1046.000841 0.6436622385E-01 after 125 steps, step: 0.13410E-01 mylbfgs> Energy and RMS force= -1046.003530 0.1499276340 after 126 steps, step: 0.39682E-01 mylbfgs> Energy and RMS force= -1046.009693 0.6564621869E-01 after 127 steps, step: 0.10171E-01 mylbfgs> Energy and RMS force= -1046.014146 0.5029247842E-01 after 128 steps, step: 0.12934E-01 mylbfgs> Energy and RMS force= -1046.018581 0.6443572591E-01 after 129 steps, step: 0.16247E-01 mylbfgs> Energy and RMS force= -1046.026321 0.9335791294E-01 after 130 steps, step: 0.32221E-01 mylbfgs> Energy and RMS force= -1046.030268 0.1503867262 after 131 steps, step: 0.48037E-01 mylbfgs> Energy and RMS force= -1046.038252 0.5403308931E-01 after 132 steps, step: 0.12481E-01 mylbfgs> Energy and RMS force= -1046.041729 0.5627083538E-01 after 133 steps, step: 0.23026E-01 mylbfgs> Energy and RMS force= -1046.047083 0.7831212460E-01 after 134 steps, step: 0.12091E-01 mylbfgs> Energy and RMS force= -1046.054101 0.9979769579E-01 after 135 steps, step: 0.66614E-01 mylbfgs> Energy and RMS force= -1046.059621 0.7837885600E-01 after 136 steps, step: 0.28526E-01 mylbfgs> Energy and RMS force= -1046.063273 0.4541006612E-01 after 137 steps, step: 0.20638E-01 mylbfgs> Energy and RMS force= -1046.066233 0.5018192099E-01 after 138 steps, step: 0.16698E-01 mylbfgs> Energy and RMS force= -1046.069582 0.6284550068E-01 after 139 steps, step: 0.19754E-01 mylbfgs> Energy and RMS force= -1046.073504 0.6462969891E-01 after 140 steps, step: 0.19641E-01 mylbfgs> Energy and RMS force= -1046.076698 0.4803441816E-01 after 141 steps, step: 0.19908E-01 mylbfgs> Energy and RMS force= -1046.079660 0.4858822064E-01 after 142 steps, step: 0.12872E-01 mylbfgs> Energy and RMS force= -1046.083097 0.5973750328E-01 after 143 steps, step: 0.17524E-01 mylbfgs> Energy and RMS force= -1046.085118 0.8296091136E-01 after 144 steps, step: 0.24162E-01 mylbfgs> Energy and RMS force= -1046.087540 0.3718196608E-01 after 145 steps, step: 0.41515E-02 mylbfgs> Energy and RMS force= -1046.089064 0.3698675463E-01 after 146 steps, step: 0.62466E-02 mylbfgs> Energy and RMS force= -1046.091231 0.4836941158E-01 after 147 steps, step: 0.93613E-02 mylbfgs> Energy and RMS force= -1046.094087 0.8777371486E-01 after 148 steps, step: 0.30431E-01 mylbfgs> Energy and RMS force= -1046.097253 0.4553313042E-01 after 149 steps, step: 0.13622E-01 mylbfgs> Energy and RMS force= -1046.099122 0.3378851390E-01 after 150 steps, step: 0.78409E-02 mylbfgs> Energy and RMS force= -1046.101206 0.4325467929E-01 after 151 steps, step: 0.14802E-01 mylbfgs> Energy and RMS force= -1046.102612 0.6771589382E-01 after 152 steps, step: 0.12153E-01 mylbfgs> Energy and RMS force= -1046.104326 0.3877901795E-01 after 153 steps, step: 0.71728E-02 mylbfgs> Energy and RMS force= -1046.106069 0.3117303802E-01 after 154 steps, step: 0.10329E-01 mylbfgs> Energy and RMS force= -1046.107248 0.3590978114E-01 after 155 steps, step: 0.62312E-02 mylbfgs> Energy and RMS force= -1046.109392 0.6344129301E-01 after 156 steps, step: 0.20057E-01 mylbfgs> Energy and RMS force= -1046.111341 0.4150876145E-01 after 157 steps, step: 0.11341E-01 mylbfgs> Energy and RMS force= -1046.112557 0.2967673640E-01 after 158 steps, step: 0.28001E-02 mylbfgs> Energy and RMS force= -1046.114275 0.3893555095E-01 after 159 steps, step: 0.10325E-01 mylbfgs> Energy and RMS force= -1046.115616 0.5276457925E-01 after 160 steps, step: 0.10577E-01 mylbfgs> Energy and RMS force= -1046.117357 0.4098577724E-01 after 161 steps, step: 0.10559E-01 mylbfgs> Energy and RMS force= -1046.119331 0.5119066449E-01 after 162 steps, step: 0.26143E-01 mylbfgs> Energy and RMS force= -1046.120580 0.3507445867E-01 after 163 steps, step: 0.71063E-02 mylbfgs> Energy and RMS force= -1046.121377 0.2979767098E-01 after 164 steps, step: 0.22472E-02 mylbfgs> Energy and RMS force= -1046.123502 0.4690320202E-01 after 165 steps, step: 0.16396E-01 mylbfgs> Energy and RMS force= -1046.124293 0.6985437493E-01 after 166 steps, step: 0.16253E-01 mylbfgs> Energy and RMS force= -1046.125557 0.3409451394E-01 after 167 steps, step: 0.29850E-02 mylbfgs> Energy and RMS force= -1046.126800 0.2453107121E-01 after 168 steps, step: 0.99469E-02 mylbfgs> Energy and RMS force= -1046.128080 0.3282362887E-01 after 169 steps, step: 0.12440E-01 mylbfgs> Energy and RMS force= -1046.129925 0.3562565592E-01 after 170 steps, step: 0.21272E-01 energy increase: -1046.12992541327 to -1046.12783168348 decreasing step to 0.31642557E-02 mylbfgs> Energy and RMS force= -1046.130418 0.3404349705E-01 after 171 steps, step: 0.31643E-02 mylbfgs> Energy and RMS force= -1046.132803 0.2984089439E-01 after 172 steps, step: 0.25614E-01 mylbfgs> Energy and RMS force= -1046.134268 0.5965427429E-01 after 173 steps, step: 0.22266E-01 mylbfgs> Energy and RMS force= -1046.136451 0.3594654465E-01 after 174 steps, step: 0.12127E-01 mylbfgs> Energy and RMS force= -1046.138364 0.3195679623E-01 after 175 steps, step: 0.11245E-01 mylbfgs> Energy and RMS force= -1046.139403 0.4735555336E-01 after 176 steps, step: 0.10071E-01 mylbfgs> Energy and RMS force= -1046.140636 0.3246117911E-01 after 177 steps, step: 0.49630E-02 mylbfgs> Energy and RMS force= -1046.143009 0.3250859912E-01 after 178 steps, step: 0.22257E-01 mylbfgs> Energy and RMS force= -1046.144207 0.4600611296E-01 after 179 steps, step: 0.13553E-01 mylbfgs> Energy and RMS force= -1046.145846 0.3178984500E-01 after 180 steps, step: 0.20736E-01 mylbfgs> Energy and RMS force= -1046.147264 0.3913232999E-01 after 181 steps, step: 0.24451E-01 mylbfgs> Energy and RMS force= -1046.148387 0.3513564280E-01 after 182 steps, step: 0.13091E-01 mylbfgs> Energy and RMS force= -1046.149247 0.2773863463E-01 after 183 steps, step: 0.22325E-02 mylbfgs> Energy and RMS force= -1046.150902 0.3050952095E-01 after 184 steps, step: 0.10678E-01 mylbfgs> Energy and RMS force= -1046.152029 0.4932007527E-01 after 185 steps, step: 0.19976E-01 mylbfgs> Energy and RMS force= -1046.153269 0.3404089622E-01 after 186 steps, step: 0.11301E-01 mylbfgs> Energy and RMS force= -1046.154645 0.2831540909E-01 after 187 steps, step: 0.20522E-01 mylbfgs> Energy and RMS force= -1046.155458 0.3633327856E-01 after 188 steps, step: 0.11253E-01 mylbfgs> Energy and RMS force= -1046.156455 0.3341965247E-01 after 189 steps, step: 0.55770E-02 mylbfgs> Energy and RMS force= -1046.158205 0.5336649157E-01 after 190 steps, step: 0.19584E-01 mylbfgs> Energy and RMS force= -1046.159592 0.3887297981E-01 after 191 steps, step: 0.16423E-01 mylbfgs> Energy and RMS force= -1046.160509 0.2871488461E-01 after 192 steps, step: 0.25573E-02 mylbfgs> Energy and RMS force= -1046.162167 0.3174702674E-01 after 193 steps, step: 0.25830E-01 mylbfgs> Energy and RMS force= -1046.162605 0.6106135220E-01 after 194 steps, step: 0.21511E-01 mylbfgs> Energy and RMS force= -1046.163502 0.2985860208E-01 after 195 steps, step: 0.31028E-02 mylbfgs> Energy and RMS force= -1046.164356 0.2298607478E-01 after 196 steps, step: 0.84637E-02 mylbfgs> Energy and RMS force= -1046.165162 0.3119753822E-01 after 197 steps, step: 0.90364E-02 mylbfgs> Energy and RMS force= -1046.166492 0.3446813299E-01 after 198 steps, step: 0.18960E-01 energy increase: -1046.16649217872 to -1046.16506323566 decreasing step to 0.23286602E-02 mylbfgs> Energy and RMS force= -1046.166820 0.3140592080E-01 after 199 steps, step: 0.23287E-02 mylbfgs> Energy and RMS force= -1046.168197 0.2202066566E-01 after 200 steps, step: 0.19431E-01 mylbfgs> Energy and RMS force= -1046.169129 0.2226412660E-01 after 201 steps, step: 0.11985E-01 mylbfgs> Energy and RMS force= -1046.170031 0.5657346089E-01 after 202 steps, step: 0.30175E-01 mylbfgs> Energy and RMS force= -1046.171119 0.2856127107E-01 after 203 steps, step: 0.33791E-02 mylbfgs> Energy and RMS force= -1046.171559 0.2150643379E-01 after 204 steps, step: 0.21492E-02 mylbfgs> Energy and RMS force= -1046.172493 0.2348045606E-01 after 205 steps, step: 0.79010E-02 mylbfgs> Energy and RMS force= -1046.173458 0.3832428467E-01 after 206 steps, step: 0.19508E-01 mylbfgs> Energy and RMS force= -1046.174550 0.3075880575E-01 after 207 steps, step: 0.22429E-01 mylbfgs> Energy and RMS force= -1046.175628 0.2628938334E-01 after 208 steps, step: 0.17698E-01 mylbfgs> Energy and RMS force= -1046.176787 0.3056479910E-01 after 209 steps, step: 0.17936E-01 mylbfgs> Energy and RMS force= -1046.177764 0.3954794949E-01 after 210 steps, step: 0.10034E-01 mylbfgs> Energy and RMS force= -1046.178810 0.2829870578E-01 after 211 steps, step: 0.70723E-02 mylbfgs> Energy and RMS force= -1046.179783 0.2456968207E-01 after 212 steps, step: 0.71309E-02 mylbfgs> Energy and RMS force= -1046.180708 0.3211005676E-01 after 213 steps, step: 0.10099E-01 mylbfgs> Energy and RMS force= -1046.181770 0.3253036021E-01 after 214 steps, step: 0.16313E-01 mylbfgs> Energy and RMS force= -1046.182829 0.3222559098E-01 after 215 steps, step: 0.19902E-01 mylbfgs> Energy and RMS force= -1046.183737 0.2674701111E-01 after 216 steps, step: 0.13721E-01 mylbfgs> Energy and RMS force= -1046.184514 0.2764058381E-01 after 217 steps, step: 0.83596E-02 mylbfgs> Energy and RMS force= -1046.185362 0.3204729830E-01 after 218 steps, step: 0.94604E-02 mylbfgs> Energy and RMS force= -1046.186089 0.2854495453E-01 after 219 steps, step: 0.94903E-02 mylbfgs> Energy and RMS force= -1046.186684 0.2191059345E-01 after 220 steps, step: 0.74172E-02 mylbfgs> Energy and RMS force= -1046.187518 0.2651973579E-01 after 221 steps, step: 0.14399E-01 mylbfgs> Energy and RMS force= -1046.188179 0.3741706741E-01 after 222 steps, step: 0.15718E-01 mylbfgs> Energy and RMS force= -1046.188948 0.2462745166E-01 after 223 steps, step: 0.14850E-01 mylbfgs> Energy and RMS force= -1046.189639 0.2248608036E-01 after 224 steps, step: 0.12012E-01 mylbfgs> Energy and RMS force= -1046.190254 0.2914571653E-01 after 225 steps, step: 0.92439E-02 mylbfgs> Energy and RMS force= -1046.191066 0.2980974353E-01 after 226 steps, step: 0.11456E-01 mylbfgs> Energy and RMS force= -1046.192371 0.4192124829E-01 after 227 steps, step: 0.29086E-01 mylbfgs> Energy and RMS force= -1046.193492 0.3196613911E-01 after 228 steps, step: 0.21936E-01 mylbfgs> Energy and RMS force= -1046.194248 0.2415369764E-01 after 229 steps, step: 0.46865E-02 mylbfgs> Energy and RMS force= -1046.195190 0.2701061652E-01 after 230 steps, step: 0.10181E-01 mylbfgs> Energy and RMS force= -1046.195847 0.4336942092E-01 after 231 steps, step: 0.12189E-01 mylbfgs> Energy and RMS force= -1046.196667 0.2877069725E-01 after 232 steps, step: 0.73218E-02 mylbfgs> Energy and RMS force= -1046.197903 0.2624754942E-01 after 233 steps, step: 0.18326E-01 mylbfgs> Energy and RMS force= -1046.198606 0.2980458914E-01 after 234 steps, step: 0.11723E-01 mylbfgs> Energy and RMS force= -1046.199876 0.2897581430E-01 after 235 steps, step: 0.26433E-01 mylbfgs> Energy and RMS force= -1046.200841 0.4007838220E-01 after 236 steps, step: 0.20777E-01 mylbfgs> Energy and RMS force= -1046.201842 0.2833543614E-01 after 237 steps, step: 0.11536E-01 mylbfgs> Energy and RMS force= -1046.202933 0.2725307171E-01 after 238 steps, step: 0.12813E-01 mylbfgs> Energy and RMS force= -1046.203766 0.3765849518E-01 after 239 steps, step: 0.14953E-01 mylbfgs> Energy and RMS force= -1046.204756 0.2742456410E-01 after 240 steps, step: 0.16913E-01 mylbfgs> Energy and RMS force= -1046.205807 0.2716390545E-01 after 241 steps, step: 0.19849E-01 mylbfgs> Energy and RMS force= -1046.206637 0.3224285176E-01 after 242 steps, step: 0.16073E-01 mylbfgs> Energy and RMS force= -1046.207457 0.2403211266E-01 after 243 steps, step: 0.11013E-01 mylbfgs> Energy and RMS force= -1046.208453 0.2657612533E-01 after 244 steps, step: 0.13805E-01 mylbfgs> Energy and RMS force= -1046.209079 0.3509428947E-01 after 245 steps, step: 0.11682E-01 mylbfgs> Energy and RMS force= -1046.209725 0.2473849108E-01 after 246 steps, step: 0.77226E-02 mylbfgs> Energy and RMS force= -1046.210736 0.2424492508E-01 after 247 steps, step: 0.15017E-01 mylbfgs> Energy and RMS force= -1046.211329 0.3534971178E-01 after 248 steps, step: 0.11929E-01 mylbfgs> Energy and RMS force= -1046.212070 0.2690347101E-01 after 249 steps, step: 0.11364E-01 mylbfgs> Energy and RMS force= -1046.213151 0.2372689522E-01 after 250 steps, step: 0.15263E-01 mylbfgs> Energy and RMS force= -1046.213759 0.3548560917E-01 after 251 steps, step: 0.13194E-01 mylbfgs> Energy and RMS force= -1046.214416 0.2460693424E-01 after 252 steps, step: 0.70600E-02 mylbfgs> Energy and RMS force= -1046.215443 0.2321449536E-01 after 253 steps, step: 0.12012E-01 mylbfgs> Energy and RMS force= -1046.216235 0.2936786519E-01 after 254 steps, step: 0.15521E-01 mylbfgs> Energy and RMS force= -1046.217350 0.3120711773E-01 after 255 steps, step: 0.30444E-01 mylbfgs> Energy and RMS force= -1046.218353 0.2543439335E-01 after 256 steps, step: 0.14165E-01 mylbfgs> Energy and RMS force= -1046.219430 0.2576317480E-01 after 257 steps, step: 0.16372E-01 mylbfgs> Energy and RMS force= -1046.220299 0.3528652897E-01 after 258 steps, step: 0.14366E-01 mylbfgs> Energy and RMS force= -1046.221136 0.2488493323E-01 after 259 steps, step: 0.80678E-02 mylbfgs> Energy and RMS force= -1046.221923 0.2161485664E-01 after 260 steps, step: 0.12573E-01 mylbfgs> Energy and RMS force= -1046.222688 0.2596601317E-01 after 261 steps, step: 0.15423E-01 mylbfgs> Energy and RMS force= -1046.223389 0.3473340201E-01 after 262 steps, step: 0.18681E-01 mylbfgs> Energy and RMS force= -1046.224108 0.2122291271E-01 after 263 steps, step: 0.10588E-01 mylbfgs> Energy and RMS force= -1046.224827 0.2119558896E-01 after 264 steps, step: 0.10548E-01 mylbfgs> Energy and RMS force= -1046.225462 0.2722286340E-01 after 265 steps, step: 0.90981E-02 mylbfgs> Energy and RMS force= -1046.226410 0.2918626986E-01 after 266 steps, step: 0.18724E-01 mylbfgs> Energy and RMS force= -1046.227267 0.2344616725E-01 after 267 steps, step: 0.13346E-01 mylbfgs> Energy and RMS force= -1046.228062 0.2295922879E-01 after 268 steps, step: 0.11677E-01 mylbfgs> Energy and RMS force= -1046.228684 0.2719968192E-01 after 269 steps, step: 0.11031E-01 mylbfgs> Energy and RMS force= -1046.229351 0.2222024922E-01 after 270 steps, step: 0.12473E-01 mylbfgs> Energy and RMS force= -1046.230140 0.2104246063E-01 after 271 steps, step: 0.15502E-01 mylbfgs> Energy and RMS force= -1046.230793 0.2520860823E-01 after 272 steps, step: 0.14072E-01 mylbfgs> Energy and RMS force= -1046.231429 0.2163951229E-01 after 273 steps, step: 0.15100E-01 mylbfgs> Energy and RMS force= -1046.232013 0.2125959874E-01 after 274 steps, step: 0.11582E-01 mylbfgs> Energy and RMS force= -1046.232534 0.2078817294E-01 after 275 steps, step: 0.76375E-02 mylbfgs> Energy and RMS force= -1046.233062 0.1967986260E-01 after 276 steps, step: 0.63317E-02 mylbfgs> Energy and RMS force= -1046.233881 0.2580120792E-01 after 277 steps, step: 0.16062E-01 mylbfgs> Energy and RMS force= -1046.234478 0.3190528314E-01 after 278 steps, step: 0.16431E-01 mylbfgs> Energy and RMS force= -1046.235043 0.1970470989E-01 after 279 steps, step: 0.37763E-02 mylbfgs> Energy and RMS force= -1046.235729 0.1933120483E-01 after 280 steps, step: 0.12395E-01 mylbfgs> Energy and RMS force= -1046.236310 0.2412079688E-01 after 281 steps, step: 0.12129E-01 mylbfgs> Energy and RMS force= -1046.237073 0.3151265097E-01 after 282 steps, step: 0.25514E-01 mylbfgs> Energy and RMS force= -1046.237720 0.1943107096E-01 after 283 steps, step: 0.13124E-01 mylbfgs> Energy and RMS force= -1046.238171 0.1853332762E-01 after 284 steps, step: 0.42151E-02 mylbfgs> Energy and RMS force= -1046.238733 0.2320447991E-01 after 285 steps, step: 0.87876E-02 mylbfgs> Energy and RMS force= -1046.239251 0.3287138648E-01 after 286 steps, step: 0.17939E-01 mylbfgs> Energy and RMS force= -1046.239825 0.1953373160E-01 after 287 steps, step: 0.58600E-02 mylbfgs> Energy and RMS force= -1046.240546 0.2039248050E-01 after 288 steps, step: 0.15178E-01 mylbfgs> Energy and RMS force= -1046.241138 0.2286728725E-01 after 289 steps, step: 0.11217E-01 mylbfgs> Energy and RMS force= -1046.241660 0.5489354534E-01 after 290 steps, step: 0.36068E-01 mylbfgs> Energy and RMS force= -1046.242718 0.1929060549E-01 after 291 steps, step: 0.84360E-02 mylbfgs> Energy and RMS force= -1046.243096 0.1578612207E-01 after 292 steps, step: 0.14899E-02 mylbfgs> Energy and RMS force= -1046.243698 0.2227752255E-01 after 293 steps, step: 0.10292E-01 mylbfgs> Energy and RMS force= -1046.244407 0.3909240635E-01 after 294 steps, step: 0.19440E-01 mylbfgs> Energy and RMS force= -1046.245315 0.2659619566E-01 after 295 steps, step: 0.18378E-01 mylbfgs> Energy and RMS force= -1046.246285 0.1945840476E-01 after 296 steps, step: 0.25718E-01 mylbfgs> Energy and RMS force= -1046.246843 0.3117715559E-01 after 297 steps, step: 0.17942E-01 mylbfgs> Energy and RMS force= -1046.247407 0.2177002691E-01 after 298 steps, step: 0.72562E-02 mylbfgs> Energy and RMS force= -1046.248090 0.1965374039E-01 after 299 steps, step: 0.79577E-02 mylbfgs> Energy and RMS force= -1046.248723 0.2529302321E-01 after 300 steps, step: 0.10611E-01 mylbfgs> Energy and RMS force= -1046.249306 0.2611839056E-01 after 301 steps, step: 0.17757E-01 mylbfgs> Energy and RMS force= -1046.249833 0.1855197106E-01 after 302 steps, step: 0.92655E-02 mylbfgs> Energy and RMS force= -1046.250630 0.2003856764E-01 after 303 steps, step: 0.20571E-01 mylbfgs> Energy and RMS force= -1046.251182 0.2741245017E-01 after 304 steps, step: 0.16668E-01 mylbfgs> Energy and RMS force= -1046.251935 0.2233227308E-01 after 305 steps, step: 0.20086E-01 mylbfgs> Energy and RMS force= -1046.252679 0.3545430623E-01 after 306 steps, step: 0.26821E-01 mylbfgs> Energy and RMS force= -1046.253368 0.2211546425E-01 after 307 steps, step: 0.85388E-02 mylbfgs> Energy and RMS force= -1046.253811 0.1944322129E-01 after 308 steps, step: 0.33363E-02 mylbfgs> Energy and RMS force= -1046.254673 0.2362332041E-01 after 309 steps, step: 0.11387E-01 mylbfgs> Energy and RMS force= -1046.255196 0.4065063764E-01 after 310 steps, step: 0.22558E-01 mylbfgs> Energy and RMS force= -1046.255867 0.2106647924E-01 after 311 steps, step: 0.92726E-02 mylbfgs> Energy and RMS force= -1046.256495 0.1670189419E-01 after 312 steps, step: 0.17560E-01 mylbfgs> Energy and RMS force= -1046.256963 0.1948886063E-01 after 313 steps, step: 0.13625E-01 mylbfgs> Energy and RMS force= -1046.257438 0.5123794996E-01 after 314 steps, step: 0.29432E-01 mylbfgs> Energy and RMS force= -1046.258333 0.1924705300E-01 after 315 steps, step: 0.86650E-02 mylbfgs> Energy and RMS force= -1046.258744 0.1590884599E-01 after 316 steps, step: 0.17984E-02 mylbfgs> Energy and RMS force= -1046.259304 0.1904858266E-01 after 317 steps, step: 0.68803E-02 mylbfgs> Energy and RMS force= -1046.260088 0.2389299915E-01 after 318 steps, step: 0.18791E-01 mylbfgs> Energy and RMS force= -1046.260526 0.4800288721E-01 after 319 steps, step: 0.38602E-01 mylbfgs> Energy and RMS force= -1046.261530 0.1754406049E-01 after 320 steps, step: 0.67532E-02 mylbfgs> Energy and RMS force= -1046.261931 0.1694837645E-01 after 321 steps, step: 0.57818E-02 mylbfgs> Energy and RMS force= -1046.262540 0.2351132774E-01 after 322 steps, step: 0.12673E-01 mylbfgs> Energy and RMS force= -1046.262999 0.4664522554E-01 after 323 steps, step: 0.27813E-01 mylbfgs> Energy and RMS force= -1046.263758 0.2025255353E-01 after 324 steps, step: 0.67511E-02 mylbfgs> Energy and RMS force= -1046.264264 0.1781300345E-01 after 325 steps, step: 0.75315E-02 mylbfgs> Energy and RMS force= -1046.264743 0.2098442531E-01 after 326 steps, step: 0.12114E-01 mylbfgs> Energy and RMS force= -1046.265690 0.2334426237E-01 after 327 steps, step: 0.20856E-01 energy increase: -1046.26568966196 to -1046.26516838240 decreasing step to 0.48364076E-02 mylbfgs> Energy and RMS force= -1046.265902 0.2209778443E-01 after 328 steps, step: 0.48364E-02 mylbfgs> Energy and RMS force= -1046.267024 0.1878043234E-01 after 329 steps, step: 0.31872E-01 mylbfgs> Energy and RMS force= -1046.267892 0.1919579559E-01 after 330 steps, step: 0.20805E-01 mylbfgs> Energy and RMS force= -1046.268413 0.4259987841E-01 after 331 steps, step: 0.36058E-01 mylbfgs> Energy and RMS force= -1046.269188 0.1476119584E-01 after 332 steps, step: 0.10053E-01 mylbfgs> Energy and RMS force= -1046.269390 0.1310012455E-01 after 333 steps, step: 0.38270E-02 mylbfgs> Energy and RMS force= -1046.269995 0.1861013907E-01 after 334 steps, step: 0.47567E-02 mylbfgs> Energy and RMS force= -1046.270332 0.4234147260E-01 after 335 steps, step: 0.21841E-01 mylbfgs> Energy and RMS force= -1046.270995 0.1774036298E-01 after 336 steps, step: 0.12322E-01 mylbfgs> Energy and RMS force= -1046.271400 0.1427453050E-01 after 337 steps, step: 0.16338E-01 mylbfgs> Energy and RMS force= -1046.271842 0.1739174991E-01 after 338 steps, step: 0.18828E-01 mylbfgs> Energy and RMS force= -1046.272732 0.2297791756E-01 after 339 steps, step: 0.25748E-01 energy increase: -1046.27273232025 to -1046.27235358949 decreasing step to 0.48190685E-02 mylbfgs> Energy and RMS force= -1046.272933 0.2012248933E-01 after 340 steps, step: 0.48191E-02 mylbfgs> Energy and RMS force= -1046.273851 0.1567974893E-01 after 341 steps, step: 0.26390E-01 mylbfgs> Energy and RMS force= -1046.274545 0.1808246768E-01 after 342 steps, step: 0.15457E-01 mylbfgs> Energy and RMS force= -1046.275089 0.3777823326E-01 after 343 steps, step: 0.36135E-01 mylbfgs> Energy and RMS force= -1046.275800 0.1537200818E-01 after 344 steps, step: 0.92274E-02 mylbfgs> Energy and RMS force= -1046.276029 0.1352665349E-01 after 345 steps, step: 0.59991E-02 mylbfgs> Energy and RMS force= -1046.276600 0.1881457867E-01 after 346 steps, step: 0.56246E-02 mylbfgs> Energy and RMS force= -1046.276936 0.3670774009E-01 after 347 steps, step: 0.23378E-01 mylbfgs> Energy and RMS force= -1046.277473 0.1519320058E-01 after 348 steps, step: 0.75044E-02 mylbfgs> Energy and RMS force= -1046.277775 0.1219043615E-01 after 349 steps, step: 0.15486E-01 mylbfgs> Energy and RMS force= -1046.278090 0.1418075072E-01 after 350 steps, step: 0.13776E-01 mylbfgs> Energy and RMS force= -1046.278576 0.2900147277E-01 after 351 steps, step: 0.22381E-01 mylbfgs> Energy and RMS force= -1046.279077 0.1582692200E-01 after 352 steps, step: 0.16840E-01 mylbfgs> Energy and RMS force= -1046.279375 0.1198779066E-01 after 353 steps, step: 0.61767E-02 mylbfgs> Energy and RMS force= -1046.279835 0.1726764628E-01 after 354 steps, step: 0.65133E-02 mylbfgs> Energy and RMS force= -1046.280177 0.2703040563E-01 after 355 steps, step: 0.10371E-01 mylbfgs> Energy and RMS force= -1046.280596 0.1861120754E-01 after 356 steps, step: 0.90755E-02 mylbfgs> Energy and RMS force= -1046.281273 0.1534323082E-01 after 357 steps, step: 0.32618E-01 mylbfgs> Energy and RMS force= -1046.281599 0.1988148145E-01 after 358 steps, step: 0.14188E-01 mylbfgs> Energy and RMS force= -1046.282146 0.1900030092E-01 after 359 steps, step: 0.15754E-01 mylbfgs> Energy and RMS force= -1046.282405 0.5797466539E-01 after 360 steps, step: 0.34899E-01 mylbfgs> Energy and RMS force= -1046.283501 0.1698548248E-01 after 361 steps, step: 0.23194E-02 mylbfgs> Energy and RMS force= -1046.283820 0.1286010406E-01 after 362 steps, step: 0.59550E-02 mylbfgs> Energy and RMS force= -1046.284395 0.1718289933E-01 after 363 steps, step: 0.61709E-02 mylbfgs> Energy and RMS force= -1046.284936 0.3085266900E-01 after 364 steps, step: 0.21480E-01 mylbfgs> Energy and RMS force= -1046.285537 0.1703241293E-01 after 365 steps, step: 0.21164E-01 mylbfgs> Energy and RMS force= -1046.285962 0.1287758964E-01 after 366 steps, step: 0.20326E-01 mylbfgs> Energy and RMS force= -1046.286333 0.1810825180E-01 after 367 steps, step: 0.19973E-01 mylbfgs> Energy and RMS force= -1046.286697 0.1826073862E-01 after 368 steps, step: 0.91907E-02 mylbfgs> Energy and RMS force= -1046.287091 0.1460762513E-01 after 369 steps, step: 0.49000E-02 mylbfgs> Energy and RMS force= -1046.287500 0.1972820545E-01 after 370 steps, step: 0.64232E-02 mylbfgs> Energy and RMS force= -1046.287837 0.1659907597E-01 after 371 steps, step: 0.49897E-02 mylbfgs> Energy and RMS force= -1046.288184 0.1495080124E-01 after 372 steps, step: 0.92743E-02 mylbfgs> Energy and RMS force= -1046.288607 0.2041340575E-01 after 373 steps, step: 0.21837E-01 mylbfgs> Energy and RMS force= -1046.288875 0.1884524889E-01 after 374 steps, step: 0.15869E-01 mylbfgs> Energy and RMS force= -1046.289092 0.1209143626E-01 after 375 steps, step: 0.12314E-02 mylbfgs> Energy and RMS force= -1046.289405 0.1093658522E-01 after 376 steps, step: 0.35477E-02 mylbfgs> Energy and RMS force= -1046.289640 0.1361026687E-01 after 377 steps, step: 0.52320E-02 mylbfgs> Energy and RMS force= -1046.289977 0.1926291631E-01 after 378 steps, step: 0.13565E-01 mylbfgs> Energy and RMS force= -1046.290291 0.1395909084E-01 after 379 steps, step: 0.84370E-02 mylbfgs> Energy and RMS force= -1046.290566 0.1381899983E-01 after 380 steps, step: 0.90010E-02 mylbfgs> Energy and RMS force= -1046.290956 0.1775396117E-01 after 381 steps, step: 0.15125E-01 mylbfgs> Energy and RMS force= -1046.291235 0.2683815121E-01 after 382 steps, step: 0.20385E-01 mylbfgs> Energy and RMS force= -1046.291580 0.1317106702E-01 after 383 steps, step: 0.23528E-02 mylbfgs> Energy and RMS force= -1046.291872 0.1234566071E-01 after 384 steps, step: 0.42400E-02 mylbfgs> Energy and RMS force= -1046.292142 0.1456220387E-01 after 385 steps, step: 0.64400E-02 mylbfgs> Energy and RMS force= -1046.292470 0.3529472796E-01 after 386 steps, step: 0.19435E-01 mylbfgs> Energy and RMS force= -1046.292987 0.1424670785E-01 after 387 steps, step: 0.10671E-01 mylbfgs> Energy and RMS force= -1046.293259 0.1194867106E-01 after 388 steps, step: 0.62306E-02 mylbfgs> Energy and RMS force= -1046.293645 0.1574402881E-01 after 389 steps, step: 0.11839E-01 mylbfgs> Energy and RMS force= -1046.294102 0.2520514086E-01 after 390 steps, step: 0.16969E-01 mylbfgs> Energy and RMS force= -1046.294672 0.1784539281E-01 after 391 steps, step: 0.20893E-01 mylbfgs> Energy and RMS force= -1046.295164 0.1422099106E-01 after 392 steps, step: 0.10266E-01 mylbfgs> Energy and RMS force= -1046.295750 0.2577299748E-01 after 393 steps, step: 0.18500E-01 mylbfgs> Energy and RMS force= -1046.296204 0.2192377687E-01 after 394 steps, step: 0.96950E-02 mylbfgs> Energy and RMS force= -1046.296583 0.1677992458E-01 after 395 steps, step: 0.77006E-02 mylbfgs> Energy and RMS force= -1046.297074 0.2043854711E-01 after 396 steps, step: 0.21018E-01 mylbfgs> Energy and RMS force= -1046.297341 0.1919998343E-01 after 397 steps, step: 0.11700E-01 mylbfgs> Energy and RMS force= -1046.297567 0.1560022161E-01 after 398 steps, step: 0.33758E-02 mylbfgs> Energy and RMS force= -1046.298261 0.1739105770E-01 after 399 steps, step: 0.21853E-01 mylbfgs> Energy and RMS force= -1046.298368 0.2834306381E-01 after 400 steps, step: 0.10720E-01 mylbfgs> Energy and RMS force= -1046.298606 0.1328689410E-01 after 401 steps, step: 0.29589E-02 mylbfgs> Energy and RMS force= -1046.298813 0.8738936521E-02 after 402 steps, step: 0.24810E-02 mylbfgs> Energy and RMS force= -1046.299074 0.1316919014E-01 after 403 steps, step: 0.77487E-02 mylbfgs> Energy and RMS force= -1046.299373 0.1376916116E-01 after 404 steps, step: 0.11394E-01 mylbfgs> Energy and RMS force= -1046.299803 0.3079534921E-01 after 405 steps, step: 0.27219E-01 mylbfgs> Energy and RMS force= -1046.300226 0.1414835313E-01 after 406 steps, step: 0.20118E-01 mylbfgs> Energy and RMS force= -1046.300409 0.8400735240E-02 after 407 steps, step: 0.44511E-02 mylbfgs> Energy and RMS force= -1046.300592 0.9735481059E-02 after 408 steps, step: 0.20188E-02 mylbfgs> Energy and RMS force= -1046.300783 0.1715285863E-01 after 409 steps, step: 0.76315E-02 mylbfgs> Energy and RMS force= -1046.301028 0.1248685268E-01 after 410 steps, step: 0.66834E-02 mylbfgs> Energy and RMS force= -1046.301310 0.1189738917E-01 after 411 steps, step: 0.14955E-01 mylbfgs> Energy and RMS force= -1046.301448 0.1500040559E-01 after 412 steps, step: 0.10977E-01 mylbfgs> Energy and RMS force= -1046.301583 0.1063864525E-01 after 413 steps, step: 0.16503E-02 mylbfgs> Energy and RMS force= -1046.301899 0.1039670071E-01 after 414 steps, step: 0.87809E-02 mylbfgs> Energy and RMS force= -1046.302113 0.1279190004E-01 after 415 steps, step: 0.79398E-02 mylbfgs> Energy and RMS force= -1046.302333 0.2398119335E-01 after 416 steps, step: 0.19863E-01 mylbfgs> Energy and RMS force= -1046.302646 0.1087550301E-01 after 417 steps, step: 0.48694E-02 mylbfgs> Energy and RMS force= -1046.302845 0.1125429573E-01 after 418 steps, step: 0.38945E-02 mylbfgs> Energy and RMS force= -1046.303111 0.1296025694E-01 after 419 steps, step: 0.83734E-02 mylbfgs> Energy and RMS force= -1046.303107 0.3634387832E-01 after 420 steps, step: 0.15791E-01 mylbfgs> Energy and RMS force= -1046.303500 0.1091888884E-01 after 421 steps, step: 0.14841E-02 mylbfgs> Energy and RMS force= -1046.303617 0.7457262409E-02 after 422 steps, step: 0.34096E-02 mylbfgs> Energy and RMS force= -1046.303789 0.1041974940E-01 after 423 steps, step: 0.78411E-02 mylbfgs> Energy and RMS force= -1046.304008 0.1201471530E-01 after 424 steps, step: 0.96827E-02 energy increase: -1046.30400769312 to -1046.30388879556 decreasing step to 0.25055052E-02 mylbfgs> Energy and RMS force= -1046.304075 0.1197751633E-01 after 425 steps, step: 0.25055E-02 mylbfgs> Energy and RMS force= -1046.304459 0.9759761642E-02 after 426 steps, step: 0.19869E-01 mylbfgs> Energy and RMS force= -1046.304747 0.1429656528E-01 after 427 steps, step: 0.12369E-01 mylbfgs> Energy and RMS force= -1046.304959 0.1619907288E-01 after 428 steps, step: 0.13469E-01 mylbfgs> Energy and RMS force= -1046.305105 0.7389506305E-02 after 429 steps, step: 0.35750E-02 mylbfgs> Energy and RMS force= -1046.305185 0.7536592999E-02 after 430 steps, step: 0.17509E-02 mylbfgs> Energy and RMS force= -1046.305359 0.1080143180E-01 after 431 steps, step: 0.32852E-02 mylbfgs> Energy and RMS force= -1046.305480 0.2337564201E-01 after 432 steps, step: 0.11886E-01 mylbfgs> Energy and RMS force= -1046.305699 0.1055447689E-01 after 433 steps, step: 0.68065E-02 mylbfgs> Energy and RMS force= -1046.305837 0.8052002668E-02 after 434 steps, step: 0.89530E-02 mylbfgs> Energy and RMS force= -1046.305967 0.9512679536E-02 after 435 steps, step: 0.88925E-02 mylbfgs> Energy and RMS force= -1046.306182 0.1270899649E-01 after 436 steps, step: 0.10430E-01 mylbfgs> Energy and RMS force= -1046.306297 0.2213942364E-01 after 437 steps, step: 0.15355E-01 mylbfgs> Energy and RMS force= -1046.306523 0.8486100660E-02 after 438 steps, step: 0.46125E-02 mylbfgs> Energy and RMS force= -1046.306632 0.8205538746E-02 after 439 steps, step: 0.48191E-02 mylbfgs> Energy and RMS force= -1046.306771 0.1024403719E-01 after 440 steps, step: 0.25641E-02 mylbfgs> Energy and RMS force= -1046.306998 0.1620409310E-01 after 441 steps, step: 0.86315E-02 mylbfgs> Energy and RMS force= -1046.307195 0.1399541257E-01 after 442 steps, step: 0.15811E-01 mylbfgs> Energy and RMS force= -1046.307349 0.8005417005E-02 after 443 steps, step: 0.61148E-02 mylbfgs> Energy and RMS force= -1046.307515 0.9811110060E-02 after 444 steps, step: 0.98655E-02 mylbfgs> Energy and RMS force= -1046.307650 0.1272060276E-01 after 445 steps, step: 0.65329E-02 mylbfgs> Energy and RMS force= -1046.307915 0.1200988804E-01 after 446 steps, step: 0.11078E-01 mylbfgs> Energy and RMS force= -1046.308094 0.2114123018E-01 after 447 steps, step: 0.87531E-02 mylbfgs> Energy and RMS force= -1046.308318 0.1014407815E-01 after 448 steps, step: 0.29461E-02 mylbfgs> Energy and RMS force= -1046.308473 0.9169046265E-02 after 449 steps, step: 0.19279E-02 mylbfgs> Energy and RMS force= -1046.308643 0.1088511478E-01 after 450 steps, step: 0.63926E-02 mylbfgs> Energy and RMS force= -1046.308762 0.2615397321E-01 after 451 steps, step: 0.16784E-01 mylbfgs> Energy and RMS force= -1046.309020 0.1006381196E-01 after 452 steps, step: 0.69637E-02 mylbfgs> Energy and RMS force= -1046.309150 0.7950438884E-02 after 453 steps, step: 0.51914E-02 mylbfgs> Energy and RMS force= -1046.309302 0.1024660872E-01 after 454 steps, step: 0.77458E-02 mylbfgs> Energy and RMS force= -1046.309518 0.1257304380E-01 after 455 steps, step: 0.89498E-02 mylbfgs> Energy and RMS force= -1046.309625 0.2433659152E-01 after 456 steps, step: 0.19868E-01 mylbfgs> Energy and RMS force= -1046.309901 0.8206931072E-02 after 457 steps, step: 0.28577E-02 mylbfgs> Energy and RMS force= -1046.310007 0.8255347054E-02 after 458 steps, step: 0.14335E-02 mylbfgs> Energy and RMS force= -1046.310160 0.1021933653E-01 after 459 steps, step: 0.51700E-02 mylbfgs> Energy and RMS force= -1046.310262 0.2434372437E-01 after 460 steps, step: 0.12307E-01 mylbfgs> Energy and RMS force= -1046.310482 0.9284098129E-02 after 461 steps, step: 0.68739E-02 mylbfgs> Energy and RMS force= -1046.310591 0.6876930850E-02 after 462 steps, step: 0.63704E-02 mylbfgs> Energy and RMS force= -1046.310702 0.8821561457E-02 after 463 steps, step: 0.70844E-02 mylbfgs> Energy and RMS force= -1046.310869 0.1041929838E-01 after 464 steps, step: 0.81841E-02 mylbfgs> Energy and RMS force= -1046.310815 0.3098358950E-01 after 465 steps, step: 0.17340E-01 mylbfgs> Energy and RMS force= -1046.311149 0.7224340431E-02 after 466 steps, step: 0.51978E-02 mylbfgs> Energy and RMS force= -1046.311210 0.6122534613E-02 after 467 steps, step: 0.16333E-02 mylbfgs> Energy and RMS force= -1046.311328 0.8036477235E-02 after 468 steps, step: 0.19550E-02 mylbfgs> Energy and RMS force= -1046.311470 0.1245076222E-01 after 469 steps, step: 0.73260E-02 mylbfgs> Energy and RMS force= -1046.311628 0.1047256258E-01 after 470 steps, step: 0.12565E-01 mylbfgs> Energy and RMS force= -1046.311755 0.7136450136E-02 after 471 steps, step: 0.58357E-02 mylbfgs> Energy and RMS force= -1046.311917 0.1005225986E-01 after 472 steps, step: 0.10694E-01 mylbfgs> Energy and RMS force= -1046.312026 0.1371162962E-01 after 473 steps, step: 0.59884E-02 mylbfgs> Energy and RMS force= -1046.312169 0.1007143454E-01 after 474 steps, step: 0.37632E-02 mylbfgs> Energy and RMS force= -1046.312368 0.1189978381E-01 after 475 steps, step: 0.86218E-02 mylbfgs> Energy and RMS force= -1046.312465 0.1235290942E-01 after 476 steps, step: 0.45886E-02 mylbfgs> Energy and RMS force= -1046.312548 0.8975162709E-02 after 477 steps, step: 0.12276E-02 mylbfgs> Energy and RMS force= -1046.312758 0.7321450797E-02 after 478 steps, step: 0.11166E-01 mylbfgs> Energy and RMS force= -1046.312852 0.1027140743E-01 after 479 steps, step: 0.64796E-02 mylbfgs> Energy and RMS force= -1046.313000 0.8313493146E-02 after 480 steps, step: 0.11053E-01 mylbfgs> Energy and RMS force= -1046.313130 0.1510382121E-01 after 481 steps, step: 0.12013E-01 mylbfgs> Energy and RMS force= -1046.313274 0.7522529504E-02 after 482 steps, step: 0.44873E-02 mylbfgs> Energy and RMS force= -1046.313367 0.7103635877E-02 after 483 steps, step: 0.37989E-02 mylbfgs> Energy and RMS force= -1046.313500 0.9262726244E-02 after 484 steps, step: 0.28105E-02 mylbfgs> Energy and RMS force= -1046.313577 0.1851473499E-01 after 485 steps, step: 0.10899E-01 mylbfgs> Energy and RMS force= -1046.313721 0.7793223890E-02 after 486 steps, step: 0.29790E-02 mylbfgs> Energy and RMS force= -1046.313811 0.6562900579E-02 after 487 steps, step: 0.72223E-02 mylbfgs> Energy and RMS force= -1046.313903 0.8008678734E-02 after 488 steps, step: 0.74352E-02 mylbfgs> Energy and RMS force= -1046.314067 0.1257599701E-01 after 489 steps, step: 0.10833E-01 mylbfgs> Energy and RMS force= -1046.314204 0.1293433040E-01 after 490 steps, step: 0.15101E-01 mylbfgs> Energy and RMS force= -1046.314330 0.6696094636E-02 after 491 steps, step: 0.38043E-02 mylbfgs> Energy and RMS force= -1046.314445 0.8083024576E-02 after 492 steps, step: 0.37921E-02 mylbfgs> Energy and RMS force= -1046.314557 0.9465647466E-02 after 493 steps, step: 0.41558E-02 mylbfgs> Energy and RMS force= -1046.314602 0.2491250642E-01 after 494 steps, step: 0.15472E-01 mylbfgs> Energy and RMS force= -1046.314832 0.7163670575E-02 after 495 steps, step: 0.51405E-02 mylbfgs> Energy and RMS force= -1046.314894 0.6210909124E-02 after 496 steps, step: 0.37709E-02 mylbfgs> Energy and RMS force= -1046.315004 0.8252861496E-02 after 497 steps, step: 0.81227E-02 mylbfgs> Energy and RMS force= -1046.315127 0.1400902676E-01 after 498 steps, step: 0.89222E-02 mylbfgs> Energy and RMS force= -1046.315264 0.8104833465E-02 after 499 steps, step: 0.74208E-02 mylbfgs> Energy and RMS force= -1046.315361 0.6114427952E-02 after 500 steps, step: 0.27120E-02 mylbfgs> Energy and RMS force= -1046.315454 0.9354724750E-02 after 501 steps, step: 0.36031E-02 mylbfgs> Energy and RMS force= -1046.315539 0.9178470874E-02 after 502 steps, step: 0.37251E-02 mylbfgs> Energy and RMS force= -1046.315640 0.7688327041E-02 after 503 steps, step: 0.54006E-02 mylbfgs> Energy and RMS force= -1046.315741 0.1466025665E-01 after 504 steps, step: 0.13696E-01 mylbfgs> Energy and RMS force= -1046.315847 0.7804608529E-02 after 505 steps, step: 0.41827E-02 mylbfgs> Energy and RMS force= -1046.315911 0.7354536981E-02 after 506 steps, step: 0.99784E-03 mylbfgs> Energy and RMS force= -1046.316052 0.8478590596E-02 after 507 steps, step: 0.57699E-02 mylbfgs> Energy and RMS force= -1046.316082 0.1934825527E-01 after 508 steps, step: 0.71349E-02 mylbfgs> Energy and RMS force= -1046.316201 0.7920979664E-02 after 509 steps, step: 0.12396E-02 mylbfgs> Energy and RMS force= -1046.316271 0.5532004628E-02 after 510 steps, step: 0.35893E-02 mylbfgs> Energy and RMS force= -1046.316354 0.7446655962E-02 after 511 steps, step: 0.60587E-02 mylbfgs> Energy and RMS force= -1046.316463 0.7959626164E-02 after 512 steps, step: 0.79365E-02 mylbfgs> Energy and RMS force= -1046.316483 0.2667369342E-01 after 513 steps, step: 0.14956E-01 mylbfgs> Energy and RMS force= -1046.316709 0.7129170402E-02 after 514 steps, step: 0.53586E-02 mylbfgs> Energy and RMS force= -1046.316773 0.4911160312E-02 after 515 steps, step: 0.10064E-02 mylbfgs> Energy and RMS force= -1046.316858 0.6416247687E-02 after 516 steps, step: 0.33730E-02 mylbfgs> Energy and RMS force= -1046.316968 0.8379606686E-02 after 517 steps, step: 0.65887E-02 mylbfgs> Energy and RMS force= -1046.317023 0.1701816689E-01 after 518 steps, step: 0.15823E-01 mylbfgs> Energy and RMS force= -1046.317160 0.5232552163E-02 after 519 steps, step: 0.11108E-02 mylbfgs> Energy and RMS force= -1046.317198 0.5242358608E-02 after 520 steps, step: 0.93152E-03 mylbfgs> Energy and RMS force= -1046.317279 0.6759621494E-02 after 521 steps, step: 0.32195E-02 mylbfgs> Energy and RMS force= -1046.317300 0.1948721447E-01 after 522 steps, step: 0.10302E-01 mylbfgs> Energy and RMS force= -1046.317433 0.6361763065E-02 after 523 steps, step: 0.18110E-02 mylbfgs> Energy and RMS force= -1046.317482 0.4832115129E-02 after 524 steps, step: 0.19415E-02 mylbfgs> Energy and RMS force= -1046.317544 0.6083722608E-02 after 525 steps, step: 0.45111E-02 mylbfgs> Energy and RMS force= -1046.317634 0.7731465420E-02 after 526 steps, step: 0.59841E-02 mylbfgs> Energy and RMS force= -1046.317653 0.1724685456E-01 after 527 steps, step: 0.13258E-01 mylbfgs> Energy and RMS force= -1046.317772 0.5074505792E-02 after 528 steps, step: 0.32325E-02 mylbfgs> Energy and RMS force= -1046.317805 0.4748841115E-02 after 529 steps, step: 0.14391E-02 mylbfgs> Energy and RMS force= -1046.317871 0.6470332841E-02 after 530 steps, step: 0.16008E-02 mylbfgs> Energy and RMS force= -1046.317966 0.9939926017E-02 after 531 steps, step: 0.49464E-02 mylbfgs> Energy and RMS force= -1046.318055 0.1011908887E-01 after 532 steps, step: 0.10534E-01 mylbfgs> Energy and RMS force= -1046.318133 0.5515990569E-02 after 533 steps, step: 0.45757E-02 mylbfgs> Energy and RMS force= -1046.318205 0.6212837121E-02 after 534 steps, step: 0.50910E-02 mylbfgs> Energy and RMS force= -1046.318257 0.7465365973E-02 after 535 steps, step: 0.43690E-02 mylbfgs> Energy and RMS force= -1046.318349 0.7812851976E-02 after 536 steps, step: 0.85092E-02 mylbfgs> Energy and RMS force= -1046.318415 0.7230602990E-02 after 537 steps, step: 0.42952E-02 mylbfgs> Energy and RMS force= -1046.318472 0.6177933107E-02 after 538 steps, step: 0.15874E-02 mylbfgs> Energy and RMS force= -1046.318544 0.7040438316E-02 after 539 steps, step: 0.29377E-02 mylbfgs> Energy and RMS force= -1046.318614 0.9891982450E-02 after 540 steps, step: 0.52497E-02 mylbfgs> Energy and RMS force= -1046.318693 0.6490350102E-02 after 541 steps, step: 0.75079E-02 mylbfgs> Energy and RMS force= -1046.318770 0.6145269663E-02 after 542 steps, step: 0.84788E-02 mylbfgs> Energy and RMS force= -1046.318828 0.8104653725E-02 after 543 steps, step: 0.51896E-02 mylbfgs> Energy and RMS force= -1046.318896 0.6854499949E-02 after 544 steps, step: 0.45145E-02 mylbfgs> Energy and RMS force= -1046.318973 0.7684975853E-02 after 545 steps, step: 0.56708E-02 mylbfgs> Energy and RMS force= -1046.319031 0.6909487755E-02 after 546 steps, step: 0.35127E-02 mylbfgs> Energy and RMS force= -1046.319076 0.6216784252E-02 after 547 steps, step: 0.11932E-02 mylbfgs> Energy and RMS force= -1046.319176 0.7757046981E-02 after 548 steps, step: 0.66902E-02 mylbfgs> Energy and RMS force= -1046.319228 0.1209456814E-01 after 549 steps, step: 0.73196E-02 mylbfgs> Energy and RMS force= -1046.319289 0.6672404789E-02 after 550 steps, step: 0.29640E-02 mylbfgs> Energy and RMS force= -1046.319363 0.5484339648E-02 after 551 steps, step: 0.76088E-02 mylbfgs> Energy and RMS force= -1046.319415 0.6265628740E-02 after 552 steps, step: 0.48211E-02 mylbfgs> Energy and RMS force= -1046.319510 0.9698561971E-02 after 553 steps, step: 0.84461E-02 mylbfgs> Energy and RMS force= -1046.319566 0.8861969738E-02 after 554 steps, step: 0.87267E-02 mylbfgs> Energy and RMS force= -1046.319619 0.4251970931E-02 after 555 steps, step: 0.37455E-02 mylbfgs> Energy and RMS force= -1046.319660 0.4822163246E-02 after 556 steps, step: 0.17061E-02 mylbfgs> Energy and RMS force= -1046.319712 0.6226169357E-02 after 557 steps, step: 0.24549E-02 mylbfgs> Energy and RMS force= -1046.319744 0.1486206393E-01 after 558 steps, step: 0.86698E-02 mylbfgs> Energy and RMS force= -1046.319832 0.5204243753E-02 after 559 steps, step: 0.53691E-02 mylbfgs> Energy and RMS force= -1046.319868 0.4272450005E-02 after 560 steps, step: 0.41197E-02 mylbfgs> Energy and RMS force= -1046.319912 0.5314456098E-02 after 561 steps, step: 0.60947E-02 mylbfgs> Energy and RMS force= -1046.319974 0.7146935927E-02 after 562 steps, step: 0.58953E-02 mylbfgs> Energy and RMS force= -1046.320027 0.9730478186E-02 after 563 steps, step: 0.84677E-02 mylbfgs> Energy and RMS force= -1046.320087 0.4520064835E-02 after 564 steps, step: 0.27909E-02 mylbfgs> Energy and RMS force= -1046.320128 0.5019162684E-02 after 565 steps, step: 0.43576E-02 mylbfgs> Energy and RMS force= -1046.320172 0.5975408039E-02 after 566 steps, step: 0.26012E-02 mylbfgs> Energy and RMS force= -1046.320205 0.1505533733E-01 after 567 steps, step: 0.75869E-02 mylbfgs> Energy and RMS force= -1046.320292 0.5348989206E-02 after 568 steps, step: 0.34968E-02 mylbfgs> Energy and RMS force= -1046.320330 0.4433983882E-02 after 569 steps, step: 0.51908E-02 mylbfgs> Energy and RMS force= -1046.320377 0.5623749319E-02 after 570 steps, step: 0.67624E-02 mylbfgs> Energy and RMS force= -1046.320447 0.7054774556E-02 after 571 steps, step: 0.66854E-02 mylbfgs> Energy and RMS force= -1046.320480 0.1307442865E-01 after 572 steps, step: 0.12298E-01 mylbfgs> Energy and RMS force= -1046.320562 0.4406130111E-02 after 573 steps, step: 0.48987E-02 mylbfgs> Energy and RMS force= -1046.320591 0.4382922721E-02 after 574 steps, step: 0.31466E-02 mylbfgs> Energy and RMS force= -1046.320637 0.5531379782E-02 after 575 steps, step: 0.25980E-02 mylbfgs> Energy and RMS force= -1046.320679 0.1234252765E-01 after 576 steps, step: 0.56510E-02 mylbfgs> Energy and RMS force= -1046.320746 0.5352206356E-02 after 577 steps, step: 0.53900E-02 mylbfgs> Energy and RMS force= -1046.320786 0.4167851681E-02 after 578 steps, step: 0.64764E-02 mylbfgs> Energy and RMS force= -1046.320827 0.5122264751E-02 after 579 steps, step: 0.73422E-02 mylbfgs> Energy and RMS force= -1046.320872 0.8160873305E-02 after 580 steps, step: 0.68209E-02 mylbfgs> Energy and RMS force= -1046.320926 0.5007340961E-02 after 581 steps, step: 0.46418E-02 mylbfgs> Energy and RMS force= -1046.320969 0.4219337970E-02 after 582 steps, step: 0.15604E-02 mylbfgs> Energy and RMS force= -1046.321024 0.7330434563E-02 after 583 steps, step: 0.30878E-02 mylbfgs> Energy and RMS force= -1046.321070 0.7421437850E-02 after 584 steps, step: 0.28987E-02 mylbfgs> Energy and RMS force= -1046.321114 0.5499730880E-02 after 585 steps, step: 0.45144E-02 mylbfgs> Energy and RMS force= -1046.321179 0.6991109978E-02 after 586 steps, step: 0.12778E-01 mylbfgs> Energy and RMS force= -1046.321213 0.6918860366E-02 after 587 steps, step: 0.46162E-02 mylbfgs> Energy and RMS force= -1046.321244 0.5701233870E-02 after 588 steps, step: 0.13602E-02 mylbfgs> Energy and RMS force= -1046.321326 0.7471388235E-02 after 589 steps, step: 0.49627E-02 mylbfgs> Energy and RMS force= -1046.321358 0.8268154972E-02 after 590 steps, step: 0.27953E-02 mylbfgs> Energy and RMS force= -1046.321387 0.5302547483E-02 after 591 steps, step: 0.71097E-03 mylbfgs> Energy and RMS force= -1046.321451 0.4170834714E-02 after 592 steps, step: 0.41552E-02 mylbfgs> Energy and RMS force= -1046.321487 0.4942093383E-02 after 593 steps, step: 0.43452E-02 mylbfgs> Energy and RMS force= -1046.321564 0.9408827814E-02 after 594 steps, step: 0.85242E-02 mylbfgs> Energy and RMS force= -1046.321617 0.7738926602E-02 after 595 steps, step: 0.10955E-01 mylbfgs> Energy and RMS force= -1046.321657 0.3621406102E-02 after 596 steps, step: 0.24030E-02 mylbfgs> Energy and RMS force= -1046.321684 0.3848267378E-02 after 597 steps, step: 0.13617E-02 mylbfgs> Energy and RMS force= -1046.321720 0.5338626210E-02 after 598 steps, step: 0.17649E-02 mylbfgs> Energy and RMS force= -1046.321763 0.9117747145E-02 after 599 steps, step: 0.55096E-02 mylbfgs> Energy and RMS force= -1046.321815 0.4823281731E-02 after 600 steps, step: 0.43570E-02 mylbfgs> Energy and RMS force= -1046.321854 0.4821378336E-02 after 601 steps, step: 0.49246E-02 mylbfgs> Energy and RMS force= -1046.321903 0.6144725137E-02 after 602 steps, step: 0.57267E-02 mylbfgs> Energy and RMS force= -1046.321971 0.1018466327E-01 after 603 steps, step: 0.97293E-02 mylbfgs> Energy and RMS force= -1046.322045 0.6483777851E-02 after 604 steps, step: 0.75230E-02 mylbfgs> Energy and RMS force= -1046.322095 0.4531341835E-02 after 605 steps, step: 0.16334E-02 mylbfgs> Energy and RMS force= -1046.322147 0.6247352941E-02 after 606 steps, step: 0.25115E-02 mylbfgs> Energy and RMS force= -1046.322188 0.6878543736E-02 after 607 steps, step: 0.29398E-02 mylbfgs> Energy and RMS force= -1046.322235 0.5647664731E-02 after 608 steps, step: 0.41520E-02 mylbfgs> Energy and RMS force= -1046.322290 0.9531696333E-02 after 609 steps, step: 0.10850E-01 mylbfgs> Energy and RMS force= -1046.322337 0.5183887653E-02 after 610 steps, step: 0.48110E-02 mylbfgs> Energy and RMS force= -1046.322361 0.4323086034E-02 after 611 steps, step: 0.55046E-03 mylbfgs> Energy and RMS force= -1046.322429 0.6113451414E-02 after 612 steps, step: 0.52013E-02 mylbfgs> Energy and RMS force= -1046.322458 0.9507762983E-02 after 613 steps, step: 0.72124E-02 mylbfgs> Energy and RMS force= -1046.322495 0.5023170685E-02 after 614 steps, step: 0.12884E-02 mylbfgs> Energy and RMS force= -1046.322538 0.3701619979E-02 after 615 steps, step: 0.36072E-02 mylbfgs> Energy and RMS force= -1046.322572 0.4539794526E-02 after 616 steps, step: 0.42194E-02 mylbfgs> Energy and RMS force= -1046.322631 0.6166666142E-02 after 617 steps, step: 0.63167E-02 mylbfgs> Energy and RMS force= -1046.322645 0.1124348423E-01 after 618 steps, step: 0.13094E-01 mylbfgs> Energy and RMS force= -1046.322704 0.3360239499E-02 after 619 steps, step: 0.37128E-02 mylbfgs> Energy and RMS force= -1046.322722 0.3306412764E-02 after 620 steps, step: 0.11711E-02 mylbfgs> Energy and RMS force= -1046.322756 0.4316510707E-02 after 621 steps, step: 0.18723E-02 mylbfgs> Energy and RMS force= -1046.322792 0.9029118677E-02 after 622 steps, step: 0.48848E-02 mylbfgs> Energy and RMS force= -1046.322840 0.4432446645E-02 after 623 steps, step: 0.53453E-02 mylbfgs> Energy and RMS force= -1046.322871 0.3534959382E-02 after 624 steps, step: 0.45158E-02 mylbfgs> Energy and RMS force= -1046.322908 0.4871493653E-02 after 625 steps, step: 0.55650E-02 mylbfgs> Energy and RMS force= -1046.322939 0.8233938081E-02 after 626 steps, step: 0.62283E-02 mylbfgs> Energy and RMS force= -1046.322978 0.4805920683E-02 after 627 steps, step: 0.15189E-02 mylbfgs> Energy and RMS force= -1046.323023 0.3856426227E-02 after 628 steps, step: 0.15458E-02 mylbfgs> Energy and RMS force= -1046.323051 0.4476475137E-02 after 629 steps, step: 0.17892E-02 mylbfgs> Energy and RMS force= -1046.323081 0.9255926431E-02 after 630 steps, step: 0.58091E-02 mylbfgs> Energy and RMS force= -1046.323125 0.3910922896E-02 after 631 steps, step: 0.26236E-02 mylbfgs> Energy and RMS force= -1046.323147 0.3512499907E-02 after 632 steps, step: 0.21266E-02 mylbfgs> Energy and RMS force= -1046.323176 0.4157252565E-02 after 633 steps, step: 0.35100E-02 mylbfgs> Energy and RMS force= -1046.323212 0.6682053024E-02 after 634 steps, step: 0.45454E-02 mylbfgs> Energy and RMS force= -1046.323250 0.4260141319E-02 after 635 steps, step: 0.49381E-02 mylbfgs> Energy and RMS force= -1046.323277 0.3238328870E-02 after 636 steps, step: 0.14610E-02 mylbfgs> Energy and RMS force= -1046.323313 0.5270181524E-02 after 637 steps, step: 0.26660E-02 mylbfgs> Energy and RMS force= -1046.323339 0.6171428746E-02 after 638 steps, step: 0.30040E-02 mylbfgs> Energy and RMS force= -1046.323367 0.4571436121E-02 after 639 steps, step: 0.22532E-02 mylbfgs> Energy and RMS force= -1046.323418 0.4766018609E-02 after 640 steps, step: 0.72635E-02 mylbfgs> Energy and RMS force= -1046.323440 0.5879362314E-02 after 641 steps, step: 0.38066E-02 mylbfgs> Energy and RMS force= -1046.323464 0.4797297850E-02 after 642 steps, step: 0.14813E-02 mylbfgs> Energy and RMS force= -1046.323528 0.6257794554E-02 after 643 steps, step: 0.72748E-02 mylbfgs> Energy and RMS force= -1046.323548 0.7274150488E-02 after 644 steps, step: 0.33759E-02 mylbfgs> Energy and RMS force= -1046.323568 0.4015606205E-02 after 645 steps, step: 0.62964E-03 mylbfgs> Energy and RMS force= -1046.323596 0.2690170105E-02 after 646 steps, step: 0.13684E-02 mylbfgs> Energy and RMS force= -1046.323618 0.3547662391E-02 after 647 steps, step: 0.28701E-02 mylbfgs> Energy and RMS force= -1046.323651 0.3628061592E-02 after 648 steps, step: 0.39050E-02 mylbfgs> Energy and RMS force= -1046.323561 0.2055554905E-01 after 649 steps, step: 0.96120E-02 mylbfgs> Energy and RMS force= -1046.323693 0.3039784023E-02 after 650 steps, step: 0.29594E-02 mylbfgs> Energy and RMS force= -1046.323702 0.2362752754E-02 after 651 steps, step: 0.23912E-03 mylbfgs> Energy and RMS force= -1046.323730 0.2910024308E-02 after 652 steps, step: 0.24908E-02 mylbfgs> Energy and RMS force= -1046.323751 0.4693843270E-02 after 653 steps, step: 0.30543E-02 mylbfgs> Energy and RMS force= -1046.323780 0.3326510996E-02 after 654 steps, step: 0.45581E-02 mylbfgs> Energy and RMS force= -1046.323802 0.3330803312E-02 after 655 steps, step: 0.26432E-02 mylbfgs> Energy and RMS force= -1046.323829 0.4065125228E-02 after 656 steps, step: 0.38579E-02 mylbfgs> Energy and RMS force= -1046.323851 0.3794535262E-02 after 657 steps, step: 0.14927E-02 mylbfgs> Energy and RMS force= -1046.323882 0.3635623542E-02 after 658 steps, step: 0.27095E-02 mylbfgs> Energy and RMS force= -1046.323901 0.6339889276E-02 after 659 steps, step: 0.46079E-02 mylbfgs> Energy and RMS force= -1046.323923 0.3231802665E-02 after 660 steps, step: 0.90796E-03 mylbfgs> Energy and RMS force= -1046.323940 0.2878252025E-02 after 661 steps, step: 0.17119E-02 mylbfgs> Energy and RMS force= -1046.323957 0.3214703628E-02 after 662 steps, step: 0.24844E-02 mylbfgs> Energy and RMS force= -1046.323980 0.4997591728E-02 after 663 steps, step: 0.36661E-02 mylbfgs> Energy and RMS force= -1046.324001 0.3565773220E-02 after 664 steps, step: 0.45731E-02 mylbfgs> Energy and RMS force= -1046.324015 0.2248209938E-02 after 665 steps, step: 0.56452E-03 mylbfgs> Energy and RMS force= -1046.324030 0.2675108089E-02 after 666 steps, step: 0.70337E-03 mylbfgs> Energy and RMS force= -1046.324042 0.3864923503E-02 after 667 steps, step: 0.16004E-02 mylbfgs> Energy and RMS force= -1046.324059 0.2895229907E-02 after 668 steps, step: 0.20727E-02 mylbfgs> Energy and RMS force= -1046.324075 0.3981519321E-02 after 669 steps, step: 0.35162E-02 mylbfgs> Energy and RMS force= -1046.324088 0.2822025481E-02 after 670 steps, step: 0.20657E-02 mylbfgs> Energy and RMS force= -1046.324096 0.2385050357E-02 after 671 steps, step: 0.41280E-03 mylbfgs> Energy and RMS force= -1046.324112 0.3411275682E-02 after 672 steps, step: 0.15035E-02 mylbfgs> Energy and RMS force= -1046.324119 0.4193483358E-02 after 673 steps, step: 0.16771E-02 mylbfgs> Energy and RMS force= -1046.324127 0.2092680619E-02 after 674 steps, step: 0.39451E-03 mylbfgs> Energy and RMS force= -1046.324135 0.1626261091E-02 after 675 steps, step: 0.74761E-03 mylbfgs> Energy and RMS force= -1046.324143 0.2106501751E-02 after 676 steps, step: 0.12512E-02 mylbfgs> Energy and RMS force= -1046.324156 0.2727705821E-02 after 677 steps, step: 0.20893E-02 mylbfgs> Energy and RMS force= -1046.324157 0.6233939634E-02 after 678 steps, step: 0.43224E-02 mylbfgs> Energy and RMS force= -1046.324174 0.1734795064E-02 after 679 steps, step: 0.94108E-03 mylbfgs> Energy and RMS force= -1046.324179 0.1620145265E-02 after 680 steps, step: 0.29081E-03 mylbfgs> Energy and RMS force= -1046.324188 0.2181155295E-02 after 681 steps, step: 0.84745E-03 mylbfgs> Energy and RMS force= -1046.324197 0.4200514475E-02 after 682 steps, step: 0.18511E-02 mylbfgs> Energy and RMS force= -1046.324208 0.2105402989E-02 after 683 steps, step: 0.18106E-02 mylbfgs> Energy and RMS force= -1046.324215 0.1543628939E-02 after 684 steps, step: 0.12677E-02 mylbfgs> Energy and RMS force= -1046.324222 0.2017002575E-02 after 685 steps, step: 0.13884E-02 mylbfgs> Energy and RMS force= -1046.324227 0.3314976491E-02 after 686 steps, step: 0.15326E-02 mylbfgs> Energy and RMS force= -1046.324234 0.1927734264E-02 after 687 steps, step: 0.39304E-03 mylbfgs> Energy and RMS force= -1046.324242 0.1587294612E-02 after 688 steps, step: 0.52805E-03 mylbfgs> Energy and RMS force= -1046.324247 0.1820373019E-02 after 689 steps, step: 0.55418E-03 mylbfgs> Energy and RMS force= -1046.324252 0.3818063548E-02 after 690 steps, step: 0.16888E-02 mylbfgs> Energy and RMS force= -1046.324260 0.1592019689E-02 after 691 steps, step: 0.68330E-03 mylbfgs> Energy and RMS force= -1046.324264 0.1522621496E-02 after 692 steps, step: 0.61121E-03 mylbfgs> Energy and RMS force= -1046.324270 0.1890978894E-02 after 693 steps, step: 0.10210E-02 mylbfgs> Energy and RMS force= -1046.324279 0.2943266161E-02 after 694 steps, step: 0.16152E-02 mylbfgs> Energy and RMS force= -1046.324288 0.2288156905E-02 after 695 steps, step: 0.20362E-02 mylbfgs> Energy and RMS force= -1046.324295 0.1685421178E-02 after 696 steps, step: 0.96633E-03 mylbfgs> Energy and RMS force= -1046.324305 0.2387753473E-02 after 697 steps, step: 0.15282E-02 mylbfgs> Energy and RMS force= -1046.324312 0.2903646479E-02 after 698 steps, step: 0.13400E-02 mylbfgs> Energy and RMS force= -1046.324321 0.2316890756E-02 after 699 steps, step: 0.18216E-02 mylbfgs> Energy and RMS force= -1046.324330 0.3955801427E-02 after 700 steps, step: 0.29648E-02 mylbfgs> Energy and RMS force= -1046.324338 0.1959920911E-02 after 701 steps, step: 0.81211E-03 mylbfgs> Energy and RMS force= -1046.324342 0.1708708478E-02 after 702 steps, step: 0.17844E-03 mylbfgs> Energy and RMS force= -1046.324351 0.1991112234E-02 after 703 steps, step: 0.11404E-02 mylbfgs> Energy and RMS force= -1046.324353 0.4341615388E-02 after 704 steps, step: 0.19252E-02 mylbfgs> Energy and RMS force= -1046.324360 0.1852425405E-02 after 705 steps, step: 0.61451E-03 mylbfgs> Energy and RMS force= -1046.324365 0.1289835835E-02 after 706 steps, step: 0.76379E-03 mylbfgs> Energy and RMS force= -1046.324370 0.1735332929E-02 after 707 steps, step: 0.14366E-02 mylbfgs> Energy and RMS force= -1046.324377 0.1864408488E-02 after 708 steps, step: 0.14476E-02 mylbfgs> Energy and RMS force= -1046.324378 0.6225830921E-02 after 709 steps, step: 0.35177E-02 mylbfgs> Energy and RMS force= -1046.324392 0.1579904979E-02 after 710 steps, step: 0.86025E-03 mylbfgs> Energy and RMS force= -1046.324395 0.1117069076E-02 after 711 steps, step: 0.65055E-03 mylbfgs> Energy and RMS force= -1046.324401 0.1532016487E-02 after 712 steps, step: 0.83720E-03 mylbfgs> Energy and RMS force= -1046.324408 0.2191895434E-02 after 713 steps, step: 0.12108E-02 mylbfgs> Energy and RMS force= -1046.324416 0.3048006754E-02 after 714 steps, step: 0.33835E-02 mylbfgs> Energy and RMS force= -1046.324425 0.1713991442E-02 after 715 steps, step: 0.12059E-02 mylbfgs> Energy and RMS force= -1046.324430 0.1861802184E-02 after 716 steps, step: 0.88317E-03 mylbfgs> Energy and RMS force= -1046.324438 0.2227183466E-02 after 717 steps, step: 0.13283E-02 mylbfgs> Energy and RMS force= -1046.324444 0.4542179008E-02 after 718 steps, step: 0.28310E-02 mylbfgs> Energy and RMS force= -1046.324454 0.1704369126E-02 after 719 steps, step: 0.69087E-03 mylbfgs> Energy and RMS force= -1046.324458 0.1442242876E-02 after 720 steps, step: 0.67415E-03 mylbfgs> Energy and RMS force= -1046.324463 0.1730596159E-02 after 721 steps, step: 0.95773E-03 mylbfgs> Energy and RMS force= -1046.324470 0.3644754050E-02 after 722 steps, step: 0.22892E-02 mylbfgs> Energy and RMS force= -1046.324479 0.1933541413E-02 after 723 steps, step: 0.18321E-02 mylbfgs> Energy and RMS force= -1046.324485 0.1445982599E-02 after 724 steps, step: 0.12938E-02 mylbfgs> Energy and RMS force= -1046.324491 0.1913525618E-02 after 725 steps, step: 0.14563E-02 mylbfgs> Energy and RMS force= -1046.324497 0.2968011963E-02 after 726 steps, step: 0.18166E-02 mylbfgs> Energy and RMS force= -1046.324503 0.1885555196E-02 after 727 steps, step: 0.73524E-03 mylbfgs> Energy and RMS force= -1046.324511 0.1569129213E-02 after 728 steps, step: 0.17194E-02 mylbfgs> Energy and RMS force= -1046.324516 0.2035582406E-02 after 729 steps, step: 0.11007E-02 mylbfgs> Energy and RMS force= -1046.324523 0.1693230323E-02 after 730 steps, step: 0.19466E-02 mylbfgs> Energy and RMS force= -1046.324529 0.2658195069E-02 after 731 steps, step: 0.19535E-02 mylbfgs> Energy and RMS force= -1046.324536 0.1607766332E-02 after 732 steps, step: 0.15128E-02 mylbfgs> Energy and RMS force= -1046.324541 0.1508624982E-02 after 733 steps, step: 0.49082E-03 mylbfgs> Energy and RMS force= -1046.324547 0.2083690213E-02 after 734 steps, step: 0.10362E-02 mylbfgs> Energy and RMS force= -1046.324552 0.2816158772E-02 after 735 steps, step: 0.16849E-02 mylbfgs> Energy and RMS force= -1046.324557 0.1508127483E-02 after 736 steps, step: 0.64509E-03 mylbfgs> Energy and RMS force= -1046.324561 0.1347316757E-02 after 737 steps, step: 0.12383E-02 mylbfgs> Energy and RMS force= -1046.324565 0.1606183654E-02 after 738 steps, step: 0.10699E-02 mylbfgs> Energy and RMS force= -1046.324568 0.4243714827E-02 after 739 steps, step: 0.25174E-02 mylbfgs> Energy and RMS force= -1046.324576 0.1418224680E-02 after 740 steps, step: 0.48533E-03 mylbfgs> Energy and RMS force= -1046.324578 0.1183260863E-02 after 741 steps, step: 0.35200E-03 mylbfgs> Energy and RMS force= -1046.324583 0.1523614208E-02 after 742 steps, step: 0.58469E-03 mylbfgs> Energy and RMS force= -1046.324588 0.2042932104E-02 after 743 steps, step: 0.12719E-02 mylbfgs> Energy and RMS force= -1046.324593 0.2601525371E-02 after 744 steps, step: 0.24563E-02 mylbfgs> Energy and RMS force= -1046.324599 0.1324524922E-02 after 745 steps, step: 0.69630E-03 mylbfgs> Energy and RMS force= -1046.324603 0.1568722537E-02 after 746 steps, step: 0.94657E-03 mylbfgs> Energy and RMS force= -1046.324608 0.1884987956E-02 after 747 steps, step: 0.10399E-02 mylbfgs> Energy and RMS force= -1046.324610 0.4294869659E-02 after 748 steps, step: 0.24722E-02 mylbfgs> Energy and RMS force= -1046.324617 0.1325682431E-02 after 749 steps, step: 0.30110E-03 mylbfgs> Energy and RMS force= -1046.324620 0.1103356265E-02 after 750 steps, step: 0.32472E-03 mylbfgs> Energy and RMS force= -1046.324623 0.1458834615E-02 after 751 steps, step: 0.62909E-03 mylbfgs> Energy and RMS force= -1046.324628 0.1763290897E-02 after 752 steps, step: 0.12074E-02 mylbfgs> Energy and RMS force= -1046.324628 0.4715237694E-02 after 753 steps, step: 0.30453E-02 mylbfgs> Energy and RMS force= -1046.324638 0.1346778992E-02 after 754 steps, step: 0.30115E-03 mylbfgs> Energy and RMS force= -1046.324640 0.1168612081E-02 after 755 steps, step: 0.38621E-03 mylbfgs> Energy and RMS force= -1046.324645 0.1604633284E-02 after 756 steps, step: 0.10274E-02 mylbfgs> Energy and RMS force= -1046.324650 0.2251919054E-02 after 757 steps, step: 0.15424E-02 mylbfgs> Energy and RMS force= -1046.324656 0.2060579980E-02 after 758 steps, step: 0.25760E-02 mylbfgs> Energy and RMS force= -1046.324660 0.1212238588E-02 after 759 steps, step: 0.68095E-03 mylbfgs> Energy and RMS force= -1046.324665 0.1567614039E-02 after 760 steps, step: 0.75782E-03 mylbfgs> Energy and RMS force= -1046.324669 0.1854031338E-02 after 761 steps, step: 0.99992E-03 mylbfgs> Energy and RMS force= -1046.324674 0.1838363100E-02 after 762 steps, step: 0.22032E-02 mylbfgs> Energy and RMS force= -1046.324678 0.1609600868E-02 after 763 steps, step: 0.10453E-02 mylbfgs> Energy and RMS force= -1046.324681 0.1463810012E-02 after 764 steps, step: 0.58993E-03 mylbfgs> Energy and RMS force= -1046.324685 0.1542545436E-02 after 765 steps, step: 0.85501E-03 mylbfgs> Energy and RMS force= -1046.324688 0.3025284503E-02 after 766 steps, step: 0.15010E-02 mylbfgs> Energy and RMS force= -1046.324692 0.1329510631E-02 after 767 steps, step: 0.51774E-03 mylbfgs> Energy and RMS force= -1046.324695 0.1197873124E-02 after 768 steps, step: 0.63630E-03 mylbfgs> Energy and RMS force= -1046.324698 0.1517553732E-02 after 769 steps, step: 0.78424E-03 mylbfgs> Energy and RMS force= -1046.324704 0.1779988632E-02 after 770 steps, step: 0.15784E-02 mylbfgs> Energy and RMS force= -1046.324699 0.5782065797E-02 after 771 steps, step: 0.34363E-02 mylbfgs> Energy and RMS force= -1046.324712 0.1255083087E-02 after 772 steps, step: 0.89069E-03 mylbfgs> Energy and RMS force= -1046.324714 0.1013747721E-02 after 773 steps, step: 0.16359E-03 mylbfgs> Energy and RMS force= -1046.324718 0.1442425542E-02 after 774 steps, step: 0.77431E-03 mylbfgs> Energy and RMS force= -1046.324723 0.1742874463E-02 after 775 steps, step: 0.12597E-02 mylbfgs> Energy and RMS force= -1046.324722 0.5465858470E-02 after 776 steps, step: 0.39406E-02 mylbfgs> Energy and RMS force= -1046.324734 0.1312930184E-02 after 777 steps, step: 0.39227E-03 mylbfgs> Energy and RMS force= -1046.324736 0.1071629877E-02 after 778 steps, step: 0.25691E-03 mylbfgs> Energy and RMS force= -1046.324740 0.1427710611E-02 after 779 steps, step: 0.10440E-02 mylbfgs> Energy and RMS force= -1046.324744 0.2296908453E-02 after 780 steps, step: 0.14745E-02 mylbfgs> Energy and RMS force= -1046.324749 0.1411851333E-02 after 781 steps, step: 0.19091E-02 mylbfgs> Energy and RMS force= -1046.324753 0.1083777281E-02 after 782 steps, step: 0.92037E-03 mylbfgs> Energy and RMS force= -1046.324757 0.1941971880E-02 after 783 steps, step: 0.12029E-02 mylbfgs> Energy and RMS force= -1046.324760 0.1642169555E-02 after 784 steps, step: 0.74474E-03 mylbfgs> Energy and RMS force= -1046.324763 0.1331408848E-02 after 785 steps, step: 0.51900E-03 mylbfgs> Energy and RMS force= -1046.324768 0.1848567567E-02 after 786 steps, step: 0.17394E-02 mylbfgs> Energy and RMS force= -1046.324770 0.2065456739E-02 after 787 steps, step: 0.11704E-02 mylbfgs> Energy and RMS force= -1046.324772 0.1442617949E-02 after 788 steps, step: 0.24712E-03 mylbfgs> Energy and RMS force= -1046.324778 0.1212323180E-02 after 789 steps, step: 0.14754E-02 mylbfgs> Energy and RMS force= -1046.324780 0.1352347834E-02 after 790 steps, step: 0.78476E-03 mylbfgs> Energy and RMS force= -1046.324782 0.3642885926E-02 after 791 steps, step: 0.28802E-02 mylbfgs> Energy and RMS force= -1046.324788 0.1076944913E-02 after 792 steps, step: 0.42084E-03 mylbfgs> Energy and RMS force= -1046.324790 0.9808227328E-03 after 793 steps, step: 0.34057E-03 mylbfgs> Energy and RMS force= -1046.324793 0.1234630761E-02 after 794 steps, step: 0.73807E-03 mylbfgs> Energy and RMS force= -1046.324795 0.3006296957E-02 after 795 steps, step: 0.16208E-02 mylbfgs> Energy and RMS force= -1046.324799 0.1240196196E-02 after 796 steps, step: 0.61111E-03 mylbfgs> Energy and RMS force= -1046.324801 0.9089955619E-03 after 797 steps, step: 0.75664E-03 mylbfgs> Energy and RMS force= -1046.324804 0.1150320984E-02 after 798 steps, step: 0.91806E-03 mylbfgs> Energy and RMS force= -1046.324807 0.1339229196E-02 after 799 steps, step: 0.11966E-02 mylbfgs> Energy and RMS force= -1046.324805 0.4491950402E-02 after 800 steps, step: 0.27753E-02 mylbfgs> Energy and RMS force= -1046.324813 0.1043215543E-02 after 801 steps, step: 0.69890E-03 mylbfgs> Energy and RMS force= -1046.324814 0.8417072049E-03 after 802 steps, step: 0.22167E-03 mylbfgs> Energy and RMS force= -1046.324817 0.1165444876E-02 after 803 steps, step: 0.48771E-03 mylbfgs> Energy and RMS force= -1046.324820 0.1763770404E-02 after 804 steps, step: 0.10577E-02 mylbfgs> Energy and RMS force= -1046.324823 0.1268659837E-02 after 805 steps, step: 0.17706E-02 mylbfgs> Energy and RMS force= -1046.324826 0.9045037842E-03 after 806 steps, step: 0.81575E-03 mylbfgs> Energy and RMS force= -1046.324829 0.1367515256E-02 after 807 steps, step: 0.13176E-02 mylbfgs> Energy and RMS force= -1046.324831 0.1756094013E-02 after 808 steps, step: 0.94453E-03 mylbfgs> Energy and RMS force= -1046.324834 0.1291542730E-02 after 809 steps, step: 0.62848E-03 mylbfgs> Energy and RMS force= -1046.324838 0.1520838688E-02 after 810 steps, step: 0.11344E-02 mylbfgs> Energy and RMS force= -1046.324840 0.1548207538E-02 after 811 steps, step: 0.73704E-03 mylbfgs> Energy and RMS force= -1046.324841 0.1192231226E-02 after 812 steps, step: 0.18977E-03 mylbfgs> Energy and RMS force= -1046.324846 0.1042227427E-02 after 813 steps, step: 0.13673E-02 mylbfgs> Energy and RMS force= -1046.324847 0.1726065847E-02 after 814 steps, step: 0.10353E-02 mylbfgs> Energy and RMS force= -1046.324849 0.1239383139E-02 after 815 steps, step: 0.57226E-03 mylbfgs> Energy and RMS force= -1046.324853 0.9843662736E-03 after 816 steps, step: 0.14261E-02 mylbfgs> Energy and RMS force= -1046.324854 0.1345777940E-02 after 817 steps, step: 0.67292E-03 mylbfgs> Energy and RMS force= -1046.324857 0.1154154928E-02 after 818 steps, step: 0.71326E-03 mylbfgs> Energy and RMS force= -1046.324860 0.1968882014E-02 after 819 steps, step: 0.12646E-02 mylbfgs> Energy and RMS force= -1046.324862 0.1032350612E-02 after 820 steps, step: 0.80356E-03 mylbfgs> Energy and RMS force= -1046.324864 0.8628907117E-03 after 821 steps, step: 0.24307E-03 mylbfgs> Energy and RMS force= -1046.324867 0.9996160165E-03 after 822 steps, step: 0.82286E-03 mylbfgs> Energy and RMS force= -1046.324868 0.2307738809E-02 after 823 steps, step: 0.13404E-02 mylbfgs> Energy and RMS force= -1046.324870 0.1101223367E-02 after 824 steps, step: 0.30224E-03 mylbfgs> Energy and RMS force= -1046.324872 0.8085769958E-03 after 825 steps, step: 0.55134E-03 mylbfgs> Energy and RMS force= -1046.324874 0.1006203093E-02 after 826 steps, step: 0.61055E-03 mylbfgs> Energy and RMS force= -1046.324878 0.1269970390E-02 after 827 steps, step: 0.13837E-02 mylbfgs> Energy and RMS force= -1046.324874 0.4861411715E-02 after 828 steps, step: 0.32017E-02 mylbfgs> Energy and RMS force= -1046.324883 0.1087114402E-02 after 829 steps, step: 0.66857E-03 mylbfgs> Energy and RMS force= -1046.324885 0.8130747872E-03 after 830 steps, step: 0.13872E-03 mylbfgs> Energy and RMS force= -1046.324888 0.1037958039E-02 after 831 steps, step: 0.76895E-03 mylbfgs> Energy and RMS force= -1046.324891 0.1322321820E-02 after 832 steps, step: 0.11310E-02 mylbfgs> Energy and RMS force= -1046.324892 0.2386849367E-02 after 833 steps, step: 0.28425E-02 mylbfgs> Energy and RMS force= -1046.324896 0.8228860511E-03 after 834 steps, step: 0.23827E-03 mylbfgs> Energy and RMS force= -1046.324897 0.8436054425E-03 after 835 steps, step: 0.13074E-03 mylbfgs> Energy and RMS force= -1046.324899 0.1077391616E-02 after 836 steps, step: 0.60326E-03 mylbfgs> Energy and RMS force= -1046.324901 0.2513973891E-02 after 837 steps, step: 0.12921E-02 mylbfgs> Energy and RMS force= -1046.324904 0.1072152979E-02 after 838 steps, step: 0.88387E-03 mylbfgs> Energy and RMS force= -1046.324906 0.8116034963E-03 after 839 steps, step: 0.73614E-03 mylbfgs> Energy and RMS force= -1046.324908 0.1022199994E-02 after 840 steps, step: 0.88559E-03 mylbfgs> Energy and RMS force= -1046.324910 0.1427308471E-02 after 841 steps, step: 0.13080E-02 mylbfgs> Energy and RMS force= -1046.324913 0.1663134203E-02 after 842 steps, step: 0.19722E-02 mylbfgs> Energy and RMS force= -1046.324915 0.8537176876E-03 after 843 steps, step: 0.22259E-03 mylbfgs> Energy and RMS force= -1046.324917 0.8935463817E-03 after 844 steps, step: 0.36825E-03 mylbfgs> Energy and RMS force= -1046.324918 0.1048546244E-02 after 845 steps, step: 0.43792E-03 mylbfgs> Energy and RMS force= -1046.324921 0.1783225678E-02 after 846 steps, step: 0.15191E-02 mylbfgs> Energy and RMS force= -1046.324923 0.8757538945E-03 after 847 steps, step: 0.74678E-03 mylbfgs> Energy and RMS force= -1046.324924 0.8138263656E-03 after 848 steps, step: 0.50959E-03 mylbfgs> Energy and RMS force= -1046.324925 0.9608749368E-03 after 849 steps, step: 0.76792E-03 mylbfgs> Energy and RMS force= -1046.324927 0.2002484143E-02 after 850 steps, step: 0.12950E-02 mylbfgs> Energy and RMS force= -1046.324929 0.9164515702E-03 after 851 steps, step: 0.38316E-03 mylbfgs> Energy and RMS force= -1046.324930 0.7173749949E-03 after 852 steps, step: 0.30442E-03 mylbfgs> Energy and RMS force= -1046.324932 0.8627230319E-03 after 853 steps, step: 0.37340E-03 mylbfgs> Energy and RMS force= -1046.324934 0.1180760670E-02 after 854 steps, step: 0.90143E-03 mylbfgs> Energy and RMS force= -1046.324935 0.1556488173E-02 after 855 steps, step: 0.15725E-02 mylbfgs> Energy and RMS force= -1046.324937 0.6875029541E-03 after 856 steps, step: 0.21759E-03 mylbfgs> Energy and RMS force= -1046.324938 0.7434475142E-03 after 857 steps, step: 0.31919E-03 mylbfgs> Energy and RMS force= -1046.324939 0.9243909804E-03 after 858 steps, step: 0.48962E-03 mylbfgs> Energy and RMS force= -1046.324940 0.2121767266E-02 after 859 steps, step: 0.12382E-02 mylbfgs> Energy and RMS force= -1046.324942 0.8000627357E-03 after 860 steps, step: 0.44282E-03 mylbfgs> Energy and RMS force= -1046.324943 0.6722512927E-03 after 861 steps, step: 0.33791E-03 mylbfgs> Energy and RMS force= -1046.324944 0.8766475005E-03 after 862 steps, step: 0.57789E-03 mylbfgs> Energy and RMS force= -1046.324946 0.1082396160E-02 after 863 steps, step: 0.96027E-03 mylbfgs> Energy and RMS force= -1046.324947 0.2585285410E-02 after 864 steps, step: 0.20510E-02 mylbfgs> Energy and RMS force= -1046.324950 0.7270225496E-03 after 865 steps, step: 0.27742E-03 mylbfgs> Energy and RMS force= -1046.324950 0.6084329752E-03 after 866 steps, step: 0.13569E-03 mylbfgs> Energy and RMS force= -1046.324952 0.7978275912E-03 after 867 steps, step: 0.34571E-03 mylbfgs> Energy and RMS force= -1046.324953 0.1123982664E-02 after 868 steps, step: 0.71656E-03 mylbfgs> Energy and RMS force= -1046.324954 0.1151424242E-02 after 869 steps, step: 0.12875E-02 mylbfgs> Energy and RMS force= -1046.324956 0.6017820199E-03 after 870 steps, step: 0.30281E-03 mylbfgs> Energy and RMS force= -1046.324957 0.6831289270E-03 after 871 steps, step: 0.37793E-03 mylbfgs> Energy and RMS force= -1046.324957 0.8105776577E-03 after 872 steps, step: 0.37992E-03 mylbfgs> Energy and RMS force= -1046.324959 0.1284582712E-02 after 873 steps, step: 0.10669E-02 mylbfgs> Energy and RMS force= -1046.324960 0.6995366450E-03 after 874 steps, step: 0.41413E-03 mylbfgs> Energy and RMS force= -1046.324961 0.6240187317E-03 after 875 steps, step: 0.16798E-03 mylbfgs> Energy and RMS force= -1046.324962 0.7334635115E-03 after 876 steps, step: 0.33099E-03 mylbfgs> Energy and RMS force= -1046.324962 0.1291265676E-02 after 877 steps, step: 0.68393E-03 mylbfgs> Energy and RMS force= -1046.324963 0.6769988327E-03 after 878 steps, step: 0.35657E-03 mylbfgs> Energy and RMS force= -1046.324964 0.5729345201E-03 after 879 steps, step: 0.43625E-03 mylbfgs> Energy and RMS force= -1046.324965 0.7179817023E-03 after 880 steps, step: 0.39452E-03 mylbfgs> Energy and RMS force= -1046.324966 0.1166010674E-02 after 881 steps, step: 0.82497E-03 mylbfgs> Energy and RMS force= -1046.324967 0.8431851033E-03 after 882 steps, step: 0.76025E-03 mylbfgs> Energy and RMS force= -1046.324968 0.5347961760E-03 after 883 steps, step: 0.12969E-03 mylbfgs> Energy and RMS force= -1046.324969 0.6926120681E-03 after 884 steps, step: 0.25719E-03 mylbfgs> Energy and RMS force= -1046.324970 0.8930929410E-03 after 885 steps, step: 0.35748E-03 mylbfgs> Energy and RMS force= -1046.324971 0.7511438268E-03 after 886 steps, step: 0.66064E-03 mylbfgs> Energy and RMS force= -1046.324971 0.1512952154E-02 after 887 steps, step: 0.10186E-02 mylbfgs> Energy and RMS force= -1046.324973 0.5884731431E-03 after 888 steps, step: 0.41303E-03 mylbfgs> Energy and RMS force= -1046.324973 0.5524899422E-03 after 889 steps, step: 0.16252E-03 mylbfgs> Energy and RMS force= -1046.324974 0.6890805004E-03 after 890 steps, step: 0.45189E-03 mylbfgs> Energy and RMS force= -1046.324975 0.1465833543E-02 after 891 steps, step: 0.78622E-03 mylbfgs> Energy and RMS force= -1046.324976 0.6574388967E-03 after 892 steps, step: 0.34971E-03 mylbfgs> Energy and RMS force= -1046.324977 0.4885903617E-03 after 893 steps, step: 0.33634E-03 mylbfgs> Energy and RMS force= -1046.324977 0.6268871369E-03 after 894 steps, step: 0.40944E-03 mylbfgs> Energy and RMS force= -1046.324978 0.9453170415E-03 after 895 steps, step: 0.65266E-03 mylbfgs> Energy and RMS force= -1046.324979 0.7063416356E-03 after 896 steps, step: 0.88566E-03 mylbfgs> Energy and RMS force= -1046.324980 0.4906503288E-03 after 897 steps, step: 0.21405E-03 mylbfgs> Energy and RMS force= -1046.324981 0.7031533567E-03 after 898 steps, step: 0.32875E-03 mylbfgs> Energy and RMS force= -1046.324982 0.9513023737E-03 after 899 steps, step: 0.39237E-03 mylbfgs> Energy and RMS force= -1046.324982 0.6596624114E-03 after 900 steps, step: 0.31648E-03 mylbfgs> Energy and RMS force= -1046.324983 0.6216744503E-03 after 901 steps, step: 0.87300E-03 mylbfgs> Energy and RMS force= -1046.324984 0.8140296571E-03 after 902 steps, step: 0.44494E-03 mylbfgs> Energy and RMS force= -1046.324985 0.7209847058E-03 after 903 steps, step: 0.45532E-03 mylbfgs> Energy and RMS force= -1046.324985 0.1724614910E-02 after 904 steps, step: 0.11386E-02 mylbfgs> Energy and RMS force= -1046.324987 0.5314124188E-03 after 905 steps, step: 0.22389E-03 mylbfgs> Energy and RMS force= -1046.324987 0.4617674135E-03 after 906 steps, step: 0.10751E-03 mylbfgs> Energy and RMS force= -1046.324988 0.6046940026E-03 after 907 steps, step: 0.32541E-03 mylbfgs> Energy and RMS force= -1046.324988 0.1787789402E-02 after 908 steps, step: 0.92365E-03 mylbfgs> Energy and RMS force= -1046.324989 0.5382422838E-03 after 909 steps, step: 0.96451E-04 mylbfgs> Energy and RMS force= -1046.324990 0.3801038531E-03 after 910 steps, step: 0.23192E-03 mylbfgs> Energy and RMS force= -1046.324990 0.4919901812E-03 after 911 steps, step: 0.55412E-03 mylbfgs> Energy and RMS force= -1046.324991 0.5725695419E-03 after 912 steps, step: 0.47736E-03 mylbfgs> Energy and RMS force= -1046.324991 0.1901303803E-02 after 913 steps, step: 0.14089E-02 mylbfgs> Energy and RMS force= -1046.324992 0.4820946495E-03 after 914 steps, step: 0.26713E-03 mylbfgs> Energy and RMS force= -1046.324993 0.4103407518E-03 after 915 steps, step: 0.14033E-03 mylbfgs> Energy and RMS force= -1046.324993 0.5151565290E-03 after 916 steps, step: 0.22190E-03 mylbfgs> Energy and RMS force= -1046.324994 0.1038784988E-02 after 917 steps, step: 0.52583E-03 mylbfgs> Energy and RMS force= -1046.324995 0.5054810049E-03 after 918 steps, step: 0.58723E-03 mylbfgs> Energy and RMS force= -1046.324995 0.4019811519E-03 after 919 steps, step: 0.50755E-03 mylbfgs> Energy and RMS force= -1046.324996 0.5510745718E-03 after 920 steps, step: 0.51212E-03 mylbfgs> Energy and RMS force= -1046.324996 0.8916032584E-03 after 921 steps, step: 0.66248E-03 mylbfgs> Energy and RMS force= -1046.324997 0.5184300036E-03 after 922 steps, step: 0.19936E-03 mylbfgs> Energy and RMS force= -1046.324998 0.4632491770E-03 after 923 steps, step: 0.32908E-03 mylbfgs> Energy and RMS force= -1046.324998 0.5569479609E-03 after 924 steps, step: 0.31318E-03 mylbfgs> Energy and RMS force= -1046.324999 0.9436530075E-03 after 925 steps, step: 0.90859E-03 mylbfgs> Energy and RMS force= -1046.325000 0.4911635412E-03 after 926 steps, step: 0.37026E-03 mylbfgs> Energy and RMS force= -1046.325000 0.4758362458E-03 after 927 steps, step: 0.32556E-03 mylbfgs> Energy and RMS force= -1046.325001 0.5418299837E-03 after 928 steps, step: 0.42171E-03 mylbfgs> Energy and RMS force= -1046.325001 0.1370970801E-02 after 929 steps, step: 0.75153E-03 mylbfgs> Energy and RMS force= -1046.325002 0.4474638185E-03 after 930 steps, step: 0.66070E-04 mylbfgs> Energy and RMS force= -1046.325002 0.3436836656E-03 after 931 steps, step: 0.10881E-03 mylbfgs> Energy and RMS force= -1046.325002 0.4322734392E-03 after 932 steps, step: 0.21706E-03 mylbfgs> Energy and RMS force= -1046.325003 0.5083437582E-03 after 933 steps, step: 0.40734E-03 mylbfgs> Energy and RMS force= -1046.325003 0.1495595145E-02 after 934 steps, step: 0.98902E-03 mylbfgs> Energy and RMS force= -1046.325004 0.3352903547E-03 after 935 steps, step: 0.19570E-03 mylbfgs> Energy and RMS force= -1046.325004 0.2911726859E-03 after 936 steps, step: 0.54383E-04 mylbfgs> Energy and RMS force= -1046.325004 0.3957353906E-03 after 937 steps, step: 0.24129E-03 mylbfgs> Energy and RMS force= -1046.325004 0.7772178863E-03 after 938 steps, step: 0.36092E-03 mylbfgs> Energy and RMS force= -1046.325005 0.4423691360E-03 after 939 steps, step: 0.33882E-03 mylbfgs> Energy and RMS force= -1046.325005 0.3537090890E-03 after 940 steps, step: 0.33818E-03 mylbfgs> Energy and RMS force= -1046.325006 0.4894970701E-03 after 941 steps, step: 0.37166E-03 mylbfgs> Energy and RMS force= -1046.325006 0.6318624703E-03 after 942 steps, step: 0.46245E-03 mylbfgs> Energy and RMS force= -1046.325006 0.3856336384E-03 after 943 steps, step: 0.14838E-03 mylbfgs> Energy and RMS force= -1046.325007 0.3448865842E-03 after 944 steps, step: 0.24748E-03 mylbfgs> Energy and RMS force= -1046.325007 0.4490222218E-03 after 945 steps, step: 0.19449E-03 mylbfgs> Energy and RMS force= -1046.325007 0.3570126787E-03 after 946 steps, step: 0.28483E-03 mylbfgs> Energy and RMS force= -1046.325008 0.4599191355E-03 after 947 steps, step: 0.35116E-03 mylbfgs> Energy and RMS force= -1046.325008 0.4587890955E-03 after 948 steps, step: 0.40125E-03 mylbfgs> Energy and RMS force= -1046.325008 0.3785797757E-03 after 949 steps, step: 0.14211E-03 mylbfgs> Energy and RMS force= -1046.325009 0.4159047284E-03 after 950 steps, step: 0.29444E-03 mylbfgs> Energy and RMS force= -1046.325009 0.7335866691E-03 after 951 steps, step: 0.37128E-03 mylbfgs> Energy and RMS force= -1046.325009 0.4264988602E-03 after 952 steps, step: 0.19389E-03 mylbfgs> Energy and RMS force= -1046.325010 0.3542527035E-03 after 953 steps, step: 0.42573E-03 mylbfgs> Energy and RMS force= -1046.325010 0.3929228010E-03 after 954 steps, step: 0.27316E-03 mylbfgs> Energy and RMS force= -1046.325010 0.1113778059E-02 after 955 steps, step: 0.67834E-03 mylbfgs> Energy and RMS force= -1046.325011 0.3644091296E-03 after 956 steps, step: 0.22490E-03 mylbfgs> Energy and RMS force= -1046.325011 0.2987969283E-03 after 957 steps, step: 0.19401E-03 mylbfgs> Energy and RMS force= -1046.325011 0.3715816686E-03 after 958 steps, step: 0.33975E-03 mylbfgs> Energy and RMS force= -1046.325012 0.5511303429E-03 after 959 steps, step: 0.40717E-03 mylbfgs> Energy and RMS force= -1046.325012 0.4312545786E-03 after 960 steps, step: 0.59758E-03 mylbfgs> Energy and RMS force= -1046.325012 0.3049039569E-03 after 961 steps, step: 0.21197E-03 mylbfgs> Energy and RMS force= -1046.325013 0.4117092544E-03 after 962 steps, step: 0.32424E-03 mylbfgs> Energy and RMS force= -1046.325013 0.6338244306E-03 after 963 steps, step: 0.33196E-03 mylbfgs> Energy and RMS force= -1046.325013 0.4225831056E-03 after 964 steps, step: 0.34518E-03 mylbfgs> Energy and RMS force= -1046.325014 0.3926513242E-03 after 965 steps, step: 0.60934E-03 mylbfgs> Energy and RMS force= -1046.325014 0.5660835255E-03 after 966 steps, step: 0.44137E-03 mylbfgs> Energy and RMS force= -1046.325014 0.4537861722E-03 after 967 steps, step: 0.24848E-03 mylbfgs> Energy and RMS force= -1046.325015 0.4206174728E-03 after 968 steps, step: 0.53252E-03 mylbfgs> Energy and RMS force= -1046.325015 0.6804345216E-03 after 969 steps, step: 0.46213E-03 mylbfgs> Energy and RMS force= -1046.325016 0.4249230182E-03 after 970 steps, step: 0.16010E-03 mylbfgs> Energy and RMS force= -1046.325016 0.3861647621E-03 after 971 steps, step: 0.31095E-03 mylbfgs> Energy and RMS force= -1046.325016 0.4395350016E-03 after 972 steps, step: 0.34096E-03 mylbfgs> Energy and RMS force= -1046.325017 0.1075344067E-02 after 973 steps, step: 0.78279E-03 mylbfgs> Energy and RMS force= -1046.325017 0.4097730169E-03 after 974 steps, step: 0.29987E-03 mylbfgs> Energy and RMS force= -1046.325017 0.3394092430E-03 after 975 steps, step: 0.17771E-03 mylbfgs> Energy and RMS force= -1046.325018 0.4280594622E-03 after 976 steps, step: 0.35605E-03 mylbfgs> Energy and RMS force= -1046.325018 0.5766739812E-03 after 977 steps, step: 0.50698E-03 mylbfgs> Energy and RMS force= -1046.325019 0.5651482783E-03 after 978 steps, step: 0.82872E-03 mylbfgs> Energy and RMS force= -1046.325019 0.3134580411E-03 after 979 steps, step: 0.12503E-03 mylbfgs> Energy and RMS force= -1046.325019 0.3956213678E-03 after 980 steps, step: 0.15898E-03 mylbfgs> Energy and RMS force= -1046.325020 0.5058840948E-03 after 981 steps, step: 0.30372E-03 mylbfgs> Energy and RMS force= -1046.325020 0.6800700745E-03 after 982 steps, step: 0.82426E-03 mylbfgs> Energy and RMS force= -1046.325021 0.3526373199E-03 after 983 steps, step: 0.32419E-03 mylbfgs> Energy and RMS force= -1046.325021 0.3723864032E-03 after 984 steps, step: 0.27096E-03 mylbfgs> Energy and RMS force= -1046.325021 0.4516852614E-03 after 985 steps, step: 0.32631E-03 mylbfgs> Energy and RMS force= -1046.325022 0.8855871949E-03 after 986 steps, step: 0.75834E-03 mylbfgs> Energy and RMS force= -1046.325022 0.3936392917E-03 after 987 steps, step: 0.20819E-03 mylbfgs> Energy and RMS force= -1046.325022 0.3479253897E-03 after 988 steps, step: 0.15981E-03 mylbfgs> Energy and RMS force= -1046.325023 0.4189708317E-03 after 989 steps, step: 0.24951E-03 mylbfgs> Energy and RMS force= -1046.325023 0.7532029163E-03 after 990 steps, step: 0.61770E-03 mylbfgs> Energy and RMS force= -1046.325024 0.4475602642E-03 after 991 steps, step: 0.65127E-03 mylbfgs> Energy and RMS force= -1046.325024 0.3300152926E-03 after 992 steps, step: 0.32859E-03 mylbfgs> Energy and RMS force= -1046.325024 0.4757364158E-03 after 993 steps, step: 0.42047E-03 mylbfgs> Energy and RMS force= -1046.325025 0.5138598742E-03 after 994 steps, step: 0.31469E-03 mylbfgs> Energy and RMS force= -1046.325025 0.4202674671E-03 after 995 steps, step: 0.26810E-03 mylbfgs> Energy and RMS force= -1046.325025 0.6403431755E-03 after 996 steps, step: 0.64830E-03 mylbfgs> Energy and RMS force= -1046.325026 0.4500574827E-03 after 997 steps, step: 0.24745E-03 mylbfgs> Energy and RMS force= -1046.325026 0.3662998415E-03 after 998 steps, step: 0.85491E-04 mylbfgs> Energy and RMS force= -1046.325026 0.4041974721E-03 after 999 steps, step: 0.53599E-03 mylbfgs> Energy and RMS force= -1046.325026 0.6410913695E-03 after 1000 steps, step: 0.44795E-03 mylbfgs> Energy and RMS force= -1046.325027 0.4199609859E-03 after 1001 steps, step: 0.15199E-03 mylbfgs> Energy and RMS force= -1046.325027 0.3266853034E-03 after 1002 steps, step: 0.47105E-03 mylbfgs> Energy and RMS force= -1046.325027 0.3752237117E-03 after 1003 steps, step: 0.26777E-03 mylbfgs> Energy and RMS force= -1046.325028 0.1137328274E-02 after 1004 steps, step: 0.94519E-03 mylbfgs> Energy and RMS force= -1046.325028 0.3659802739E-03 after 1005 steps, step: 0.19214E-03 mylbfgs> Energy and RMS force= -1046.325028 0.3075018057E-03 after 1006 steps, step: 0.77293E-04 mylbfgs> Energy and RMS force= -1046.325029 0.4147981383E-03 after 1007 steps, step: 0.30971E-03 mylbfgs> Energy and RMS force= -1046.325029 0.7573815177E-03 after 1008 steps, step: 0.61192E-03 mylbfgs> Energy and RMS force= -1046.325030 0.4806369246E-03 after 1009 steps, step: 0.59786E-03 mylbfgs> Energy and RMS force= -1046.325030 0.4735087481E-03 after 1010 steps, step: 0.50888E-03 mylbfgs> Energy and RMS force= -1046.325030 0.4168384735E-03 after 1011 steps, step: 0.35883E-03 mylbfgs> Energy and RMS force= -1046.325031 0.3992686511E-03 after 1012 steps, step: 0.15164E-03 mylbfgs> Energy and RMS force= -1046.325031 0.7982037896E-03 after 1013 steps, step: 0.62677E-03 mylbfgs> Energy and RMS force= -1046.325031 0.4899642080E-03 after 1014 steps, step: 0.35988E-03 mylbfgs> Energy and RMS force= -1046.325032 0.3839630898E-03 after 1015 steps, step: 0.12190E-03 mylbfgs> Energy and RMS force= -1046.325032 0.5052283410E-03 after 1016 steps, step: 0.42446E-03 mylbfgs> Energy and RMS force= -1046.325032 0.1067852022E-02 after 1017 steps, step: 0.58816E-03 mylbfgs> Energy and RMS force= -1046.325032 0.4447154738E-03 after 1018 steps, step: 0.66680E-04 mylbfgs> Energy and RMS force= -1046.325033 0.3198904192E-03 after 1019 steps, step: 0.19638E-03 mylbfgs> Energy and RMS force= -1046.325033 0.3703311450E-03 after 1020 steps, step: 0.22680E-03 mylbfgs> Energy and RMS force= -1046.325033 0.5561723233E-03 after 1021 steps, step: 0.45960E-03 mylbfgs> Energy and RMS force= -1046.325033 0.1414639364E-02 after 1022 steps, step: 0.88110E-03 mylbfgs> Energy and RMS force= -1046.325034 0.3208278615E-03 after 1023 steps, step: 0.24044E-03 mylbfgs> Energy and RMS force= -1046.325034 0.2947369571E-03 after 1024 steps, step: 0.53876E-04 mylbfgs> Energy and RMS force= -1046.325034 0.3855346083E-03 after 1025 steps, step: 0.13023E-03 mylbfgs> Energy and RMS force= -1046.325034 0.6338773056E-03 after 1026 steps, step: 0.39140E-03 mylbfgs> Energy and RMS force= -1046.325034 0.1023193438E-02 after 1027 steps, step: 0.83273E-03 mylbfgs> Energy and RMS force= -1046.325035 0.3994922946E-03 after 1028 steps, step: 0.12722E-03 mylbfgs> Energy and RMS force= -1046.325035 0.4099538407E-03 after 1029 steps, step: 0.21036E-03 mylbfgs> Energy and RMS force= -1046.325035 0.5051706960E-03 after 1030 steps, step: 0.30375E-03 mylbfgs> Energy and RMS force= -1046.325036 0.7718360754E-03 after 1031 steps, step: 0.72436E-03 mylbfgs> Energy and RMS force= -1046.325036 0.1291290410E-02 after 1032 steps, step: 0.12447E-02 mylbfgs> Energy and RMS force= -1046.325036 0.4397551972E-03 after 1033 steps, step: 0.24550E-03 mylbfgs> Energy and RMS force= -1046.325037 0.3967020553E-03 after 1034 steps, step: 0.81669E-04 mylbfgs> Energy and RMS force= -1046.325037 0.5238625542E-03 after 1035 steps, step: 0.20732E-03 mylbfgs> Energy and RMS force= -1046.325037 0.8625378733E-03 after 1036 steps, step: 0.59111E-03 mylbfgs> Energy and RMS force= -1046.325038 0.7164375118E-03 after 1037 steps, step: 0.91563E-03 mylbfgs> Energy and RMS force= -1046.325038 0.4581931291E-03 after 1038 steps, step: 0.34303E-03 mylbfgs> Energy and RMS force= -1046.325039 0.6487075804E-03 after 1039 steps, step: 0.57667E-03 mylbfgs> Energy and RMS force= -1046.325039 0.6453711044E-03 after 1040 steps, step: 0.26780E-03 mylbfgs> Energy and RMS force= -1046.325039 0.6347841204E-03 after 1041 steps, step: 0.25792E-03 mylbfgs> Energy and RMS force= -1046.325040 0.4360349030E-03 after 1042 steps, step: 0.70295E-03 mylbfgs> Energy and RMS force= -1046.325040 0.4151996271E-03 after 1043 steps, step: 0.55858E-03 mylbfgs> Energy and RMS force= -1046.325040 0.1592956304E-02 after 1044 steps, step: 0.11449E-02 mylbfgs> Energy and RMS force= -1046.325041 0.4296936142E-03 after 1045 steps, step: 0.46479E-04 mylbfgs> Energy and RMS force= -1046.325041 0.3390991820E-03 after 1046 steps, step: 0.77367E-04 mylbfgs> Energy and RMS force= -1046.325041 0.4150916882E-03 after 1047 steps, step: 0.27527E-03 mylbfgs> Energy and RMS force= -1046.325042 0.6825032422E-03 after 1048 steps, step: 0.49819E-03 mylbfgs> Energy and RMS force= -1046.325042 0.5186653092E-03 after 1049 steps, step: 0.72988E-03 mylbfgs> Energy and RMS force= -1046.325043 0.7772026854E-03 after 1050 steps, step: 0.89316E-03 mylbfgs> Energy and RMS force= -1046.325043 0.5280494817E-03 after 1051 steps, step: 0.72743E-03 mylbfgs> Energy and RMS force= -1046.325043 0.4381896521E-03 after 1052 steps, step: 0.61980E-04 mylbfgs> Energy and RMS force= -1046.325044 0.5570782449E-03 after 1053 steps, step: 0.35484E-03 mylbfgs> Energy and RMS force= -1046.325044 0.1850495273E-02 after 1054 steps, step: 0.80490E-03 mylbfgs> Energy and RMS force= -1046.325044 0.4671837947E-03 after 1055 steps, step: 0.58506E-04 mylbfgs> Energy and RMS force= -1046.325045 0.3554254596E-03 after 1056 steps, step: 0.22121E-03 mylbfgs> Energy and RMS force= -1046.325045 0.4834342771E-03 after 1057 steps, step: 0.70992E-03 mylbfgs> Energy and RMS force= -1046.325045 0.5419619245E-03 after 1058 steps, step: 0.61377E-03 mylbfgs> Energy and RMS force= -1046.325045 0.2223551396E-02 after 1059 steps, step: 0.13923E-02 mylbfgs> Energy and RMS force= -1046.325046 0.5074982781E-03 after 1060 steps, step: 0.10631E-03 mylbfgs> Energy and RMS force= -1046.325046 0.3309226139E-03 after 1061 steps, step: 0.11804E-03 mylbfgs> Energy and RMS force= -1046.325047 0.4209767052E-03 after 1062 steps, step: 0.17090E-03 mylbfgs> Energy and RMS force= -1046.325047 0.4935745712E-03 after 1063 steps, step: 0.45431E-03 mylbfgs> Energy and RMS force= -1046.325047 0.1766563894E-02 after 1064 steps, step: 0.14133E-02 mylbfgs> Energy and RMS force= -1046.325048 0.3624270717E-03 after 1065 steps, step: 0.13898E-03 mylbfgs> Energy and RMS force= -1046.325048 0.3211517082E-03 after 1066 steps, step: 0.76381E-04 mylbfgs> Energy and RMS force= -1046.325048 0.4559810303E-03 after 1067 steps, step: 0.34404E-03 mylbfgs> Energy and RMS force= -1046.325048 0.1286360334E-02 after 1068 steps, step: 0.50620E-03 mylbfgs> Energy and RMS force= -1046.325048 0.4067609013E-03 after 1069 steps, step: 0.33810E-04 mylbfgs> Energy and RMS force= -1046.325049 0.2977741349E-03 after 1070 steps, step: 0.81542E-04 mylbfgs> Energy and RMS force= -1046.325049 0.4065602345E-03 after 1071 steps, step: 0.24666E-03 mylbfgs> Energy and RMS force= -1046.325049 0.4430368518E-03 after 1072 steps, step: 0.41104E-03 mylbfgs> Energy and RMS force= -1046.325048 0.2293067912E-02 after 1073 steps, step: 0.10883E-02 mylbfgs> Energy and RMS force= -1046.325049 0.3696740769E-03 after 1074 steps, step: 0.22094E-03 mylbfgs> Energy and RMS force= -1046.325050 0.2937835756E-03 after 1075 steps, step: 0.40162E-04 mylbfgs> Energy and RMS force= -1046.325050 0.3943034917E-03 after 1076 steps, step: 0.28135E-03 mylbfgs> Energy and RMS force= -1046.325050 0.5592531173E-03 after 1077 steps, step: 0.36327E-03 mylbfgs> Energy and RMS force= -1046.325050 0.6516988424E-03 after 1078 steps, step: 0.84044E-03 mylbfgs> Energy and RMS force= -1046.325051 0.3741028643E-03 after 1079 steps, step: 0.15563E-03 mylbfgs> Energy and RMS force= -1046.325051 0.4374152529E-03 after 1080 steps, step: 0.16917E-03 mylbfgs> Energy and RMS force= -1046.325051 0.5615538824E-03 after 1081 steps, step: 0.31546E-03 mylbfgs> Energy and RMS force= -1046.325052 0.5999760632E-03 after 1082 steps, step: 0.65337E-03 mylbfgs> Energy and RMS force= -1046.325052 0.3381078925E-03 after 1083 steps, step: 0.20883E-03 mylbfgs> Energy and RMS force= -1046.325052 0.3873203201E-03 after 1084 steps, step: 0.24927E-03 mylbfgs> Energy and RMS force= -1046.325052 0.4669362381E-03 after 1085 steps, step: 0.25497E-03 mylbfgs> Energy and RMS force= -1046.325052 0.6702006180E-03 after 1086 steps, step: 0.57796E-03 mylbfgs> Energy and RMS force= -1046.325053 0.4437176376E-03 after 1087 steps, step: 0.21668E-03 mylbfgs> Energy and RMS force= -1046.325053 0.3876595232E-03 after 1088 steps, step: 0.91193E-04 mylbfgs> Energy and RMS force= -1046.325053 0.4064851708E-03 after 1089 steps, step: 0.22978E-03 mylbfgs> Energy and RMS force= -1046.325053 0.8016523158E-03 after 1090 steps, step: 0.51486E-03 mylbfgs> Energy and RMS force= -1046.325053 0.3889616462E-03 after 1091 steps, step: 0.27128E-03 mylbfgs> Energy and RMS force= -1046.325054 0.3314866804E-03 after 1092 steps, step: 0.28737E-03 mylbfgs> Energy and RMS force= -1046.325054 0.3946116226E-03 after 1093 steps, step: 0.27389E-03 mylbfgs> Energy and RMS force= -1046.325054 0.9332340469E-03 after 1094 steps, step: 0.52514E-03 mylbfgs> Energy and RMS force= -1046.325054 0.3514391255E-03 after 1095 steps, step: 0.14843E-03 mylbfgs> Energy and RMS force= -1046.325054 0.2778554988E-03 after 1096 steps, step: 0.59373E-04 mylbfgs> Energy and RMS force= -1046.325054 0.3298488434E-03 after 1097 steps, step: 0.12801E-03 mylbfgs> Energy and RMS force= -1046.325055 0.3804428407E-03 after 1098 steps, step: 0.27461E-03 mylbfgs> Energy and RMS force= -1046.325055 0.1011654868E-02 after 1099 steps, step: 0.66225E-03 mylbfgs> Energy and RMS force= -1046.325055 0.2746909289E-03 after 1100 steps, step: 0.58355E-04 mylbfgs> Energy and RMS force= -1046.325055 0.2510237706E-03 after 1101 steps, step: 0.49580E-04 mylbfgs> Energy and RMS force= -1046.325055 0.3375781812E-03 after 1102 steps, step: 0.17886E-03 mylbfgs> Energy and RMS force= -1046.325055 0.8183480956E-03 after 1103 steps, step: 0.34251E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3907517901E-03 after 1104 steps, step: 0.20669E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3029085785E-03 after 1105 steps, step: 0.24267E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3540201387E-03 after 1106 steps, step: 0.25201E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3722797801E-03 after 1107 steps, step: 0.39538E-03 mylbfgs> Energy and RMS force= -1046.325056 0.1442654244E-02 after 1108 steps, step: 0.87406E-03 mylbfgs> Energy and RMS force= -1046.325056 0.3160206802E-03 after 1109 steps, step: 0.12195E-03 mylbfgs> Energy and RMS force= -1046.325057 0.2335243208E-03 after 1110 steps, step: 0.61711E-04 mylbfgs> Energy and RMS force= -1046.325057 0.2880756057E-03 after 1111 steps, step: 0.18972E-03 mylbfgs> Energy and RMS force= -1046.325057 0.4343860150E-03 after 1112 steps, step: 0.29557E-03 mylbfgs> Energy and RMS force= -1046.325057 0.3787521465E-03 after 1113 steps, step: 0.42941E-03 mylbfgs> Energy and RMS force= -1046.325057 0.2809900112E-03 after 1114 steps, step: 0.11340E-03 mylbfgs> Energy and RMS force= -1046.325057 0.2794606570E-03 after 1115 steps, step: 0.88762E-04 mylbfgs> Energy and RMS force= -1046.325057 0.3289479324E-03 after 1116 steps, step: 0.13348E-03 mylbfgs> Energy and RMS force= -1046.325057 0.7200999994E-03 after 1117 steps, step: 0.39829E-03 mylbfgs> Energy and RMS force= -1046.325058 0.2587057429E-03 after 1118 steps, step: 0.55853E-04 mylbfgs> Energy and RMS force= -1046.325058 0.2344297605E-03 after 1119 steps, step: 0.74952E-04 mylbfgs> Energy and RMS force= -1046.325058 0.2974273278E-03 after 1120 steps, step: 0.15307E-03 mylbfgs> Energy and RMS force= -1046.325058 0.7401582094E-03 after 1121 steps, step: 0.32379E-03 mylbfgs> Energy and RMS force= -1046.325058 0.3152719493E-03 after 1122 steps, step: 0.14144E-03 mylbfgs> Energy and RMS force= -1046.325058 0.2334381294E-03 after 1123 steps, step: 0.13709E-03 mylbfgs> Energy and RMS force= -1046.325058 0.2895235136E-03 after 1124 steps, step: 0.15492E-03 mylbfgs> Energy and RMS force= -1046.325058 0.3175107177E-03 after 1125 steps, step: 0.24403E-03 mylbfgs> Energy and RMS force= -1046.325059 0.7354550180E-03 after 1126 steps, step: 0.52416E-03 mylbfgs> Energy and RMS force= -1046.325059 0.3140887648E-03 after 1127 steps, step: 0.37413E-03 mylbfgs> Energy and RMS force= -1046.325059 0.2277810482E-03 after 1128 steps, step: 0.48666E-04 mylbfgs> Energy and RMS force= -1046.325059 0.3452119365E-03 after 1129 steps, step: 0.10605E-03 mylbfgs> Energy and RMS force= -1046.325059 0.4483293753E-03 after 1130 steps, step: 0.23858E-03 mylbfgs> Energy and RMS force= -1046.325059 0.3649036746E-03 after 1131 steps, step: 0.21302E-03 mylbfgs> Energy and RMS force= -1046.325060 0.5806110519E-03 after 1132 steps, step: 0.56285E-03 mylbfgs> Energy and RMS force= -1046.325060 0.3706964879E-03 after 1133 steps, step: 0.20078E-03 mylbfgs> Energy and RMS force= -1046.325060 0.2776813516E-03 after 1134 steps, step: 0.30074E-04 mylbfgs> Energy and RMS force= -1046.325060 0.2923874745E-03 after 1135 steps, step: 0.15371E-03 mylbfgs> Energy and RMS force= -1046.325060 0.5235066871E-03 after 1136 steps, step: 0.30150E-03 mylbfgs> Energy and RMS force= -1046.325060 0.3515598052E-03 after 1137 steps, step: 0.13236E-03 mylbfgs> Energy and RMS force= -1046.325060 0.2474000071E-03 after 1138 steps, step: 0.39563E-03 mylbfgs> Energy and RMS force= -1046.325060 0.2738305125E-03 after 1139 steps, step: 0.16631E-03 mylbfgs> Energy and RMS force= -1046.325060 0.7805715005E-03 after 1140 steps, step: 0.45310E-03 mylbfgs> Energy and RMS force= -1046.325061 0.2747531869E-03 after 1141 steps, step: 0.16851E-03 mylbfgs> Energy and RMS force= -1046.325061 0.1941370934E-03 after 1142 steps, step: 0.81442E-04 mylbfgs> Energy and RMS force= -1046.325061 0.2432460221E-03 after 1143 steps, step: 0.81515E-04 mylbfgs> Energy and RMS force= -1046.325061 0.5403629969E-03 after 1144 steps, step: 0.21759E-03 mylbfgs> Energy and RMS force= -1046.325061 0.2851302648E-03 after 1145 steps, step: 0.95003E-04 mylbfgs> Energy and RMS force= -1046.325061 0.2179699195E-03 after 1146 steps, step: 0.22381E-03 mylbfgs> Energy and RMS force= -1046.325061 0.2571684780E-03 after 1147 steps, step: 0.14873E-03 mylbfgs> Energy and RMS force= -1046.325061 0.3172235239E-03 after 1148 steps, step: 0.31625E-03 mylbfgs> Energy and RMS force= -1046.325061 0.1373113703E-02 after 1149 steps, step: 0.63755E-03 mylbfgs> Energy and RMS force= -1046.325061 0.2491052439E-03 after 1150 steps, step: 0.26829E-03 mylbfgs> Energy and RMS force= -1046.325061 0.1877348684E-03 after 1151 steps, step: 0.44505E-04 mylbfgs> Energy and RMS force= -1046.325062 0.2507290986E-03 after 1152 steps, step: 0.11024E-03 mylbfgs> Energy and RMS force= -1046.325062 0.4390915045E-03 after 1153 steps, step: 0.20368E-03 mylbfgs> Energy and RMS force= -1046.325062 0.2864153270E-03 after 1154 steps, step: 0.25991E-03 mylbfgs> Energy and RMS force= -1046.325062 0.2413065286E-03 after 1155 steps, step: 0.31216E-03 mylbfgs> Energy and RMS force= -1046.325062 0.5191054688E-03 after 1156 steps, step: 0.35841E-03 mylbfgs> Energy and RMS force= -1046.325062 0.3137500670E-03 after 1157 steps, step: 0.96445E-04 mylbfgs> Energy and RMS force= -1046.325062 0.2910556102E-03 after 1158 steps, step: 0.81337E-04 mylbfgs> Energy and RMS force= -1046.325062 0.3094315169E-03 after 1159 steps, step: 0.12924E-03 mylbfgs> Energy and RMS force= -1046.325062 0.3685957034E-03 after 1160 steps, step: 0.26468E-03 mylbfgs> Energy and RMS force= -1046.325063 0.6684014613E-03 after 1161 steps, step: 0.59295E-03 mylbfgs> Energy and RMS force= -1046.325063 0.2395088678E-03 after 1162 steps, step: 0.46243E-04 mylbfgs> Energy and RMS force= -1046.325063 0.2395314202E-03 after 1163 steps, step: 0.46646E-04 mylbfgs> Energy and RMS force= -1046.325063 0.3213317212E-03 after 1164 steps, step: 0.16872E-03 mylbfgs> Energy and RMS force= -1046.325063 0.7364894073E-03 after 1165 steps, step: 0.36756E-03 mylbfgs> Energy and RMS force= -1046.325063 0.2738301840E-03 after 1166 steps, step: 0.98042E-04 mylbfgs> Energy and RMS force= -1046.325063 0.2215927004E-03 after 1167 steps, step: 0.10678E-03 mylbfgs> Energy and RMS force= -1046.325063 0.2566939983E-03 after 1168 steps, step: 0.15468E-03 mylbfgs> Energy and RMS force= -1046.325063 0.2835804547E-03 after 1169 steps, step: 0.27174E-03 mylbfgs> Energy and RMS force= -1046.325063 0.1138719154E-02 after 1170 steps, step: 0.53664E-03 mylbfgs> Energy and RMS force= -1046.325064 0.2122530131E-03 after 1171 steps, step: 0.15462E-03 mylbfgs> Energy and RMS force= -1046.325064 0.1768480590E-03 after 1172 steps, step: 0.20159E-04 mylbfgs> Energy and RMS force= -1046.325064 0.2447595885E-03 after 1173 steps, step: 0.95795E-04 mylbfgs> Energy and RMS force= -1046.325064 0.3325254757E-03 after 1174 steps, step: 0.21116E-03 mylbfgs> Energy and RMS force= -1046.325064 0.7070596997E-03 after 1175 steps, step: 0.53361E-03 mylbfgs> Energy and RMS force= -1046.325064 0.2502823145E-03 after 1176 steps, step: 0.68696E-04 mylbfgs> Energy and RMS force= -1046.325064 0.2306413284E-03 after 1177 steps, step: 0.93758E-04 mylbfgs> Energy and RMS force= -1046.325064 0.3155200391E-03 after 1178 steps, step: 0.19940E-03 mylbfgs> Energy and RMS force= -1046.325064 0.6635665551E-03 after 1179 steps, step: 0.37076E-03 mylbfgs> Energy and RMS force= -1046.325064 0.2866914812E-03 after 1180 steps, step: 0.12040E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2148748452E-03 after 1181 steps, step: 0.86902E-04 mylbfgs> Energy and RMS force= -1046.325065 0.2463808492E-03 after 1182 steps, step: 0.10576E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2843287290E-03 after 1183 steps, step: 0.20970E-03 mylbfgs> Energy and RMS force= -1046.325065 0.9504626587E-03 after 1184 steps, step: 0.42750E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2586170990E-03 after 1185 steps, step: 0.77771E-04 mylbfgs> Energy and RMS force= -1046.325065 0.1816042343E-03 after 1186 steps, step: 0.41609E-04 mylbfgs> Energy and RMS force= -1046.325065 0.2221748588E-03 after 1187 steps, step: 0.13623E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2772983947E-03 after 1188 steps, step: 0.18777E-03 mylbfgs> Energy and RMS force= -1046.325065 0.6321026880E-03 after 1189 steps, step: 0.46824E-03 mylbfgs> Energy and RMS force= -1046.325065 0.2248144865E-03 after 1190 steps, step: 0.42795E-04 mylbfgs> Energy and RMS force= -1046.325065 0.2232385502E-03 after 1191 steps, step: 0.39613E-04 mylbfgs> Energy and RMS force= -1046.325066 0.2767389513E-03 after 1192 steps, step: 0.13312E-03 mylbfgs> Energy and RMS force= -1046.325066 0.5155776688E-03 after 1193 steps, step: 0.31696E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2656951280E-03 after 1194 steps, step: 0.28969E-03 mylbfgs> Energy and RMS force= -1046.325066 0.1962258169E-03 after 1195 steps, step: 0.11383E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3107214972E-03 after 1196 steps, step: 0.20085E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3304786333E-03 after 1197 steps, step: 0.13839E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2713394505E-03 after 1198 steps, step: 0.82687E-04 mylbfgs> Energy and RMS force= -1046.325066 0.3444720115E-03 after 1199 steps, step: 0.26873E-03 mylbfgs> Energy and RMS force= -1046.325066 0.3991783527E-03 after 1200 steps, step: 0.21287E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2480516321E-03 after 1201 steps, step: 0.38944E-04 mylbfgs> Energy and RMS force= -1046.325066 0.2153045288E-03 after 1202 steps, step: 0.16808E-03 mylbfgs> Energy and RMS force= -1046.325066 0.2669374705E-03 after 1203 steps, step: 0.18554E-03 mylbfgs> Energy and RMS force= -1046.325067 0.6673295054E-03 after 1204 steps, step: 0.41707E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2689562157E-03 after 1205 steps, step: 0.23645E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2045271843E-03 after 1206 steps, step: 0.10934E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2605588481E-03 after 1207 steps, step: 0.16295E-03 mylbfgs> Energy and RMS force= -1046.325067 0.4996068941E-03 after 1208 steps, step: 0.27738E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2746742639E-03 after 1209 steps, step: 0.12831E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2036617103E-03 after 1210 steps, step: 0.19237E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2842268851E-03 after 1211 steps, step: 0.17294E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2689302321E-03 after 1212 steps, step: 0.23199E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2019651216E-03 after 1213 steps, step: 0.14213E-03 mylbfgs> Energy and RMS force= -1046.325067 0.2925268926E-03 after 1214 steps, step: 0.21345E-03 mylbfgs> Energy and RMS force= -1046.325067 0.5063786036E-03 after 1215 steps, step: 0.19868E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2323841646E-03 after 1216 steps, step: 0.38354E-04 mylbfgs> Energy and RMS force= -1046.325068 0.1962970879E-03 after 1217 steps, step: 0.52562E-04 mylbfgs> Energy and RMS force= -1046.325068 0.2532225555E-03 after 1218 steps, step: 0.13742E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2617835787E-03 after 1219 steps, step: 0.23299E-03 mylbfgs> Energy and RMS force= -1046.325068 0.8314298263E-03 after 1220 steps, step: 0.48273E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2111958788E-03 after 1221 steps, step: 0.11734E-03 mylbfgs> Energy and RMS force= -1046.325068 0.1428478698E-03 after 1222 steps, step: 0.38668E-04 mylbfgs> Energy and RMS force= -1046.325068 0.1924301849E-03 after 1223 steps, step: 0.11553E-03 mylbfgs> Energy and RMS force= -1046.325068 0.4523837637E-03 after 1224 steps, step: 0.17475E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2455505451E-03 after 1225 steps, step: 0.12094E-03 mylbfgs> Energy and RMS force= -1046.325068 0.1689290941E-03 after 1226 steps, step: 0.17626E-03 mylbfgs> Energy and RMS force= -1046.325068 0.1989845769E-03 after 1227 steps, step: 0.14511E-03 mylbfgs> Energy and RMS force= -1046.325068 0.4596552693E-03 after 1228 steps, step: 0.23264E-03 mylbfgs> Energy and RMS force= -1046.325068 0.2056942176E-03 after 1229 steps, step: 0.13015E-03 mylbfgs> Energy and RMS force= -1046.325069 0.1679405241E-03 after 1230 steps, step: 0.76774E-04 mylbfgs> Energy and RMS force= -1046.325069 0.2194161175E-03 after 1231 steps, step: 0.10721E-03 mylbfgs> Energy and RMS force= -1046.325069 0.4973207227E-03 after 1232 steps, step: 0.25421E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2199685436E-03 after 1233 steps, step: 0.60583E-04 mylbfgs> Energy and RMS force= -1046.325069 0.1657302783E-03 after 1234 steps, step: 0.90466E-04 mylbfgs> Energy and RMS force= -1046.325069 0.2035625599E-03 after 1235 steps, step: 0.12633E-03 mylbfgs> Energy and RMS force= -1046.325069 0.4955883702E-03 after 1236 steps, step: 0.21877E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2071509958E-03 after 1237 steps, step: 0.11106E-03 mylbfgs> Energy and RMS force= -1046.325069 0.1561024263E-03 after 1238 steps, step: 0.70032E-04 mylbfgs> Energy and RMS force= -1046.325069 0.1804122957E-03 after 1239 steps, step: 0.83692E-04 mylbfgs> Energy and RMS force= -1046.325069 0.1938724133E-03 after 1240 steps, step: 0.15130E-03 mylbfgs> Energy and RMS force= -1046.325069 0.9573618130E-03 after 1241 steps, step: 0.35671E-03 mylbfgs> Energy and RMS force= -1046.325069 0.1621811101E-03 after 1242 steps, step: 0.95206E-04 mylbfgs> Energy and RMS force= -1046.325069 0.1310863630E-03 after 1243 steps, step: 0.82758E-05 mylbfgs> Energy and RMS force= -1046.325069 0.1845399122E-03 after 1244 steps, step: 0.89920E-04 mylbfgs> Energy and RMS force= -1046.325069 0.4422984298E-03 after 1245 steps, step: 0.15392E-03 mylbfgs> Energy and RMS force= -1046.325069 0.2132373785E-03 after 1246 steps, step: 0.78933E-04 mylbfgs> Energy and RMS force= -1046.325069 0.1584912705E-03 after 1247 steps, step: 0.13119E-03 mylbfgs> Energy and RMS force= -1046.325069 0.1812452074E-03 after 1248 steps, step: 0.12085E-03 mylbfgs> Energy and RMS force= -1046.325070 0.3242425657E-03 after 1249 steps, step: 0.20615E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2056615693E-03 after 1250 steps, step: 0.20943E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1462434258E-03 after 1251 steps, step: 0.21420E-04 mylbfgs> Energy and RMS force= -1046.325070 0.2001239095E-03 after 1252 steps, step: 0.48375E-04 mylbfgs> Energy and RMS force= -1046.325070 0.4051306987E-03 after 1253 steps, step: 0.11415E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2005543882E-03 after 1254 steps, step: 0.48358E-04 mylbfgs> Energy and RMS force= -1046.325070 0.1429386521E-03 after 1255 steps, step: 0.13363E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1610794637E-03 after 1256 steps, step: 0.11253E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1679182124E-03 after 1257 steps, step: 0.16379E-03 mylbfgs> Energy and RMS force= -1046.325070 0.6915702667E-03 after 1258 steps, step: 0.31940E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1622240041E-03 after 1259 steps, step: 0.54721E-04 mylbfgs> Energy and RMS force= -1046.325070 0.1127223288E-03 after 1260 steps, step: 0.29226E-04 mylbfgs> Energy and RMS force= -1046.325070 0.1531988711E-03 after 1261 steps, step: 0.50334E-04 mylbfgs> Energy and RMS force= -1046.325070 0.2898609007E-03 after 1262 steps, step: 0.13419E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1667113794E-03 after 1263 steps, step: 0.11193E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1287658613E-03 after 1264 steps, step: 0.14611E-03 mylbfgs> Energy and RMS force= -1046.325070 0.2057863353E-03 after 1265 steps, step: 0.13841E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1866421964E-03 after 1266 steps, step: 0.12550E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1561273290E-03 after 1267 steps, step: 0.88465E-04 mylbfgs> Energy and RMS force= -1046.325070 0.3239120484E-03 after 1268 steps, step: 0.15362E-03 mylbfgs> Energy and RMS force= -1046.325070 0.1666914010E-03 after 1269 steps, step: 0.25282E-04 mylbfgs> Energy and RMS force= -1046.325070 0.1505162500E-03 after 1270 steps, step: 0.33146E-04 mylbfgs> Energy and RMS force= -1046.325070 0.1891786557E-03 after 1271 steps, step: 0.13846E-03 mylbfgs> Energy and RMS force= -1046.325070 0.3590626459E-03 after 1272 steps, step: 0.20585E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1853379156E-03 after 1273 steps, step: 0.78731E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1478739585E-03 after 1274 steps, step: 0.12548E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1761842504E-03 after 1275 steps, step: 0.10268E-03 mylbfgs> Energy and RMS force= -1046.325071 0.3394706789E-03 after 1276 steps, step: 0.20381E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1592851438E-03 after 1277 steps, step: 0.14004E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1253405571E-03 after 1278 steps, step: 0.33419E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1708104838E-03 after 1279 steps, step: 0.82306E-04 mylbfgs> Energy and RMS force= -1046.325071 0.3434648234E-03 after 1280 steps, step: 0.14497E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1836427540E-03 after 1281 steps, step: 0.66476E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1486247382E-03 after 1282 steps, step: 0.14632E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1760591929E-03 after 1283 steps, step: 0.12060E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2214155199E-03 after 1284 steps, step: 0.22652E-03 mylbfgs> Energy and RMS force= -1046.325071 0.6760278305E-03 after 1285 steps, step: 0.41198E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1377571625E-03 after 1286 steps, step: 0.15198E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1155404471E-03 after 1287 steps, step: 0.29118E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1566539235E-03 after 1288 steps, step: 0.41462E-04 mylbfgs> Energy and RMS force= -1046.325071 0.2960655881E-03 after 1289 steps, step: 0.12264E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1626798736E-03 after 1290 steps, step: 0.13595E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1219472855E-03 after 1291 steps, step: 0.14985E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1519330651E-03 after 1292 steps, step: 0.14124E-03 mylbfgs> Energy and RMS force= -1046.325071 0.2965056610E-03 after 1293 steps, step: 0.19494E-03 mylbfgs> Energy and RMS force= -1046.325071 0.1633902844E-03 after 1294 steps, step: 0.53582E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1408227356E-03 after 1295 steps, step: 0.36330E-04 mylbfgs> Energy and RMS force= -1046.325071 0.1618221068E-03 after 1296 steps, step: 0.52181E-04 mylbfgs> Energy and RMS force= -1046.325071 0.2670272084E-03 after 1297 steps, step: 0.14801E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1734084523E-03 after 1298 steps, step: 0.16668E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1288121462E-03 after 1299 steps, step: 0.88367E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1860373848E-03 after 1300 steps, step: 0.17932E-03 mylbfgs> Energy and RMS force= -1046.325072 0.2248619940E-03 after 1301 steps, step: 0.10442E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1788332611E-03 after 1302 steps, step: 0.75803E-04 mylbfgs> Energy and RMS force= -1046.325072 0.2702512279E-03 after 1303 steps, step: 0.16439E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1598979440E-03 after 1304 steps, step: 0.39060E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1350035312E-03 after 1305 steps, step: 0.17823E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1518539027E-03 after 1306 steps, step: 0.14720E-03 mylbfgs> Energy and RMS force= -1046.325072 0.3082444297E-03 after 1307 steps, step: 0.15164E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1394222846E-03 after 1308 steps, step: 0.17695E-04 mylbfgs> Energy and RMS force= -1046.325072 0.9684165926E-04 after 1309 steps, step: 0.60630E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1439003565E-03 after 1310 steps, step: 0.10055E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1578870264E-03 after 1311 steps, step: 0.11552E-03 mylbfgs> Energy and RMS force= -1046.325072 0.5591156751E-03 after 1312 steps, step: 0.27997E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1295292243E-03 after 1313 steps, step: 0.53743E-04 mylbfgs> Energy and RMS force= -1046.325072 0.8689837287E-04 after 1314 steps, step: 0.22074E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1181688574E-03 after 1315 steps, step: 0.55294E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1486350971E-03 after 1316 steps, step: 0.86827E-04 mylbfgs> Energy and RMS force= -1046.325072 0.2914295910E-03 after 1317 steps, step: 0.23586E-03 mylbfgs> Energy and RMS force= -1046.325072 0.9518867461E-04 after 1318 steps, step: 0.19133E-04 mylbfgs> Energy and RMS force= -1046.325072 0.9736652280E-04 after 1319 steps, step: 0.15821E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1227289230E-03 after 1320 steps, step: 0.50310E-04 mylbfgs> Energy and RMS force= -1046.325072 0.2616023746E-03 after 1321 steps, step: 0.12640E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1469782716E-03 after 1322 steps, step: 0.13315E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1101980468E-03 after 1323 steps, step: 0.80938E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1508298868E-03 after 1324 steps, step: 0.10278E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1820201299E-03 after 1325 steps, step: 0.89964E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1387913131E-03 after 1326 steps, step: 0.61078E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1653624962E-03 after 1327 steps, step: 0.11591E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1425511024E-03 after 1328 steps, step: 0.61643E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1250905961E-03 after 1329 steps, step: 0.36355E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1604824002E-03 after 1330 steps, step: 0.15404E-03 mylbfgs> Energy and RMS force= -1046.325072 0.2380488275E-03 after 1331 steps, step: 0.10737E-03 mylbfgs> Energy and RMS force= -1046.325072 0.1279732325E-03 after 1332 steps, step: 0.18186E-04 mylbfgs> Energy and RMS force= -1046.325072 0.8438806209E-04 after 1333 steps, step: 0.46088E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1068042747E-03 after 1334 steps, step: 0.62007E-04 mylbfgs> Energy and RMS force= -1046.325072 0.1408073055E-03 after 1335 steps, step: 0.10686E-03 mylbfgs> Energy and RMS force= -1046.325072 0.3675335278E-03 after 1336 steps, step: 0.21961E-03 mylbfgs> Energy and RMS force= -1046.325073 0.8244535525E-04 after 1337 steps, step: 0.69890E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7311571524E-04 after 1338 steps, step: 0.17066E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9655805883E-04 after 1339 steps, step: 0.40868E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1301692661E-03 after 1340 steps, step: 0.75620E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3479877875E-03 after 1341 steps, step: 0.19121E-03 mylbfgs> Energy and RMS force= -1046.325073 0.9613251406E-04 after 1342 steps, step: 0.29491E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8025490109E-04 after 1343 steps, step: 0.31203E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1042195550E-03 after 1344 steps, step: 0.73444E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1532335720E-03 after 1345 steps, step: 0.88151E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1329916312E-03 after 1346 steps, step: 0.13269E-03 mylbfgs> Energy and RMS force= -1046.325073 0.8752984754E-04 after 1347 steps, step: 0.33026E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1159200949E-03 after 1348 steps, step: 0.54938E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1461582971E-03 after 1349 steps, step: 0.60161E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1112284565E-03 after 1350 steps, step: 0.89345E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1666697396E-03 after 1351 steps, step: 0.12254E-03 mylbfgs> Energy and RMS force= -1046.325073 0.1130743115E-03 after 1352 steps, step: 0.10815E-03 mylbfgs> Energy and RMS force= -1046.325073 0.1036430304E-03 after 1353 steps, step: 0.33650E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1689791692E-03 after 1354 steps, step: 0.97464E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1484334629E-03 after 1355 steps, step: 0.72706E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8517656610E-04 after 1356 steps, step: 0.16798E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7737649352E-04 after 1357 steps, step: 0.45324E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1213570997E-03 after 1358 steps, step: 0.68638E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1272965337E-03 after 1359 steps, step: 0.12139E-03 mylbfgs> Energy and RMS force= -1046.325073 0.9181752454E-04 after 1360 steps, step: 0.58803E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8521370098E-04 after 1361 steps, step: 0.51449E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1066159634E-03 after 1362 steps, step: 0.31985E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8897030154E-04 after 1363 steps, step: 0.40666E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1010788216E-03 after 1364 steps, step: 0.75147E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9408178283E-04 after 1365 steps, step: 0.59303E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8410712464E-04 after 1366 steps, step: 0.47165E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7940014010E-04 after 1367 steps, step: 0.70954E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1084606699E-03 after 1368 steps, step: 0.60873E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8565395447E-04 after 1369 steps, step: 0.53953E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6724902601E-04 after 1370 steps, step: 0.33533E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8318703734E-04 after 1371 steps, step: 0.43351E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1073719333E-03 after 1372 steps, step: 0.61352E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8151074327E-04 after 1373 steps, step: 0.48097E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8009208527E-04 after 1374 steps, step: 0.73124E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9169237417E-04 after 1375 steps, step: 0.48468E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8439195240E-04 after 1376 steps, step: 0.42643E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1511103241E-03 after 1377 steps, step: 0.82023E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7087923692E-04 after 1378 steps, step: 0.20956E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6624838546E-04 after 1379 steps, step: 0.11096E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7575860979E-04 after 1380 steps, step: 0.42726E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1810743256E-03 after 1381 steps, step: 0.69651E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6601350107E-04 after 1382 steps, step: 0.18470E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4516941490E-04 after 1383 steps, step: 0.20319E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5974052926E-04 after 1384 steps, step: 0.29037E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7220883503E-04 after 1385 steps, step: 0.38393E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2141000607E-03 after 1386 steps, step: 0.94845E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5352327148E-04 after 1387 steps, step: 0.18612E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4350428065E-04 after 1388 steps, step: 0.86557E-05 mylbfgs> Energy and RMS force= -1046.325073 0.5641065544E-04 after 1389 steps, step: 0.18846E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7870834296E-04 after 1390 steps, step: 0.35135E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1181481855E-03 after 1391 steps, step: 0.81779E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5552326782E-04 after 1392 steps, step: 0.22623E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5929611648E-04 after 1393 steps, step: 0.26702E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6832602459E-04 after 1394 steps, step: 0.32767E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1707041680E-03 after 1395 steps, step: 0.81063E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6028649591E-04 after 1396 steps, step: 0.28911E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4478999868E-04 after 1397 steps, step: 0.15488E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5624080138E-04 after 1398 steps, step: 0.28138E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8104114937E-04 after 1399 steps, step: 0.41392E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7043179507E-04 after 1400 steps, step: 0.63949E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5456069307E-04 after 1401 steps, step: 0.27161E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6272074095E-04 after 1402 steps, step: 0.36118E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7373728926E-04 after 1403 steps, step: 0.28349E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6097899202E-04 after 1404 steps, step: 0.42605E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1047780036E-03 after 1405 steps, step: 0.70852E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5124280999E-04 after 1406 steps, step: 0.13895E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4585891671E-04 after 1407 steps, step: 0.81194E-05 mylbfgs> Energy and RMS force= -1046.325073 0.5343175547E-04 after 1408 steps, step: 0.28098E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1087718435E-03 after 1409 steps, step: 0.47082E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5093220630E-04 after 1410 steps, step: 0.17637E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3963816294E-04 after 1411 steps, step: 0.21836E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4821757367E-04 after 1412 steps, step: 0.21405E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6857564367E-04 after 1413 steps, step: 0.35645E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7465073571E-04 after 1414 steps, step: 0.54520E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4135476033E-04 after 1415 steps, step: 0.11624E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4844524552E-04 after 1416 steps, step: 0.12363E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5789702615E-04 after 1417 steps, step: 0.19796E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1045345811E-03 after 1418 steps, step: 0.59045E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4495574516E-04 after 1419 steps, step: 0.21294E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4314916581E-04 after 1420 steps, step: 0.14600E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5251869451E-04 after 1421 steps, step: 0.26880E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1138166674E-03 after 1422 steps, step: 0.49968E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5437358715E-04 after 1423 steps, step: 0.26269E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4132847305E-04 after 1424 steps, step: 0.20325E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5046817879E-04 after 1425 steps, step: 0.23005E-04 mylbfgs> Energy and RMS force= -1046.325073 0.8999170037E-04 after 1426 steps, step: 0.45772E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5337927650E-04 after 1427 steps, step: 0.39280E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4083028905E-04 after 1428 steps, step: 0.22911E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6004191791E-04 after 1429 steps, step: 0.32824E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7558740654E-04 after 1430 steps, step: 0.32290E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5149221423E-04 after 1431 steps, step: 0.17972E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4363070857E-04 after 1432 steps, step: 0.45315E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5338605549E-04 after 1433 steps, step: 0.19421E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4568979295E-04 after 1434 steps, step: 0.22611E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9103997747E-04 after 1435 steps, step: 0.51157E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4473779830E-04 after 1436 steps, step: 0.17821E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3711390884E-04 after 1437 steps, step: 0.51558E-05 mylbfgs> Energy and RMS force= -1046.325073 0.4317514625E-04 after 1438 steps, step: 0.19911E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1119784173E-03 after 1439 steps, step: 0.44367E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4757743218E-04 after 1440 steps, step: 0.67197E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3091073975E-04 after 1441 steps, step: 0.18197E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4031999466E-04 after 1442 steps, step: 0.27427E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4214831642E-04 after 1443 steps, step: 0.31809E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1813838842E-03 after 1444 steps, step: 0.75931E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3500338611E-04 after 1445 steps, step: 0.20309E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2555971847E-04 after 1446 steps, step: 0.58178E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3249607759E-04 after 1447 steps, step: 0.18557E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4323787654E-04 after 1448 steps, step: 0.27787E-04 mylbfgs> Energy and RMS force= -1046.325073 0.9414533827E-04 after 1449 steps, step: 0.75608E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2962215642E-04 after 1450 steps, step: 0.96334E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2849950227E-04 after 1451 steps, step: 0.76940E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3556898482E-04 after 1452 steps, step: 0.17328E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1028839243E-03 after 1453 steps, step: 0.35736E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3404048616E-04 after 1454 steps, step: 0.76370E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2551455029E-04 after 1455 steps, step: 0.85503E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3240538718E-04 after 1456 steps, step: 0.17518E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3968942201E-04 after 1457 steps, step: 0.26255E-04 mylbfgs> Energy and RMS force= -1046.325073 0.1108986590E-03 after 1458 steps, step: 0.64587E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3177767831E-04 after 1459 steps, step: 0.95475E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2836421346E-04 after 1460 steps, step: 0.78240E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3648593920E-04 after 1461 steps, step: 0.19706E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6576518869E-04 after 1462 steps, step: 0.32507E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3322717142E-04 after 1463 steps, step: 0.32812E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2599429598E-04 after 1464 steps, step: 0.18338E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3833440047E-04 after 1465 steps, step: 0.25036E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4978251466E-04 after 1466 steps, step: 0.23745E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3648126039E-04 after 1467 steps, step: 0.12746E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4076189401E-04 after 1468 steps, step: 0.25233E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4825918915E-04 after 1469 steps, step: 0.17631E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3910546236E-04 after 1470 steps, step: 0.12265E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4696873677E-04 after 1471 steps, step: 0.40940E-04 mylbfgs> Energy and RMS force= -1046.325073 0.4346106978E-04 after 1472 steps, step: 0.19168E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3213801205E-04 after 1473 steps, step: 0.70616E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2590917122E-04 after 1474 steps, step: 0.29659E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3830719282E-04 after 1475 steps, step: 0.18869E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3125967092E-04 after 1476 steps, step: 0.25774E-04 mylbfgs> Energy and RMS force= -1046.325073 0.5955570682E-04 after 1477 steps, step: 0.31946E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2770235441E-04 after 1478 steps, step: 0.96362E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2610259917E-04 after 1479 steps, step: 0.88102E-05 mylbfgs> Energy and RMS force= -1046.325073 0.3138834827E-04 after 1480 steps, step: 0.17528E-04 mylbfgs> Energy and RMS force= -1046.325073 0.7583884559E-04 after 1481 steps, step: 0.32460E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3095102487E-04 after 1482 steps, step: 0.11011E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2254485778E-04 after 1483 steps, step: 0.12160E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2810439395E-04 after 1484 steps, step: 0.17276E-04 mylbfgs> Energy and RMS force= -1046.325073 0.3686153366E-04 after 1485 steps, step: 0.24258E-04 mylbfgs> Energy and RMS force= -1046.325073 0.6483872411E-04 after 1486 steps, step: 0.47892E-04 mylbfgs> Energy and RMS force= -1046.325073 0.2367664205E-04 after 1487 steps, step: 0.62821E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2432190834E-04 after 1488 steps, step: 0.46986E-05 mylbfgs> Energy and RMS force= -1046.325073 0.2968414117E-04 after 1489 steps, step: 0.91060E-05 mylbfgs> Energy and RMS force= -1046.325073 0.6197859345E-04 after 1490 steps, step: 0.28007E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2672754353E-04 after 1491 steps, step: 0.23037E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2057070911E-04 after 1492 steps, step: 0.14732E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2751917210E-04 after 1493 steps, step: 0.19771E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4603755204E-04 after 1494 steps, step: 0.21259E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2721164185E-04 after 1495 steps, step: 0.73934E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2096782090E-04 after 1496 steps, step: 0.11564E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2685317375E-04 after 1497 steps, step: 0.94445E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3361578315E-04 after 1498 steps, step: 0.23120E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3056112204E-04 after 1499 steps, step: 0.20585E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2775702476E-04 after 1500 steps, step: 0.22756E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3447603259E-04 after 1501 steps, step: 0.21419E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2835038565E-04 after 1502 steps, step: 0.11522E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2849599439E-04 after 1503 steps, step: 0.16667E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3593690935E-04 after 1504 steps, step: 0.15710E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2790051572E-04 after 1505 steps, step: 0.10725E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2942548768E-04 after 1506 steps, step: 0.26231E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3885431166E-04 after 1507 steps, step: 0.24084E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2636137321E-04 after 1508 steps, step: 0.15626E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2633229128E-04 after 1509 steps, step: 0.22649E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3269227712E-04 after 1510 steps, step: 0.13733E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2603650250E-04 after 1511 steps, step: 0.15024E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2786887396E-04 after 1512 steps, step: 0.15913E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2301831778E-04 after 1513 steps, step: 0.12021E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2407908050E-04 after 1514 steps, step: 0.14286E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3641431292E-04 after 1515 steps, step: 0.22581E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2267878755E-04 after 1516 steps, step: 0.15075E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2071576960E-04 after 1517 steps, step: 0.91425E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2578081034E-04 after 1518 steps, step: 0.16257E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4607087047E-04 after 1519 steps, step: 0.17510E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2133016892E-04 after 1520 steps, step: 0.47878E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1656317470E-04 after 1521 steps, step: 0.84805E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1933784348E-04 after 1522 steps, step: 0.74600E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2098411224E-04 after 1523 steps, step: 0.14885E-04 mylbfgs> Energy and RMS force= -1046.325074 0.8965609034E-04 after 1524 steps, step: 0.31086E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1607594020E-04 after 1525 steps, step: 0.99620E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1296294210E-04 after 1526 steps, step: 0.25380E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1755266722E-04 after 1527 steps, step: 0.92124E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2351121913E-04 after 1528 steps, step: 0.11857E-04 mylbfgs> Energy and RMS force= -1046.325074 0.3677871770E-04 after 1529 steps, step: 0.28061E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1542331126E-04 after 1530 steps, step: 0.49230E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1643361408E-04 after 1531 steps, step: 0.42192E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2009758859E-04 after 1532 steps, step: 0.84208E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5355276022E-04 after 1533 steps, step: 0.19166E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1757377775E-04 after 1534 steps, step: 0.48130E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1279504748E-04 after 1535 steps, step: 0.46329E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1633568083E-04 after 1536 steps, step: 0.83019E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1986560718E-04 after 1537 steps, step: 0.11783E-04 mylbfgs> Energy and RMS force= -1046.325074 0.4607219117E-04 after 1538 steps, step: 0.25471E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1316064574E-04 after 1539 steps, step: 0.40384E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1195661406E-04 after 1540 steps, step: 0.21644E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1564850354E-04 after 1541 steps, step: 0.43075E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2467820356E-04 after 1542 steps, step: 0.10636E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2220232489E-04 after 1543 steps, step: 0.17956E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1314728447E-04 after 1544 steps, step: 0.60551E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1615570315E-04 after 1545 steps, step: 0.10428E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2035262892E-04 after 1546 steps, step: 0.75535E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1625947545E-04 after 1547 steps, step: 0.13240E-04 mylbfgs> Energy and RMS force= -1046.325074 0.2243130255E-04 after 1548 steps, step: 0.95596E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1405710203E-04 after 1549 steps, step: 0.42281E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1373082666E-04 after 1550 steps, step: 0.31656E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1790254323E-04 after 1551 steps, step: 0.85680E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2303699926E-04 after 1552 steps, step: 0.14631E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1289205620E-04 after 1553 steps, step: 0.39040E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1313232032E-04 after 1554 steps, step: 0.68388E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1478338760E-04 after 1555 steps, step: 0.66863E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3632227273E-04 after 1556 steps, step: 0.15486E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1244786522E-04 after 1557 steps, step: 0.36237E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1016034906E-04 after 1558 steps, step: 0.14631E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1387793584E-04 after 1559 steps, step: 0.45906E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2110593130E-04 after 1560 steps, step: 0.93183E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1491481200E-04 after 1561 steps, step: 0.12451E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1206048965E-04 after 1562 steps, step: 0.80800E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1666244179E-04 after 1563 steps, step: 0.10601E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1593390080E-04 after 1564 steps, step: 0.48996E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1387006948E-04 after 1565 steps, step: 0.67900E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2166684465E-04 after 1566 steps, step: 0.10855E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1234928209E-04 after 1567 steps, step: 0.39877E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1208361182E-04 after 1568 steps, step: 0.37917E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1377055789E-04 after 1569 steps, step: 0.83262E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2636624123E-04 after 1570 steps, step: 0.10673E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1244618032E-04 after 1571 steps, step: 0.51088E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1014788845E-04 after 1572 steps, step: 0.39614E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1267172594E-04 after 1573 steps, step: 0.46464E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1500793924E-04 after 1574 steps, step: 0.84217E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3476526336E-04 after 1575 steps, step: 0.16818E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9374828877E-05 after 1576 steps, step: 0.33116E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8420381504E-05 after 1577 steps, step: 0.13432E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1182937016E-04 after 1578 steps, step: 0.51007E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1659974409E-04 after 1579 steps, step: 0.98189E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1928252129E-04 after 1580 steps, step: 0.18487E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9966720008E-05 after 1581 steps, step: 0.39975E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1171492043E-04 after 1582 steps, step: 0.53064E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1385997772E-04 after 1583 steps, step: 0.60250E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3212155754E-04 after 1584 steps, step: 0.17505E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1115596806E-04 after 1585 steps, step: 0.44157E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9053972103E-05 after 1586 steps, step: 0.23027E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1200267913E-04 after 1587 steps, step: 0.50721E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1660113755E-04 after 1588 steps, step: 0.87327E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1586868536E-04 after 1589 steps, step: 0.14345E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1058553282E-04 after 1590 steps, step: 0.63216E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1129680275E-04 after 1591 steps, step: 0.58301E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1311237403E-04 after 1592 steps, step: 0.56998E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1527003677E-04 after 1593 steps, step: 0.12579E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1134088430E-04 after 1594 steps, step: 0.85787E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9281357406E-05 after 1595 steps, step: 0.28193E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1094549908E-04 after 1596 steps, step: 0.58104E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1894460881E-04 after 1597 steps, step: 0.95577E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1094243522E-04 after 1598 steps, step: 0.51375E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9560077084E-05 after 1599 steps, step: 0.69144E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1186193484E-04 after 1600 steps, step: 0.55900E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2017438751E-04 after 1601 steps, step: 0.12559E-04 mylbfgs> Energy and RMS force= -1046.325074 0.1208442916E-04 after 1602 steps, step: 0.74200E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8695282128E-05 after 1603 steps, step: 0.26715E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1065328345E-04 after 1604 steps, step: 0.52742E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1340401188E-04 after 1605 steps, step: 0.62379E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1092556924E-04 after 1606 steps, step: 0.79912E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2081963257E-04 after 1607 steps, step: 0.13901E-04 mylbfgs> Energy and RMS force= -1046.325074 0.8894093670E-05 after 1608 steps, step: 0.31193E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8553121445E-05 after 1609 steps, step: 0.97788E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1062949364E-04 after 1610 steps, step: 0.52294E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2738748664E-04 after 1611 steps, step: 0.10061E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9440802989E-05 after 1612 steps, step: 0.10080E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6551743803E-05 after 1613 steps, step: 0.25456E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9027827934E-05 after 1614 steps, step: 0.55358E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1022282741E-04 after 1615 steps, step: 0.63706E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2462038289E-04 after 1616 steps, step: 0.14003E-04 mylbfgs> Energy and RMS force= -1046.325074 0.9087016556E-05 after 1617 steps, step: 0.82051E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7025743994E-05 after 1618 steps, step: 0.18403E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9484498406E-05 after 1619 steps, step: 0.38608E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2199285516E-04 after 1620 steps, step: 0.77198E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1030596572E-04 after 1621 steps, step: 0.30699E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7515414471E-05 after 1622 steps, step: 0.63420E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8909606376E-05 after 1623 steps, step: 0.63604E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1069354886E-04 after 1624 steps, step: 0.94568E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4260991546E-04 after 1625 steps, step: 0.22972E-04 mylbfgs> Energy and RMS force= -1046.325074 0.8251779046E-05 after 1626 steps, step: 0.67371E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6677503227E-05 after 1627 steps, step: 0.16079E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8086802297E-05 after 1628 steps, step: 0.34840E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1345344079E-04 after 1629 steps, step: 0.74979E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1038992536E-04 after 1630 steps, step: 0.12658E-04 mylbfgs> Energy and RMS force= -1046.325074 0.6941816216E-05 after 1631 steps, step: 0.45018E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8939738258E-05 after 1632 steps, step: 0.72215E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1317348089E-04 after 1633 steps, step: 0.57636E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9428161959E-05 after 1634 steps, step: 0.42998E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9787456295E-05 after 1635 steps, step: 0.88010E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1059679421E-04 after 1636 steps, step: 0.40106E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9310596591E-05 after 1637 steps, step: 0.30197E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2175333575E-04 after 1638 steps, step: 0.14672E-04 mylbfgs> Energy and RMS force= -1046.325074 0.8273148254E-05 after 1639 steps, step: 0.26833E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6645406700E-05 after 1640 steps, step: 0.83790E-06 mylbfgs> Energy and RMS force= -1046.325074 0.8586417752E-05 after 1641 steps, step: 0.70852E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2001011709E-04 after 1642 steps, step: 0.11913E-04 mylbfgs> Energy and RMS force= -1046.325074 0.7588975265E-05 after 1643 steps, step: 0.99552E-06 mylbfgs> Energy and RMS force= -1046.325074 0.5900974763E-05 after 1644 steps, step: 0.27963E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7913147792E-05 after 1645 steps, step: 0.68358E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8622354114E-05 after 1646 steps, step: 0.89013E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3428787309E-04 after 1647 steps, step: 0.17782E-04 mylbfgs> Energy and RMS force= -1046.325074 0.7099779434E-05 after 1648 steps, step: 0.43003E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5044813356E-05 after 1649 steps, step: 0.16316E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6950098035E-05 after 1650 steps, step: 0.46328E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7910240797E-05 after 1651 steps, step: 0.59174E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2970485136E-04 after 1652 steps, step: 0.18300E-04 mylbfgs> Energy and RMS force= -1046.325074 0.5587408546E-05 after 1653 steps, step: 0.38859E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4697873961E-05 after 1654 steps, step: 0.74972E-06 mylbfgs> Energy and RMS force= -1046.325074 0.6252345287E-05 after 1655 steps, step: 0.52717E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1106804812E-04 after 1656 steps, step: 0.75723E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6577235334E-05 after 1657 steps, step: 0.89834E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5443039116E-05 after 1658 steps, step: 0.43277E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8882029086E-05 after 1659 steps, step: 0.46366E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7091605264E-05 after 1660 steps, step: 0.27677E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6540570290E-05 after 1661 steps, step: 0.44536E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8560441546E-05 after 1662 steps, step: 0.63240E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8689712920E-05 after 1663 steps, step: 0.66600E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5838213754E-05 after 1664 steps, step: 0.11316E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5775764255E-05 after 1665 steps, step: 0.38986E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6732379431E-05 after 1666 steps, step: 0.41428E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7604013728E-05 after 1667 steps, step: 0.99469E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7660635441E-05 after 1668 steps, step: 0.44577E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6185525174E-05 after 1669 steps, step: 0.20704E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6377765105E-05 after 1670 steps, step: 0.34718E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8832035397E-05 after 1671 steps, step: 0.43449E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5832541085E-05 after 1672 steps, step: 0.30078E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5223390115E-05 after 1673 steps, step: 0.49461E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6767313606E-05 after 1674 steps, step: 0.34256E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5115428446E-05 after 1675 steps, step: 0.40703E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6114835771E-05 after 1676 steps, step: 0.42966E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6368948742E-05 after 1677 steps, step: 0.37775E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4885961890E-05 after 1678 steps, step: 0.10857E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5204044860E-05 after 1679 steps, step: 0.30480E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7722232931E-05 after 1680 steps, step: 0.36434E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5892730917E-05 after 1681 steps, step: 0.30738E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5897293663E-05 after 1682 steps, step: 0.64532E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7299445469E-05 after 1683 steps, step: 0.35391E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5818688348E-05 after 1684 steps, step: 0.13627E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6541065694E-05 after 1685 steps, step: 0.48390E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9565313631E-05 after 1686 steps, step: 0.41018E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6224247092E-05 after 1687 steps, step: 0.21195E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5041784812E-05 after 1688 steps, step: 0.59647E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5561418941E-05 after 1689 steps, step: 0.29851E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9949431970E-05 after 1690 steps, step: 0.81728E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4868286474E-05 after 1691 steps, step: 0.12309E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4460564370E-05 after 1692 steps, step: 0.90628E-06 mylbfgs> Energy and RMS force= -1046.325074 0.5394188244E-05 after 1693 steps, step: 0.23289E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1152953379E-04 after 1694 steps, step: 0.54596E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4264354038E-05 after 1695 steps, step: 0.95299E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3112505106E-05 after 1696 steps, step: 0.19858E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3957559805E-05 after 1697 steps, step: 0.26768E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4484135476E-05 after 1698 steps, step: 0.29692E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1564898362E-04 after 1699 steps, step: 0.65197E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3555382386E-05 after 1700 steps, step: 0.23110E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2929658687E-05 after 1701 steps, step: 0.72495E-06 mylbfgs> Energy and RMS force= -1046.325074 0.4173218373E-05 after 1702 steps, step: 0.10990E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5083869103E-05 after 1703 steps, step: 0.27616E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1753198638E-04 after 1704 steps, step: 0.89662E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3728731667E-05 after 1705 steps, step: 0.11409E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2889934955E-05 after 1706 steps, step: 0.91665E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3771532365E-05 after 1707 steps, step: 0.28877E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4495423042E-05 after 1708 steps, step: 0.26506E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1312465221E-04 after 1709 steps, step: 0.71785E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3261238225E-05 after 1710 steps, step: 0.20538E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2736316048E-05 after 1711 steps, step: 0.72758E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3785753032E-05 after 1712 steps, step: 0.12533E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5889107175E-05 after 1713 steps, step: 0.25979E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4107174451E-05 after 1714 steps, step: 0.43292E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3003686357E-05 after 1715 steps, step: 0.26032E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4226059303E-05 after 1716 steps, step: 0.30360E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4472578170E-05 after 1717 steps, step: 0.13988E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3863175137E-05 after 1718 steps, step: 0.15016E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6328554025E-05 after 1719 steps, step: 0.27777E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3927918177E-05 after 1720 steps, step: 0.14492E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3472423989E-05 after 1721 steps, step: 0.86880E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3793193676E-05 after 1722 steps, step: 0.34685E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7823195863E-05 after 1723 steps, step: 0.39644E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4248281941E-05 after 1724 steps, step: 0.13318E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3149598666E-05 after 1725 steps, step: 0.25736E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3630265403E-05 after 1726 steps, step: 0.21862E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5808726704E-05 after 1727 steps, step: 0.46172E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5643929412E-05 after 1728 steps, step: 0.62084E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2669812755E-05 after 1729 steps, step: 0.87166E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2950857099E-05 after 1730 steps, step: 0.85921E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3564461044E-05 after 1731 steps, step: 0.15161E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8909853736E-05 after 1732 steps, step: 0.46511E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2728954542E-05 after 1733 steps, step: 0.11076E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2355107850E-05 after 1734 steps, step: 0.76235E-06 mylbfgs> Energy and RMS force= -1046.325074 0.3008095553E-05 after 1735 steps, step: 0.21410E-05 mylbfgs> Energy and RMS force= -1046.325074 0.5334299837E-05 after 1736 steps, step: 0.38529E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3124913895E-05 after 1737 steps, step: 0.35228E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2405729890E-05 after 1738 steps, step: 0.19009E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3649218250E-05 after 1739 steps, step: 0.24857E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4495511026E-05 after 1740 steps, step: 0.22687E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3217969211E-05 after 1741 steps, step: 0.13440E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3487606213E-05 after 1742 steps, step: 0.32827E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4082848668E-05 after 1743 steps, step: 0.16432E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2778783772E-05 after 1744 steps, step: 0.39590E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2277192494E-05 after 1745 steps, step: 0.23206E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2486833609E-05 after 1746 steps, step: 0.17046E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8983197226E-05 after 1747 steps, step: 0.63888E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2286072989E-05 after 1748 steps, step: 0.48526E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1903945519E-05 after 1749 steps, step: 0.23606E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2598808603E-05 after 1750 steps, step: 0.15772E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4790745668E-05 after 1751 steps, step: 0.25842E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2789972644E-05 after 1752 steps, step: 0.27020E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2095564487E-05 after 1753 steps, step: 0.16363E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3456790756E-05 after 1754 steps, step: 0.21675E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2900505934E-05 after 1755 steps, step: 0.17366E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2272066764E-05 after 1756 steps, step: 0.13333E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3115976445E-05 after 1757 steps, step: 0.37635E-05 mylbfgs> Energy and RMS force= -1046.325074 0.3619105402E-05 after 1758 steps, step: 0.25173E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2571453046E-05 after 1759 steps, step: 0.70064E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2165262050E-05 after 1760 steps, step: 0.27798E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2834588312E-05 after 1761 steps, step: 0.13505E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2662664902E-05 after 1762 steps, step: 0.13912E-05 mylbfgs> Energy and RMS force= -1046.325074 0.7586656211E-05 after 1763 steps, step: 0.36851E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1929199619E-05 after 1764 steps, step: 0.69521E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1574328813E-05 after 1765 steps, step: 0.97752E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2174761174E-05 after 1766 steps, step: 0.34565E-05 mylbfgs> Energy and RMS force= -1046.325074 0.6122839350E-05 after 1767 steps, step: 0.42119E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2242357088E-05 after 1768 steps, step: 0.26777E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1517579236E-05 after 1769 steps, step: 0.85942E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2044618407E-05 after 1770 steps, step: 0.18081E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2235257015E-05 after 1771 steps, step: 0.21909E-05 mylbfgs> Energy and RMS force= -1046.325074 0.9496895325E-05 after 1772 steps, step: 0.46168E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1828642298E-05 after 1773 steps, step: 0.12933E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1364502330E-05 after 1774 steps, step: 0.40736E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1826928179E-05 after 1775 steps, step: 0.11858E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2068406898E-05 after 1776 steps, step: 0.17188E-05 mylbfgs> Energy and RMS force= -1046.325074 0.8151593583E-05 after 1777 steps, step: 0.51132E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1548434726E-05 after 1778 steps, step: 0.97642E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1268600441E-05 after 1779 steps, step: 0.26756E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1754688034E-05 after 1780 steps, step: 0.14899E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2974992374E-05 after 1781 steps, step: 0.20044E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2038162028E-05 after 1782 steps, step: 0.26288E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1589786489E-05 after 1783 steps, step: 0.15467E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2638641532E-05 after 1784 steps, step: 0.19677E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2390008052E-05 after 1785 steps, step: 0.10940E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1789361079E-05 after 1786 steps, step: 0.71496E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2019103326E-05 after 1787 steps, step: 0.17029E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2143983239E-05 after 1788 steps, step: 0.85012E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1831256778E-05 after 1789 steps, step: 0.57174E-06 mylbfgs> Energy and RMS force= -1046.325074 0.2264533926E-05 after 1790 steps, step: 0.17623E-05 mylbfgs> Energy and RMS force= -1046.325074 0.2519916438E-05 after 1791 steps, step: 0.87502E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1602597906E-05 after 1792 steps, step: 0.26096E-06 mylbfgs> Energy and RMS force= -1046.325074 0.1234003085E-05 after 1793 steps, step: 0.11582E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1371356949E-05 after 1794 steps, step: 0.10559E-05 mylbfgs> Energy and RMS force= -1046.325074 0.4264944822E-05 after 1795 steps, step: 0.24798E-05 mylbfgs> Energy and RMS force= -1046.325074 0.1260769695E-05 after 1796 steps, step: 0.54213E-06 mylbfgs> Energy and RMS force= -1046.325074 0.9608785598E-06 after 1797 steps, step: 0.19849E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0005483520 mylbfgs> Final energy is -1046.3250735723509 Plus side of path: 1798 steps. Energy= -1046.325074 time= 85.52 golden> golden a, b, c, d= 0.000000000 -2.000000000 -0.7639320227 -1.236067977 initially golden> energy at ts, C and D and diff= -1045.54118230997 -1046.01914943660 -1038.62771571592 -0.477967126631484 golden> energy at ts, C and D and diff= -1045.54118230997 -1045.91552019756 -1046.01914943721 -0.477967127237434 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.01914943682 -1045.26336794938 -0.477967126849308 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07350321054 -1046.01914943705 -0.532320900564173 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.03413779077 -1046.07350321050 -0.532320900524155 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07350321052 -1046.07443655990 -0.533254249927722 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07443655990 -1046.06283522118 -0.533254249923630 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07669231558 -1046.07443655991 -0.535510005603101 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07641367763 -1046.07669231559 -0.535510005612878 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07669231558 -1046.07623986475 -0.535510005607875 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07673005296 -1046.07669231557 -0.535547742992321 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07666350880 -1046.07673005298 -0.535547743003008 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07673005296 -1046.07673703593 -0.535554725954853 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07673703592 -1046.07672817067 -0.535554725947804 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07673747004 -1046.07673703591 -0.535555160068043 golden> energy at ts, C and D and diff= -1045.54118230997 -1046.07673581920 -1046.07673747004 -0.535555160072363 path> golden section - pushoff, energy, delta, step: -1046.07673747004 -0.535555160072363 -0.675961490998671 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1046.076738 0.4568714139 after 0 steps energy increase: -1046.07673768394 to -1039.54031621193 decreasing step to 0.10000000E-01 mylbfgs> Energy and RMS force= -1046.161545 0.2616137833 after 1 steps, step: 0.10000E-01 mylbfgs> Energy and RMS force= -1046.190638 0.1384615440 after 2 steps, step: 0.51808E-02 mylbfgs> Energy and RMS force= -1046.203963 0.9105244658E-01 after 3 steps, step: 0.58841E-02 mylbfgs> Energy and RMS force= -1046.208297 0.7165686920E-01 after 4 steps, step: 0.30945E-02 mylbfgs> Energy and RMS force= -1046.210874 0.5348785907E-01 after 5 steps, step: 0.16418E-02 mylbfgs> Energy and RMS force= -1046.216466 0.5937062806E-01 after 6 steps, step: 0.55844E-02 mylbfgs> Energy and RMS force= -1046.221851 0.7477822648E-01 after 7 steps, step: 0.67493E-02 mylbfgs> Energy and RMS force= -1046.228632 0.1424535303 after 8 steps, step: 0.18050E-01 mylbfgs> Energy and RMS force= -1046.237400 0.8270028869E-01 after 9 steps, step: 0.83330E-02 mylbfgs> Energy and RMS force= -1046.244473 0.8137532558E-01 after 10 steps, step: 0.65118E-02 mylbfgs> Energy and RMS force= -1046.255999 0.1120950241 after 11 steps, step: 0.16036E-01 mylbfgs> Energy and RMS force= -1046.270494 0.1845296001 after 12 steps, step: 0.31667E-01 mylbfgs> Energy and RMS force= -1046.287984 0.1217528325 after 13 steps, step: 0.28092E-01 mylbfgs> Energy and RMS force= -1046.303686 0.7791576063E-01 after 14 steps, step: 0.23751E-01 mylbfgs> Energy and RMS force= -1046.310945 0.1085762812 after 15 steps, step: 0.15416E-01 mylbfgs> Energy and RMS force= -1046.315357 0.7159075059E-01 after 16 steps, step: 0.58464E-02 mylbfgs> Energy and RMS force= -1046.317817 0.4553845555E-01 after 17 steps, step: 0.16763E-02 mylbfgs> Energy and RMS force= -1046.320639 0.4253479474E-01 after 18 steps, step: 0.48702E-02 mylbfgs> Energy and RMS force= -1046.322670 0.5120324833E-01 after 19 steps, step: 0.54494E-02 mylbfgs> Energy and RMS force= -1046.326198 0.5304971678E-01 after 20 steps, step: 0.12030E-01 mylbfgs> Energy and RMS force= -1046.328581 0.8498043586E-01 after 21 steps, step: 0.93629E-02 mylbfgs> Energy and RMS force= -1046.331212 0.4622075331E-01 after 22 steps, step: 0.38139E-02 mylbfgs> Energy and RMS force= -1046.333322 0.3967611757E-01 after 23 steps, step: 0.37926E-02 mylbfgs> Energy and RMS force= -1046.335416 0.4399532864E-01 after 24 steps, step: 0.58466E-02 mylbfgs> Energy and RMS force= -1046.336734 0.1138304255 after 25 steps, step: 0.15534E-01 mylbfgs> Energy and RMS force= -1046.340083 0.3972509145E-01 after 26 steps, step: 0.34417E-02 mylbfgs> Energy and RMS force= -1046.341379 0.3229806647E-01 after 27 steps, step: 0.24787E-02 mylbfgs> Energy and RMS force= -1046.343224 0.4016432646E-01 after 28 steps, step: 0.63145E-02 mylbfgs> Energy and RMS force= -1046.345614 0.6721050538E-01 after 29 steps, step: 0.99989E-02 mylbfgs> Energy and RMS force= -1046.348837 0.5154963443E-01 after 30 steps, step: 0.15057E-01 mylbfgs> Energy and RMS force= -1046.351889 0.4853338137E-01 after 31 steps, step: 0.11464E-01 mylbfgs> Energy and RMS force= -1046.355517 0.6053776214E-01 after 32 steps, step: 0.16758E-01 mylbfgs> Energy and RMS force= -1046.358412 0.5063990715E-01 after 33 steps, step: 0.76878E-02 mylbfgs> Energy and RMS force= -1046.362052 0.4958472844E-01 after 34 steps, step: 0.13158E-01 mylbfgs> Energy and RMS force= -1046.364396 0.9485285028E-01 after 35 steps, step: 0.18924E-01 mylbfgs> Energy and RMS force= -1046.367402 0.4703358621E-01 after 36 steps, step: 0.82745E-02 mylbfgs> Energy and RMS force= -1046.369596 0.4004922732E-01 after 37 steps, step: 0.80913E-02 mylbfgs> Energy and RMS force= -1046.371683 0.4004764490E-01 after 38 steps, step: 0.10010E-01 mylbfgs> Energy and RMS force= -1046.373720 0.5276071124E-01 after 39 steps, step: 0.12728E-01 mylbfgs> Energy and RMS force= -1046.375172 0.3866157385E-01 after 40 steps, step: 0.12924E-01 mylbfgs> Energy and RMS force= -1046.376082 0.2465654327E-01 after 41 steps, step: 0.17745E-02 mylbfgs> Energy and RMS force= -1046.377096 0.2835550174E-01 after 42 steps, step: 0.24920E-02 mylbfgs> Energy and RMS force= -1046.378122 0.4108065033E-01 after 43 steps, step: 0.57196E-02 mylbfgs> Energy and RMS force= -1046.379432 0.2828092657E-01 after 44 steps, step: 0.83387E-02 mylbfgs> Energy and RMS force= -1046.380416 0.2743411994E-01 after 45 steps, step: 0.80788E-02 mylbfgs> Energy and RMS force= -1046.381346 0.2913088954E-01 after 46 steps, step: 0.77543E-02 mylbfgs> Energy and RMS force= -1046.382117 0.2888131251E-01 after 47 steps, step: 0.35667E-02 mylbfgs> Energy and RMS force= -1046.382912 0.2607374172E-01 after 48 steps, step: 0.47216E-02 mylbfgs> Energy and RMS force= -1046.383508 0.2311583634E-01 after 49 steps, step: 0.30543E-02 mylbfgs> Energy and RMS force= -1046.384128 0.2591626558E-01 after 50 steps, step: 0.31123E-02 mylbfgs> Energy and RMS force= -1046.385101 0.3578477071E-01 after 51 steps, step: 0.81625E-02 mylbfgs> Energy and RMS force= -1046.385986 0.3379197489E-01 after 52 steps, step: 0.10827E-01 mylbfgs> Energy and RMS force= -1046.386658 0.2179201291E-01 after 53 steps, step: 0.28150E-02 mylbfgs> Energy and RMS force= -1046.387359 0.2357152581E-01 after 54 steps, step: 0.36236E-02 mylbfgs> Energy and RMS force= -1046.388045 0.2980444335E-01 after 55 steps, step: 0.46178E-02 mylbfgs> Energy and RMS force= -1046.389214 0.3309795046E-01 after 56 steps, step: 0.10533E-01 mylbfgs> Energy and RMS force= -1046.389747 0.5128898218E-01 after 57 steps, step: 0.10277E-01 mylbfgs> Energy and RMS force= -1046.390546 0.2157918430E-01 after 58 steps, step: 0.26705E-02 mylbfgs> Energy and RMS force= -1046.390977 0.1847452394E-01 after 59 steps, step: 0.21838E-02 mylbfgs> Energy and RMS force= -1046.391526 0.2198145153E-01 after 60 steps, step: 0.51521E-02 mylbfgs> Energy and RMS force= -1046.392500 0.2734614063E-01 after 61 steps, step: 0.95483E-02 energy increase: -1046.39250014190 to -1046.39176088316 decreasing step to 0.18512686E-02 mylbfgs> Energy and RMS force= -1046.392718 0.2370899532E-01 after 62 steps, step: 0.18513E-02 mylbfgs> Energy and RMS force= -1046.393616 0.1784302909E-01 after 63 steps, step: 0.11251E-01 mylbfgs> Energy and RMS force= -1046.394197 0.2554596683E-01 after 64 steps, step: 0.58927E-02 mylbfgs> Energy and RMS force= -1046.394938 0.1831933792E-01 after 65 steps, step: 0.84354E-02 mylbfgs> Energy and RMS force= -1046.395320 0.1707789232E-01 after 66 steps, step: 0.18731E-02 mylbfgs> Energy and RMS force= -1046.395718 0.1662753225E-01 after 67 steps, step: 0.21417E-02 mylbfgs> Energy and RMS force= -1046.396092 0.2210266420E-01 after 68 steps, step: 0.42896E-02 mylbfgs> Energy and RMS force= -1046.396535 0.1861442158E-01 after 69 steps, step: 0.68050E-02 mylbfgs> Energy and RMS force= -1046.397059 0.2073204728E-01 after 70 steps, step: 0.11179E-01 mylbfgs> Energy and RMS force= -1046.397462 0.2564296879E-01 after 71 steps, step: 0.86021E-02 mylbfgs> Energy and RMS force= -1046.397883 0.1763734067E-01 after 72 steps, step: 0.20752E-02 mylbfgs> Energy and RMS force= -1046.398391 0.1469901412E-01 after 73 steps, step: 0.41417E-02 mylbfgs> Energy and RMS force= -1046.398524 0.2835040741E-01 after 74 steps, step: 0.30623E-02 mylbfgs> Energy and RMS force= -1046.398750 0.1399450619E-01 after 75 steps, step: 0.88754E-03 mylbfgs> Energy and RMS force= -1046.398977 0.1144335019E-01 after 76 steps, step: 0.26483E-02 mylbfgs> Energy and RMS force= -1046.399151 0.1319955074E-01 after 77 steps, step: 0.31892E-02 mylbfgs> Energy and RMS force= -1046.399460 0.1521373508E-01 after 78 steps, step: 0.47718E-02 energy increase: -1046.39945972773 to -1046.39915686231 decreasing step to 0.94322819E-03 mylbfgs> Energy and RMS force= -1046.399536 0.1286051805E-01 after 79 steps, step: 0.94323E-03 mylbfgs> Energy and RMS force= -1046.399814 0.9505055392E-02 after 80 steps, step: 0.56725E-02 mylbfgs> Energy and RMS force= -1046.399965 0.1382610412E-01 after 81 steps, step: 0.28015E-02 mylbfgs> Energy and RMS force= -1046.400193 0.1179905609E-01 after 82 steps, step: 0.33921E-02 mylbfgs> Energy and RMS force= -1046.400368 0.1733441678E-01 after 83 steps, step: 0.26200E-02 mylbfgs> Energy and RMS force= -1046.400561 0.1093498211E-01 after 84 steps, step: 0.23193E-02 mylbfgs> Energy and RMS force= -1046.400721 0.1065937339E-01 after 85 steps, step: 0.17520E-02 mylbfgs> Energy and RMS force= -1046.400955 0.1514855611E-01 after 86 steps, step: 0.47538E-02 mylbfgs> Energy and RMS force= -1046.401104 0.2038542315E-01 after 87 steps, step: 0.53374E-02 mylbfgs> Energy and RMS force= -1046.401263 0.1097486460E-01 after 88 steps, step: 0.11082E-02 mylbfgs> Energy and RMS force= -1046.401429 0.1015443355E-01 after 89 steps, step: 0.27728E-02 mylbfgs> Energy and RMS force= -1046.401557 0.1282250345E-01 after 90 steps, step: 0.26056E-02 mylbfgs> Energy and RMS force= -1046.401733 0.2489052440E-01 after 91 steps, step: 0.68807E-02 mylbfgs> Energy and RMS force= -1046.401960 0.1069756465E-01 after 92 steps, step: 0.24701E-02 mylbfgs> Energy and RMS force= -1046.402100 0.1042832376E-01 after 93 steps, step: 0.18578E-02 mylbfgs> Energy and RMS force= -1046.402277 0.1342075438E-01 after 94 steps, step: 0.29744E-02 mylbfgs> Energy and RMS force= -1046.402476 0.2569019971E-01 after 95 steps, step: 0.59318E-02 mylbfgs> Energy and RMS force= -1046.402740 0.1349043971E-01 after 96 steps, step: 0.43430E-02 mylbfgs> Energy and RMS force= -1046.402953 0.1084157675E-01 after 97 steps, step: 0.39770E-02 mylbfgs> Energy and RMS force= -1046.403173 0.1496818630E-01 after 98 steps, step: 0.48739E-02 mylbfgs> Energy and RMS force= -1046.403389 0.2285146240E-01 after 99 steps, step: 0.71622E-02 mylbfgs> Energy and RMS force= -1046.403640 0.1348874740E-01 after 100 steps, step: 0.45745E-02 mylbfgs> Energy and RMS force= -1046.403883 0.1067280442E-01 after 101 steps, step: 0.43940E-02 mylbfgs> Energy and RMS force= -1046.404038 0.1464279907E-01 after 102 steps, step: 0.36185E-02 mylbfgs> Energy and RMS force= -1046.404227 0.1480380162E-01 after 103 steps, step: 0.50103E-02 mylbfgs> Energy and RMS force= -1046.404416 0.1214724245E-01 after 104 steps, step: 0.36936E-02 mylbfgs> Energy and RMS force= -1046.404618 0.1259270004E-01 after 105 steps, step: 0.45272E-02 mylbfgs> Energy and RMS force= -1046.404776 0.1295398740E-01 after 106 steps, step: 0.31117E-02 mylbfgs> Energy and RMS force= -1046.404988 0.1231146020E-01 after 107 steps, step: 0.38995E-02 mylbfgs> Energy and RMS force= -1046.405152 0.2682299761E-01 after 108 steps, step: 0.85351E-02 mylbfgs> Energy and RMS force= -1046.405391 0.1178790023E-01 after 109 steps, step: 0.31686E-02 mylbfgs> Energy and RMS force= -1046.405516 0.1014697095E-01 after 110 steps, step: 0.14376E-02 mylbfgs> Energy and RMS force= -1046.405691 0.1202109682E-01 after 111 steps, step: 0.41306E-02 mylbfgs> Energy and RMS force= -1046.405743 0.3056517693E-01 after 112 steps, step: 0.76446E-02 mylbfgs> Energy and RMS force= -1046.405963 0.1128883292E-01 after 113 steps, step: 0.11533E-02 mylbfgs> Energy and RMS force= -1046.406068 0.8403931170E-02 after 114 steps, step: 0.15249E-02 mylbfgs> Energy and RMS force= -1046.406202 0.1168842184E-01 after 115 steps, step: 0.31968E-02 mylbfgs> Energy and RMS force= -1046.406417 0.1363711308E-01 after 116 steps, step: 0.52896E-02 mylbfgs> Energy and RMS force= -1046.406763 0.2844210606E-01 after 117 steps, step: 0.12024E-01 mylbfgs> Energy and RMS force= -1046.407062 0.1766960972E-01 after 118 steps, step: 0.12528E-01 mylbfgs> Energy and RMS force= -1046.407245 0.8922935776E-02 after 119 steps, step: 0.14524E-02 mylbfgs> Energy and RMS force= -1046.407397 0.1032561921E-01 after 120 steps, step: 0.10062E-02 mylbfgs> Energy and RMS force= -1046.407563 0.1405334481E-01 after 121 steps, step: 0.37313E-02 mylbfgs> Energy and RMS force= -1046.407867 0.1815578561E-01 after 122 steps, step: 0.10142E-01 mylbfgs> Energy and RMS force= -1046.408046 0.2291772714E-01 after 123 steps, step: 0.94018E-02 mylbfgs> Energy and RMS force= -1046.408239 0.1137783482E-01 after 124 steps, step: 0.24298E-02 mylbfgs> Energy and RMS force= -1046.408387 0.1064774405E-01 after 125 steps, step: 0.27715E-02 mylbfgs> Energy and RMS force= -1046.408553 0.1388350184E-01 after 126 steps, step: 0.41281E-02 mylbfgs> Energy and RMS force= -1046.408769 0.2627115692E-01 after 127 steps, step: 0.10773E-01 mylbfgs> Energy and RMS force= -1046.409032 0.1237239802E-01 after 128 steps, step: 0.43251E-02 mylbfgs> Energy and RMS force= -1046.409174 0.1004567929E-01 after 129 steps, step: 0.20751E-02 mylbfgs> Energy and RMS force= -1046.409337 0.1141315654E-01 after 130 steps, step: 0.39872E-02 mylbfgs> Energy and RMS force= -1046.409471 0.1937139193E-01 after 131 steps, step: 0.62598E-02 mylbfgs> Energy and RMS force= -1046.409630 0.1059154767E-01 after 132 steps, step: 0.51278E-02 mylbfgs> Energy and RMS force= -1046.409750 0.8897778891E-02 after 133 steps, step: 0.31500E-02 mylbfgs> Energy and RMS force= -1046.409906 0.1239004095E-01 after 134 steps, step: 0.44053E-02 mylbfgs> Energy and RMS force= -1046.410080 0.1851577147E-01 after 135 steps, step: 0.62462E-02 mylbfgs> Energy and RMS force= -1046.410299 0.1426362971E-01 after 136 steps, step: 0.64134E-02 mylbfgs> Energy and RMS force= -1046.410512 0.1124174172E-01 after 137 steps, step: 0.50599E-02 mylbfgs> Energy and RMS force= -1046.410674 0.1906064360E-01 after 138 steps, step: 0.62181E-02 mylbfgs> Energy and RMS force= -1046.410822 0.1363463227E-01 after 139 steps, step: 0.18233E-02 mylbfgs> Energy and RMS force= -1046.410998 0.1306071310E-01 after 140 steps, step: 0.37632E-02 mylbfgs> Energy and RMS force= -1046.411206 0.1277244452E-01 after 141 steps, step: 0.71420E-02 mylbfgs> Energy and RMS force= -1046.411421 0.1710683408E-01 after 142 steps, step: 0.92599E-02 mylbfgs> Energy and RMS force= -1046.411647 0.1430603872E-01 after 143 steps, step: 0.11688E-01 mylbfgs> Energy and RMS force= -1046.411818 0.1152391662E-01 after 144 steps, step: 0.28416E-02 mylbfgs> Energy and RMS force= -1046.412010 0.1288947041E-01 after 145 steps, step: 0.32722E-02 mylbfgs> Energy and RMS force= -1046.412136 0.1347001671E-01 after 146 steps, step: 0.27801E-02 mylbfgs> Energy and RMS force= -1046.412267 0.1100865115E-01 after 147 steps, step: 0.35311E-02 mylbfgs> Energy and RMS force= -1046.412432 0.1177330845E-01 after 148 steps, step: 0.76742E-02 mylbfgs> Energy and RMS force= -1046.412527 0.1361338741E-01 after 149 steps, step: 0.57021E-02 mylbfgs> Energy and RMS force= -1046.412622 0.1018047680E-01 after 150 steps, step: 0.21200E-02 mylbfgs> Energy and RMS force= -1046.412806 0.1068709969E-01 after 151 steps, step: 0.53502E-02 mylbfgs> Energy and RMS force= -1046.412889 0.1234596959E-01 after 152 steps, step: 0.25626E-02 mylbfgs> Energy and RMS force= -1046.412993 0.8933193679E-02 after 153 steps, step: 0.29194E-02 mylbfgs> Energy and RMS force= -1046.413110 0.1004426002E-01 after 154 steps, step: 0.39024E-02 mylbfgs> Energy and RMS force= -1046.413209 0.1136661887E-01 after 155 steps, step: 0.38705E-02 mylbfgs> Energy and RMS force= -1046.413317 0.1020629572E-01 after 156 steps, step: 0.39645E-02 mylbfgs> Energy and RMS force= -1046.413430 0.1641031175E-01 after 157 steps, step: 0.71044E-02 mylbfgs> Energy and RMS force= -1046.413538 0.9553762672E-02 after 158 steps, step: 0.19492E-02 mylbfgs> Energy and RMS force= -1046.413602 0.8718289360E-02 after 159 steps, step: 0.61241E-03 mylbfgs> Energy and RMS force= -1046.413708 0.9266825090E-02 after 160 steps, step: 0.26594E-02 mylbfgs> Energy and RMS force= -1046.413753 0.1775103410E-01 after 161 steps, step: 0.48456E-02 mylbfgs> Energy and RMS force= -1046.413841 0.8230170071E-02 after 162 steps, step: 0.95872E-03 mylbfgs> Energy and RMS force= -1046.413911 0.6973568935E-02 after 163 steps, step: 0.23577E-02 mylbfgs> Energy and RMS force= -1046.413982 0.8470610440E-02 after 164 steps, step: 0.33538E-02 mylbfgs> Energy and RMS force= -1046.414101 0.1024036776E-01 after 165 steps, step: 0.49807E-02 mylbfgs> Energy and RMS force= -1046.414081 0.2765195405E-01 after 166 steps, step: 0.10982E-01 mylbfgs> Energy and RMS force= -1046.414280 0.6848212466E-02 after 167 steps, step: 0.28889E-02 mylbfgs> Energy and RMS force= -1046.414321 0.6104789963E-02 after 168 steps, step: 0.76022E-03 mylbfgs> Energy and RMS force= -1046.414405 0.7655934484E-02 after 169 steps, step: 0.16349E-02 mylbfgs> Energy and RMS force= -1046.414527 0.9519742466E-02 after 170 steps, step: 0.42393E-02 energy increase: -1046.41452659873 to -1046.41439574463 decreasing step to 0.11676304E-02 mylbfgs> Energy and RMS force= -1046.414559 0.8443548972E-02 after 171 steps, step: 0.11676E-02 mylbfgs> Energy and RMS force= -1046.414701 0.6938644432E-02 after 172 steps, step: 0.85742E-02 mylbfgs> Energy and RMS force= -1046.414813 0.1035036620E-01 after 173 steps, step: 0.50176E-02 mylbfgs> Energy and RMS force= -1046.414955 0.8462290170E-02 after 174 steps, step: 0.90817E-02 mylbfgs> Energy and RMS force= -1046.415036 0.6616314731E-02 after 175 steps, step: 0.10091E-02 mylbfgs> Energy and RMS force= -1046.415128 0.7582844241E-02 after 176 steps, step: 0.11393E-02 mylbfgs> Energy and RMS force= -1046.415196 0.1752683646E-01 after 177 steps, step: 0.38072E-02 mylbfgs> Energy and RMS force= -1046.415310 0.8631213562E-02 after 178 steps, step: 0.31830E-02 mylbfgs> Energy and RMS force= -1046.415409 0.7385123700E-02 after 179 steps, step: 0.60646E-02 mylbfgs> Energy and RMS force= -1046.415490 0.8492730958E-02 after 180 steps, step: 0.52168E-02 mylbfgs> Energy and RMS force= -1046.415520 0.2609076048E-01 after 181 steps, step: 0.11545E-01 mylbfgs> Energy and RMS force= -1046.415694 0.8214282095E-02 after 182 steps, step: 0.59270E-03 mylbfgs> Energy and RMS force= -1046.415759 0.6424520607E-02 after 183 steps, step: 0.11262E-02 mylbfgs> Energy and RMS force= -1046.415840 0.7405092466E-02 after 184 steps, step: 0.17271E-02 mylbfgs> Energy and RMS force= -1046.415966 0.8533425528E-02 after 185 steps, step: 0.46766E-02 energy increase: -1046.41596588806 to -1046.41576600086 decreasing step to 0.14060693E-02 mylbfgs> Energy and RMS force= -1046.416002 0.7695025770E-02 after 186 steps, step: 0.14061E-02 mylbfgs> Energy and RMS force= -1046.416151 0.6899637207E-02 after 187 steps, step: 0.10386E-01 mylbfgs> Energy and RMS force= -1046.416275 0.9956023621E-02 after 188 steps, step: 0.54947E-02 mylbfgs> Energy and RMS force= -1046.416363 0.1287160890E-01 after 189 steps, step: 0.79608E-02 mylbfgs> Energy and RMS force= -1046.416437 0.5794336403E-02 after 190 steps, step: 0.18179E-02 mylbfgs> Energy and RMS force= -1046.416477 0.5801722372E-02 after 191 steps, step: 0.79709E-03 mylbfgs> Energy and RMS force= -1046.416556 0.8690681098E-02 after 192 steps, step: 0.24833E-02 mylbfgs> Energy and RMS force= -1046.416622 0.1758538279E-01 after 193 steps, step: 0.69584E-02 mylbfgs> Energy and RMS force= -1046.416726 0.7660844088E-02 after 194 steps, step: 0.31281E-02 mylbfgs> Energy and RMS force= -1046.416786 0.6373226323E-02 after 195 steps, step: 0.37852E-02 mylbfgs> Energy and RMS force= -1046.416844 0.6901140699E-02 after 196 steps, step: 0.35657E-02 mylbfgs> Energy and RMS force= -1046.416954 0.1292946687E-01 after 197 steps, step: 0.69249E-02 mylbfgs> Energy and RMS force= -1046.417071 0.9675062468E-02 after 198 steps, step: 0.76754E-02 mylbfgs> Energy and RMS force= -1046.417163 0.7223052540E-02 after 199 steps, step: 0.15148E-02 mylbfgs> Energy and RMS force= -1046.417270 0.1418285311E-01 after 200 steps, step: 0.35831E-02 mylbfgs> Energy and RMS force= -1046.417351 0.1089680269E-01 after 201 steps, step: 0.29161E-02 mylbfgs> Energy and RMS force= -1046.417410 0.8303176486E-02 after 202 steps, step: 0.19595E-02 mylbfgs> Energy and RMS force= -1046.417559 0.7705029246E-02 after 203 steps, step: 0.10079E-01 mylbfgs> Energy and RMS force= -1046.417607 0.1450422835E-01 after 204 steps, step: 0.57871E-02 mylbfgs> Energy and RMS force= -1046.417678 0.9118078557E-02 after 205 steps, step: 0.14903E-02 mylbfgs> Energy and RMS force= -1046.417815 0.6903363690E-02 after 206 steps, step: 0.48816E-02 mylbfgs> Energy and RMS force= -1046.417877 0.7205753036E-02 after 207 steps, step: 0.29675E-02 mylbfgs> Energy and RMS force= -1046.417816 0.3170388795E-01 after 208 steps, step: 0.94350E-02 mylbfgs> Energy and RMS force= -1046.418019 0.7021848712E-02 after 209 steps, step: 0.12568E-02 mylbfgs> Energy and RMS force= -1046.418056 0.5030603291E-02 after 210 steps, step: 0.49655E-03 mylbfgs> Energy and RMS force= -1046.418130 0.6640447670E-02 after 211 steps, step: 0.34863E-02 mylbfgs> Energy and RMS force= -1046.418220 0.7529752035E-02 after 212 steps, step: 0.39969E-02 mylbfgs> Energy and RMS force= -1046.418250 0.3036306760E-01 after 213 steps, step: 0.14781E-01 mylbfgs> Energy and RMS force= -1046.418475 0.7695205202E-02 after 214 steps, step: 0.21828E-02 mylbfgs> Energy and RMS force= -1046.418528 0.5514413232E-02 after 215 steps, step: 0.45164E-03 mylbfgs> Energy and RMS force= -1046.418623 0.8003473500E-02 after 216 steps, step: 0.40244E-02 mylbfgs> Energy and RMS force= -1046.418683 0.2060373654E-01 after 217 steps, step: 0.76296E-02 mylbfgs> Energy and RMS force= -1046.418804 0.9996500022E-02 after 218 steps, step: 0.23189E-02 mylbfgs> Energy and RMS force= -1046.418912 0.6861519527E-02 after 219 steps, step: 0.51574E-02 mylbfgs> Energy and RMS force= -1046.418985 0.7786148227E-02 after 220 steps, step: 0.47514E-02 mylbfgs> Energy and RMS force= -1046.419144 0.8364897873E-02 after 221 steps, step: 0.78807E-02 energy increase: -1046.41914437520 to -1046.41900104246 decreasing step to 0.20370335E-02 mylbfgs> Energy and RMS force= -1046.419183 0.8410742453E-02 after 222 steps, step: 0.20370E-02 mylbfgs> Energy and RMS force= -1046.419395 0.8161030856E-02 after 223 steps, step: 0.14957E-01 mylbfgs> Energy and RMS force= -1046.419427 0.2553607875E-01 after 224 steps, step: 0.12990E-01 mylbfgs> Energy and RMS force= -1046.419604 0.7702594497E-02 after 225 steps, step: 0.99380E-03 mylbfgs> Energy and RMS force= -1046.419663 0.5388686266E-02 after 226 steps, step: 0.10599E-02 mylbfgs> Energy and RMS force= -1046.419720 0.6192611433E-02 after 227 steps, step: 0.17266E-02 mylbfgs> Energy and RMS force= -1046.419856 0.1061052952E-01 after 228 steps, step: 0.45003E-02 mylbfgs> Energy and RMS force= -1046.419914 0.1619986819E-01 after 229 steps, step: 0.13276E-01 mylbfgs> Energy and RMS force= -1046.420019 0.5560115518E-02 after 230 steps, step: 0.12520E-02 mylbfgs> Energy and RMS force= -1046.420059 0.5149016365E-02 after 231 steps, step: 0.15277E-02 mylbfgs> Energy and RMS force= -1046.420117 0.6372311021E-02 after 232 steps, step: 0.38040E-02 mylbfgs> Energy and RMS force= -1046.420129 0.2261633231E-01 after 233 steps, step: 0.86333E-02 mylbfgs> Energy and RMS force= -1046.420262 0.6625703239E-02 after 234 steps, step: 0.11023E-02 mylbfgs> Energy and RMS force= -1046.420306 0.5170722461E-02 after 235 steps, step: 0.91964E-03 mylbfgs> Energy and RMS force= -1046.420361 0.5879491360E-02 after 236 steps, step: 0.23421E-02 mylbfgs> Energy and RMS force= -1046.420413 0.1387252680E-01 after 237 steps, step: 0.52171E-02 mylbfgs> Energy and RMS force= -1046.420490 0.6699327726E-02 after 238 steps, step: 0.31399E-02 mylbfgs> Energy and RMS force= -1046.420552 0.5166155867E-02 after 239 steps, step: 0.34494E-02 mylbfgs> Energy and RMS force= -1046.420607 0.6301864557E-02 after 240 steps, step: 0.34712E-02 mylbfgs> Energy and RMS force= -1046.420687 0.1430502488E-01 after 241 steps, step: 0.72165E-02 mylbfgs> Energy and RMS force= -1046.420789 0.7183842124E-02 after 242 steps, step: 0.58726E-02 mylbfgs> Energy and RMS force= -1046.420853 0.5486123778E-02 after 243 steps, step: 0.20334E-02 mylbfgs> Energy and RMS force= -1046.420929 0.7401476163E-02 after 244 steps, step: 0.34498E-02 mylbfgs> Energy and RMS force= -1046.420971 0.1219014642E-01 after 245 steps, step: 0.49669E-02 mylbfgs> Energy and RMS force= -1046.421031 0.6386469648E-02 after 246 steps, step: 0.13064E-02 mylbfgs> Energy and RMS force= -1046.421098 0.5453603713E-02 after 247 steps, step: 0.37266E-02 mylbfgs> Energy and RMS force= -1046.421143 0.6138081785E-02 after 248 steps, step: 0.33124E-02 mylbfgs> Energy and RMS force= -1046.421164 0.1923270127E-01 after 249 steps, step: 0.76667E-02 mylbfgs> Energy and RMS force= -1046.421263 0.5367171636E-02 after 250 steps, step: 0.16657E-02 mylbfgs> Energy and RMS force= -1046.421290 0.3959972257E-02 after 251 steps, step: 0.35245E-03 mylbfgs> Energy and RMS force= -1046.421328 0.5122439015E-02 after 252 steps, step: 0.14983E-02 mylbfgs> Energy and RMS force= -1046.421385 0.7294799299E-02 after 253 steps, step: 0.32815E-02 mylbfgs> Energy and RMS force= -1046.421436 0.1065379579E-01 after 254 steps, step: 0.77262E-02 mylbfgs> Energy and RMS force= -1046.421493 0.4527623158E-02 after 255 steps, step: 0.12759E-02 mylbfgs> Energy and RMS force= -1046.421523 0.4812582245E-02 after 256 steps, step: 0.11585E-02 mylbfgs> Energy and RMS force= -1046.421562 0.5670804501E-02 after 257 steps, step: 0.21055E-02 mylbfgs> Energy and RMS force= -1046.421588 0.1612225118E-01 after 258 steps, step: 0.62705E-02 mylbfgs> Energy and RMS force= -1046.421666 0.5729769280E-02 after 259 steps, step: 0.16932E-02 mylbfgs> Energy and RMS force= -1046.421699 0.4592347738E-02 after 260 steps, step: 0.11447E-02 mylbfgs> Energy and RMS force= -1046.421742 0.5658845172E-02 after 261 steps, step: 0.26874E-02 mylbfgs> Energy and RMS force= -1046.421809 0.6545184542E-02 after 262 steps, step: 0.44262E-02 mylbfgs> Energy and RMS force= -1046.421724 0.2819897277E-01 after 263 steps, step: 0.11428E-01 mylbfgs> Energy and RMS force= -1046.421919 0.5455430348E-02 after 264 steps, step: 0.19906E-02 mylbfgs> Energy and RMS force= -1046.421943 0.4004926932E-02 after 265 steps, step: 0.29680E-03 mylbfgs> Energy and RMS force= -1046.421991 0.5116122391E-02 after 266 steps, step: 0.25486E-02 mylbfgs> Energy and RMS force= -1046.422048 0.6570808157E-02 after 267 steps, step: 0.36612E-02 mylbfgs> Energy and RMS force= -1046.422074 0.1625527910E-01 after 268 steps, step: 0.10992E-01 mylbfgs> Energy and RMS force= -1046.422167 0.5033651806E-02 after 269 steps, step: 0.68303E-03 mylbfgs> Energy and RMS force= -1046.422195 0.4347769770E-02 after 270 steps, step: 0.42309E-03 mylbfgs> Energy and RMS force= -1046.422236 0.5621044003E-02 after 271 steps, step: 0.22816E-02 mylbfgs> Energy and RMS force= -1046.422274 0.1183351467E-01 after 272 steps, step: 0.44909E-02 mylbfgs> Energy and RMS force= -1046.422329 0.5859160555E-02 after 273 steps, step: 0.29081E-02 mylbfgs> Energy and RMS force= -1046.422372 0.4610870100E-02 after 274 steps, step: 0.33743E-02 mylbfgs> Energy and RMS force= -1046.422408 0.5412828099E-02 after 275 steps, step: 0.29249E-02 mylbfgs> Energy and RMS force= -1046.422469 0.7880839594E-02 after 276 steps, step: 0.54328E-02 mylbfgs> Energy and RMS force= -1046.422511 0.1053457423E-01 after 277 steps, step: 0.72958E-02 mylbfgs> Energy and RMS force= -1046.422563 0.4686789649E-02 after 278 steps, step: 0.91023E-03 mylbfgs> Energy and RMS force= -1046.422598 0.5088265053E-02 after 279 steps, step: 0.64967E-03 mylbfgs> Energy and RMS force= -1046.422639 0.6220720863E-02 after 280 steps, step: 0.17919E-02 mylbfgs> Energy and RMS force= -1046.422704 0.1198338333E-01 after 281 steps, step: 0.66722E-02 mylbfgs> Energy and RMS force= -1046.422774 0.5655202102E-02 after 282 steps, step: 0.58730E-02 mylbfgs> Energy and RMS force= -1046.422810 0.4209749789E-02 after 283 steps, step: 0.25694E-02 mylbfgs> Energy and RMS force= -1046.422853 0.6133120663E-02 after 284 steps, step: 0.42987E-02 mylbfgs> Energy and RMS force= -1046.422885 0.8218549198E-02 after 285 steps, step: 0.35269E-02 mylbfgs> Energy and RMS force= -1046.422922 0.5750540111E-02 after 286 steps, step: 0.13909E-02 mylbfgs> Energy and RMS force= -1046.422985 0.5377760895E-02 after 287 steps, step: 0.33229E-02 mylbfgs> Energy and RMS force= -1046.423017 0.6688028181E-02 after 288 steps, step: 0.22637E-02 mylbfgs> Energy and RMS force= -1046.423064 0.6231246570E-02 after 289 steps, step: 0.34310E-02 mylbfgs> Energy and RMS force= -1046.423090 0.1762988678E-01 after 290 steps, step: 0.92121E-02 mylbfgs> Energy and RMS force= -1046.423183 0.5083849676E-02 after 291 steps, step: 0.16822E-02 mylbfgs> Energy and RMS force= -1046.423211 0.4008647637E-02 after 292 steps, step: 0.50644E-03 mylbfgs> Energy and RMS force= -1046.423260 0.5482593061E-02 after 293 steps, step: 0.30890E-02 mylbfgs> Energy and RMS force= -1046.423273 0.1394482819E-01 after 294 steps, step: 0.51122E-02 mylbfgs> Energy and RMS force= -1046.423322 0.5447543720E-02 after 295 steps, step: 0.72383E-03 mylbfgs> Energy and RMS force= -1046.423349 0.3665609334E-02 after 296 steps, step: 0.17088E-02 mylbfgs> Energy and RMS force= -1046.423382 0.5269341778E-02 after 297 steps, step: 0.31139E-02 mylbfgs> Energy and RMS force= -1046.423428 0.5791279232E-02 after 298 steps, step: 0.38700E-02 mylbfgs> Energy and RMS force= -1046.423507 0.1052371742E-01 after 299 steps, step: 0.82108E-02 mylbfgs> Energy and RMS force= -1046.423538 0.1180818218E-01 after 300 steps, step: 0.90877E-02 mylbfgs> Energy and RMS force= -1046.423593 0.4002625211E-02 after 301 steps, step: 0.35059E-02 mylbfgs> Energy and RMS force= -1046.423612 0.3724359886E-02 after 302 steps, step: 0.84269E-03 mylbfgs> Energy and RMS force= -1046.423646 0.5066724569E-02 after 303 steps, step: 0.10536E-02 mylbfgs> Energy and RMS force= -1046.423699 0.6266456658E-02 after 304 steps, step: 0.40448E-02 mylbfgs> Energy and RMS force= -1046.423683 0.1805953004E-01 after 305 steps, step: 0.10364E-01 mylbfgs> Energy and RMS force= -1046.423781 0.5078893035E-02 after 306 steps, step: 0.41629E-03 mylbfgs> Energy and RMS force= -1046.423807 0.3705393103E-02 after 307 steps, step: 0.15274E-02 mylbfgs> Energy and RMS force= -1046.423850 0.5652240430E-02 after 308 steps, step: 0.44147E-02 mylbfgs> Energy and RMS force= -1046.423895 0.7486144261E-02 after 309 steps, step: 0.45292E-02 mylbfgs> Energy and RMS force= -1046.423937 0.1011833407E-01 after 310 steps, step: 0.86059E-02 mylbfgs> Energy and RMS force= -1046.423987 0.4398770300E-02 after 311 steps, step: 0.75587E-03 mylbfgs> Energy and RMS force= -1046.424018 0.4921983607E-02 after 312 steps, step: 0.92795E-03 mylbfgs> Energy and RMS force= -1046.424049 0.5894215358E-02 after 313 steps, step: 0.12892E-02 mylbfgs> Energy and RMS force= -1046.424116 0.6353676724E-02 after 314 steps, step: 0.53218E-02 mylbfgs> Energy and RMS force= -1046.424053 0.2364743604E-01 after 315 steps, step: 0.12287E-01 mylbfgs> Energy and RMS force= -1046.424209 0.5212276827E-02 after 316 steps, step: 0.10246E-02 mylbfgs> Energy and RMS force= -1046.424236 0.3742257150E-02 after 317 steps, step: 0.15730E-02 mylbfgs> Energy and RMS force= -1046.424286 0.5410208776E-02 after 318 steps, step: 0.52990E-02 mylbfgs> Energy and RMS force= -1046.424338 0.5879457735E-02 after 319 steps, step: 0.46353E-02 mylbfgs> Energy and RMS force= -1046.424239 0.2721426490E-01 after 320 steps, step: 0.14941E-01 mylbfgs> Energy and RMS force= -1046.424444 0.4901585968E-02 after 321 steps, step: 0.47112E-02 mylbfgs> Energy and RMS force= -1046.424467 0.3604284324E-02 after 322 steps, step: 0.60946E-03 mylbfgs> Energy and RMS force= -1046.424516 0.4881698370E-02 after 323 steps, step: 0.23668E-02 mylbfgs> Energy and RMS force= -1046.424563 0.6438860695E-02 after 324 steps, step: 0.41664E-02 mylbfgs> Energy and RMS force= -1046.424621 0.7018197447E-02 after 325 steps, step: 0.11111E-01 mylbfgs> Energy and RMS force= -1046.424670 0.4632107115E-02 after 326 steps, step: 0.29068E-02 mylbfgs> Energy and RMS force= -1046.424710 0.5411267504E-02 after 327 steps, step: 0.24566E-02 mylbfgs> Energy and RMS force= -1046.424756 0.6477125743E-02 after 328 steps, step: 0.36603E-02 mylbfgs> Energy and RMS force= -1046.424807 0.8355433288E-02 after 329 steps, step: 0.65409E-02 mylbfgs> Energy and RMS force= -1046.424855 0.4611821296E-02 after 330 steps, step: 0.21931E-02 mylbfgs> Energy and RMS force= -1046.424890 0.4905486214E-02 after 331 steps, step: 0.22169E-02 mylbfgs> Energy and RMS force= -1046.424929 0.5273966245E-02 after 332 steps, step: 0.36145E-02 mylbfgs> Energy and RMS force= -1046.424920 0.1576855583E-01 after 333 steps, step: 0.92256E-02 mylbfgs> Energy and RMS force= -1046.424998 0.3865103491E-02 after 334 steps, step: 0.95141E-03 mylbfgs> Energy and RMS force= -1046.425013 0.3169402111E-02 after 335 steps, step: 0.42052E-03 mylbfgs> Energy and RMS force= -1046.425043 0.4095163448E-02 after 336 steps, step: 0.21448E-02 mylbfgs> Energy and RMS force= -1046.425077 0.5632476502E-02 after 337 steps, step: 0.31051E-02 mylbfgs> Energy and RMS force= -1046.425103 0.6267815192E-02 after 338 steps, step: 0.56820E-02 mylbfgs> Energy and RMS force= -1046.425128 0.2994101977E-02 after 339 steps, step: 0.46575E-03 mylbfgs> Energy and RMS force= -1046.425146 0.3542510758E-02 after 340 steps, step: 0.63807E-03 mylbfgs> Energy and RMS force= -1046.425167 0.4269311972E-02 after 341 steps, step: 0.17120E-02 mylbfgs> Energy and RMS force= -1046.425174 0.1139800596E-01 after 342 steps, step: 0.48731E-02 mylbfgs> Energy and RMS force= -1046.425216 0.3490915497E-02 after 343 steps, step: 0.95301E-03 mylbfgs> Energy and RMS force= -1046.425229 0.2815984932E-02 after 344 steps, step: 0.86552E-03 mylbfgs> Energy and RMS force= -1046.425250 0.3946497667E-02 after 345 steps, step: 0.21461E-02 mylbfgs> Energy and RMS force= -1046.425281 0.4672440226E-02 after 346 steps, step: 0.31149E-02 mylbfgs> Energy and RMS force= -1046.425270 0.1518162825E-01 after 347 steps, step: 0.70901E-02 mylbfgs> Energy and RMS force= -1046.425339 0.3930096193E-02 after 348 steps, step: 0.40856E-03 mylbfgs> Energy and RMS force= -1046.425355 0.2783054255E-02 after 349 steps, step: 0.28587E-03 mylbfgs> Energy and RMS force= -1046.425380 0.3945213968E-02 after 350 steps, step: 0.17336E-02 mylbfgs> Energy and RMS force= -1046.425409 0.4433109425E-02 after 351 steps, step: 0.28739E-02 mylbfgs> Energy and RMS force= -1046.425379 0.1649395675E-01 after 352 steps, step: 0.80182E-02 mylbfgs> Energy and RMS force= -1046.425459 0.3405928153E-02 after 353 steps, step: 0.11075E-02 mylbfgs> Energy and RMS force= -1046.425471 0.2588598506E-02 after 354 steps, step: 0.39209E-03 mylbfgs> Energy and RMS force= -1046.425496 0.3788990677E-02 after 355 steps, step: 0.22562E-02 mylbfgs> Energy and RMS force= -1046.425521 0.4716863310E-02 after 356 steps, step: 0.27260E-02 mylbfgs> Energy and RMS force= -1046.425540 0.7812366319E-02 after 357 steps, step: 0.65153E-02 mylbfgs> Energy and RMS force= -1046.425571 0.2998301780E-02 after 358 steps, step: 0.31705E-03 mylbfgs> Energy and RMS force= -1046.425586 0.3334031724E-02 after 359 steps, step: 0.30576E-03 mylbfgs> Energy and RMS force= -1046.425606 0.4255877640E-02 after 360 steps, step: 0.14482E-02 mylbfgs> Energy and RMS force= -1046.425630 0.8196358805E-02 after 361 steps, step: 0.38079E-02 mylbfgs> Energy and RMS force= -1046.425660 0.3627292687E-02 after 362 steps, step: 0.30931E-02 mylbfgs> Energy and RMS force= -1046.425677 0.2750494766E-02 after 363 steps, step: 0.19259E-02 mylbfgs> Energy and RMS force= -1046.425695 0.3691311213E-02 after 364 steps, step: 0.23493E-02 mylbfgs> Energy and RMS force= -1046.425714 0.5253559437E-02 after 365 steps, step: 0.27909E-02 mylbfgs> Energy and RMS force= -1046.425738 0.3786130310E-02 after 366 steps, step: 0.28396E-02 mylbfgs> Energy and RMS force= -1046.425760 0.3026520961E-02 after 367 steps, step: 0.14028E-02 mylbfgs> Energy and RMS force= -1046.425780 0.4690254739E-02 after 368 steps, step: 0.19447E-02 mylbfgs> Energy and RMS force= -1046.425797 0.4111728778E-02 after 369 steps, step: 0.96156E-03 mylbfgs> Energy and RMS force= -1046.425818 0.3619426602E-02 after 370 steps, step: 0.20337E-02 mylbfgs> Energy and RMS force= -1046.425842 0.4873919488E-02 after 371 steps, step: 0.41336E-02 mylbfgs> Energy and RMS force= -1046.425861 0.4034865442E-02 after 372 steps, step: 0.32136E-02 mylbfgs> Energy and RMS force= -1046.425877 0.3546168452E-02 after 373 steps, step: 0.14786E-02 mylbfgs> Energy and RMS force= -1046.425901 0.4292868262E-02 after 374 steps, step: 0.30921E-02 mylbfgs> Energy and RMS force= -1046.425914 0.4814701074E-02 after 375 steps, step: 0.12956E-02 mylbfgs> Energy and RMS force= -1046.425926 0.3240806475E-02 after 376 steps, step: 0.20506E-03 mylbfgs> Energy and RMS force= -1046.425946 0.3020585624E-02 after 377 steps, step: 0.13495E-02 mylbfgs> Energy and RMS force= -1046.425958 0.3174018429E-02 after 378 steps, step: 0.16658E-02 mylbfgs> Energy and RMS force= -1046.425969 0.7076429454E-02 after 379 steps, step: 0.48559E-02 mylbfgs> Energy and RMS force= -1046.425990 0.2751588522E-02 after 380 steps, step: 0.11574E-02 mylbfgs> Energy and RMS force= -1046.425999 0.2620151589E-02 after 381 steps, step: 0.33264E-03 mylbfgs> Energy and RMS force= -1046.426015 0.3198050243E-02 after 382 steps, step: 0.13710E-02 mylbfgs> Energy and RMS force= -1046.426026 0.6558682495E-02 after 383 steps, step: 0.24899E-02 mylbfgs> Energy and RMS force= -1046.426044 0.3016459843E-02 after 384 steps, step: 0.11436E-02 mylbfgs> Energy and RMS force= -1046.426056 0.2289952432E-02 after 385 steps, step: 0.12771E-02 mylbfgs> Energy and RMS force= -1046.426066 0.2872369361E-02 after 386 steps, step: 0.15015E-02 mylbfgs> Energy and RMS force= -1046.426083 0.4089146508E-02 after 387 steps, step: 0.25495E-02 mylbfgs> Energy and RMS force= -1046.426098 0.3985957663E-02 after 388 steps, step: 0.38355E-02 mylbfgs> Energy and RMS force= -1046.426110 0.2099834753E-02 after 389 steps, step: 0.23126E-03 mylbfgs> Energy and RMS force= -1046.426120 0.2371346519E-02 after 390 steps, step: 0.32186E-03 mylbfgs> Energy and RMS force= -1046.426128 0.2848731579E-02 after 391 steps, step: 0.79695E-03 mylbfgs> Energy and RMS force= -1046.426140 0.2602932833E-02 after 392 steps, step: 0.20511E-02 mylbfgs> Energy and RMS force= -1046.426149 0.2485133053E-02 after 393 steps, step: 0.14083E-02 mylbfgs> Energy and RMS force= -1046.426158 0.2490630274E-02 after 394 steps, step: 0.14433E-02 mylbfgs> Energy and RMS force= -1046.426169 0.2737403161E-02 after 395 steps, step: 0.14707E-02 mylbfgs> Energy and RMS force= -1046.426179 0.4555145407E-02 after 396 steps, step: 0.22861E-02 mylbfgs> Energy and RMS force= -1046.426191 0.2201562535E-02 after 397 steps, step: 0.83793E-03 mylbfgs> Energy and RMS force= -1046.426198 0.2063514415E-02 after 398 steps, step: 0.28944E-03 mylbfgs> Energy and RMS force= -1046.426207 0.2455822995E-02 after 399 steps, step: 0.85291E-03 mylbfgs> Energy and RMS force= -1046.426213 0.6101918149E-02 after 400 steps, step: 0.25190E-02 mylbfgs> Energy and RMS force= -1046.426227 0.2493251548E-02 after 401 steps, step: 0.68325E-03 mylbfgs> Energy and RMS force= -1046.426236 0.2082754157E-02 after 402 steps, step: 0.10411E-02 mylbfgs> Energy and RMS force= -1046.426246 0.2643302623E-02 after 403 steps, step: 0.15991E-02 mylbfgs> Energy and RMS force= -1046.426261 0.3301932392E-02 after 404 steps, step: 0.23657E-02 mylbfgs> Energy and RMS force= -1046.426262 0.7359183021E-02 after 405 steps, step: 0.48236E-02 mylbfgs> Energy and RMS force= -1046.426283 0.2033506731E-02 after 406 steps, step: 0.11714E-02 mylbfgs> Energy and RMS force= -1046.426289 0.1901545986E-02 after 407 steps, step: 0.30462E-03 mylbfgs> Energy and RMS force= -1046.426299 0.2546232146E-02 after 408 steps, step: 0.70464E-03 mylbfgs> Energy and RMS force= -1046.426311 0.4196615731E-02 after 409 steps, step: 0.20836E-02 mylbfgs> Energy and RMS force= -1046.426323 0.2658960767E-02 after 410 steps, step: 0.29670E-02 mylbfgs> Energy and RMS force= -1046.426332 0.1887296854E-02 after 411 steps, step: 0.12370E-02 mylbfgs> Energy and RMS force= -1046.426343 0.2895310057E-02 after 412 steps, step: 0.22136E-02 mylbfgs> Energy and RMS force= -1046.426351 0.3932453123E-02 after 413 steps, step: 0.16689E-02 mylbfgs> Energy and RMS force= -1046.426361 0.2876780699E-02 after 414 steps, step: 0.91480E-03 mylbfgs> Energy and RMS force= -1046.426376 0.2859964866E-02 after 415 steps, step: 0.18192E-02 mylbfgs> Energy and RMS force= -1046.426381 0.3393634049E-02 after 416 steps, step: 0.98431E-03 mylbfgs> Energy and RMS force= -1046.426386 0.2288206098E-02 after 417 steps, step: 0.18161E-03 mylbfgs> Energy and RMS force= -1046.426397 0.1750558495E-02 after 418 steps, step: 0.15554E-02 mylbfgs> Energy and RMS force= -1046.426402 0.1895594906E-02 after 419 steps, step: 0.11359E-02 mylbfgs> Energy and RMS force= -1046.426405 0.6236833030E-02 after 420 steps, step: 0.28737E-02 mylbfgs> Energy and RMS force= -1046.426418 0.1779638741E-02 after 421 steps, step: 0.68289E-03 mylbfgs> Energy and RMS force= -1046.426422 0.1413043316E-02 after 422 steps, step: 0.18380E-03 mylbfgs> Energy and RMS force= -1046.426428 0.1809913591E-02 after 423 steps, step: 0.48136E-03 mylbfgs> Energy and RMS force= -1046.426437 0.2479007715E-02 after 424 steps, step: 0.12102E-02 mylbfgs> Energy and RMS force= -1046.426442 0.4080476412E-02 after 425 steps, step: 0.28581E-02 mylbfgs> Energy and RMS force= -1046.426450 0.1503389431E-02 after 426 steps, step: 0.34554E-03 mylbfgs> Energy and RMS force= -1046.426454 0.1582659123E-02 after 427 steps, step: 0.34484E-03 mylbfgs> Energy and RMS force= -1046.426460 0.2113540901E-02 after 428 steps, step: 0.87593E-03 mylbfgs> Energy and RMS force= -1046.426467 0.4770325850E-02 after 429 steps, step: 0.22111E-02 mylbfgs> Energy and RMS force= -1046.426477 0.2219418194E-02 after 430 steps, step: 0.10604E-02 mylbfgs> Energy and RMS force= -1046.426483 0.1750210045E-02 after 431 steps, step: 0.82282E-03 mylbfgs> Energy and RMS force= -1046.426490 0.2063988110E-02 after 432 steps, step: 0.11102E-02 mylbfgs> Energy and RMS force= -1046.426498 0.3271099451E-02 after 433 steps, step: 0.19318E-02 mylbfgs> Energy and RMS force= -1046.426508 0.2444548923E-02 after 434 steps, step: 0.22890E-02 mylbfgs> Energy and RMS force= -1046.426516 0.1765054743E-02 after 435 steps, step: 0.90481E-03 mylbfgs> Energy and RMS force= -1046.426523 0.2761714793E-02 after 436 steps, step: 0.12096E-02 mylbfgs> Energy and RMS force= -1046.426529 0.2306677213E-02 after 437 steps, step: 0.62649E-03 mylbfgs> Energy and RMS force= -1046.426535 0.2259212487E-02 after 438 steps, step: 0.80610E-03 mylbfgs> Energy and RMS force= -1046.426547 0.3087041024E-02 after 439 steps, step: 0.25082E-02 mylbfgs> Energy and RMS force= -1046.426550 0.4351860560E-02 after 440 steps, step: 0.23106E-02 mylbfgs> Energy and RMS force= -1046.426557 0.1947879542E-02 after 441 steps, step: 0.32813E-03 mylbfgs> Energy and RMS force= -1046.426562 0.1492741992E-02 after 442 steps, step: 0.30791E-03 mylbfgs> Energy and RMS force= -1046.426567 0.1975979095E-02 after 443 steps, step: 0.96828E-03 mylbfgs> Energy and RMS force= -1046.426575 0.2049421175E-02 after 444 steps, step: 0.14531E-02 mylbfgs> Energy and RMS force= -1046.426570 0.8123850882E-02 after 445 steps, step: 0.36672E-02 mylbfgs> Energy and RMS force= -1046.426589 0.1851698263E-02 after 446 steps, step: 0.27256E-03 mylbfgs> Energy and RMS force= -1046.426593 0.1261632050E-02 after 447 steps, step: 0.15837E-03 mylbfgs> Energy and RMS force= -1046.426599 0.1690025261E-02 after 448 steps, step: 0.10114E-02 mylbfgs> Energy and RMS force= -1046.426607 0.1961885561E-02 after 449 steps, step: 0.14125E-02 mylbfgs> Energy and RMS force= -1046.426601 0.7455444699E-02 after 450 steps, step: 0.43725E-02 mylbfgs> Energy and RMS force= -1046.426620 0.1512594459E-02 after 451 steps, step: 0.10403E-02 mylbfgs> Energy and RMS force= -1046.426623 0.1321245817E-02 after 452 steps, step: 0.88221E-04 mylbfgs> Energy and RMS force= -1046.426630 0.1711265770E-02 after 453 steps, step: 0.90472E-03 mylbfgs> Energy and RMS force= -1046.426632 0.4737277431E-02 after 454 steps, step: 0.15445E-02 mylbfgs> Energy and RMS force= -1046.426640 0.1823202326E-02 after 455 steps, step: 0.75681E-03 mylbfgs> Energy and RMS force= -1046.426644 0.1308063893E-02 after 456 steps, step: 0.83120E-03 mylbfgs> Energy and RMS force= -1046.426649 0.1731123689E-02 after 457 steps, step: 0.12103E-02 mylbfgs> Energy and RMS force= -1046.426656 0.1921679503E-02 after 458 steps, step: 0.16043E-02 mylbfgs> Energy and RMS force= -1046.426644 0.8658188160E-02 after 459 steps, step: 0.32449E-02 mylbfgs> Energy and RMS force= -1046.426666 0.1550964818E-02 after 460 steps, step: 0.96039E-03 mylbfgs> Energy and RMS force= -1046.426668 0.1186359000E-02 after 461 steps, step: 0.13492E-03 mylbfgs> Energy and RMS force= -1046.426674 0.1630330065E-02 after 462 steps, step: 0.53987E-03 mylbfgs> Energy and RMS force= -1046.426680 0.1920694665E-02 after 463 steps, step: 0.11774E-02 mylbfgs> Energy and RMS force= -1046.426675 0.6589852260E-02 after 464 steps, step: 0.35186E-02 mylbfgs> Energy and RMS force= -1046.426690 0.1390764271E-02 after 465 steps, step: 0.42011E-03 mylbfgs> Energy and RMS force= -1046.426692 0.1181317166E-02 after 466 steps, step: 0.23007E-03 mylbfgs> Energy and RMS force= -1046.426697 0.1654628036E-02 after 467 steps, step: 0.10811E-02 mylbfgs> Energy and RMS force= -1046.426703 0.2284433592E-02 after 468 steps, step: 0.13142E-02 mylbfgs> Energy and RMS force= -1046.426707 0.2795691608E-02 after 469 steps, step: 0.23532E-02 mylbfgs> Energy and RMS force= -1046.426712 0.1229386055E-02 after 470 steps, step: 0.17247E-03 mylbfgs> Energy and RMS force= -1046.426715 0.1453035374E-02 after 471 steps, step: 0.16619E-03 mylbfgs> Energy and RMS force= -1046.426718 0.1761595553E-02 after 472 steps, step: 0.53057E-03 mylbfgs> Energy and RMS force= -1046.426722 0.4134209890E-02 after 473 steps, step: 0.18766E-02 mylbfgs> Energy and RMS force= -1046.426729 0.1582761971E-02 after 474 steps, step: 0.11325E-02 mylbfgs> Energy and RMS force= -1046.426733 0.1236481863E-02 after 475 steps, step: 0.76340E-03 mylbfgs> Energy and RMS force= -1046.426737 0.1610915309E-02 after 476 steps, step: 0.11596E-02 mylbfgs> Energy and RMS force= -1046.426741 0.2127279399E-02 after 477 steps, step: 0.12300E-02 mylbfgs> Energy and RMS force= -1046.426745 0.1926157860E-02 after 478 steps, step: 0.16778E-02 mylbfgs> Energy and RMS force= -1046.426749 0.1144505811E-02 after 479 steps, step: 0.17368E-03 mylbfgs> Energy and RMS force= -1046.426752 0.1510382647E-02 after 480 steps, step: 0.23075E-03 mylbfgs> Energy and RMS force= -1046.426755 0.1895057381E-02 after 481 steps, step: 0.51496E-03 mylbfgs> Energy and RMS force= -1046.426760 0.2174030669E-02 after 482 steps, step: 0.17447E-02 mylbfgs> Energy and RMS force= -1046.426764 0.1555042185E-02 after 483 steps, step: 0.13442E-02 mylbfgs> Energy and RMS force= -1046.426768 0.1491276530E-02 after 484 steps, step: 0.10029E-02 mylbfgs> Energy and RMS force= -1046.426771 0.1739087110E-02 after 485 steps, step: 0.10629E-02 mylbfgs> Energy and RMS force= -1046.426775 0.2651309823E-02 after 486 steps, step: 0.14476E-02 mylbfgs> Energy and RMS force= -1046.426780 0.1469745868E-02 after 487 steps, step: 0.55235E-03 mylbfgs> Energy and RMS force= -1046.426783 0.1245995348E-02 after 488 steps, step: 0.29375E-03 mylbfgs> Energy and RMS force= -1046.426785 0.1533914985E-02 after 489 steps, step: 0.39361E-03 mylbfgs> Energy and RMS force= -1046.426789 0.2402903441E-02 after 490 steps, step: 0.11932E-02 mylbfgs> Energy and RMS force= -1046.426793 0.1470437327E-02 after 491 steps, step: 0.11278E-02 mylbfgs> Energy and RMS force= -1046.426796 0.1229443884E-02 after 492 steps, step: 0.95609E-03 mylbfgs> Energy and RMS force= -1046.426799 0.1704049885E-02 after 493 steps, step: 0.11913E-02 mylbfgs> Energy and RMS force= -1046.426803 0.2324851320E-02 after 494 steps, step: 0.12956E-02 mylbfgs> Energy and RMS force= -1046.426808 0.1663693948E-02 after 495 steps, step: 0.96931E-03 mylbfgs> Energy and RMS force= -1046.426812 0.1423745545E-02 after 496 steps, step: 0.84559E-03 mylbfgs> Energy and RMS force= -1046.426815 0.1783276631E-02 after 497 steps, step: 0.52812E-03 mylbfgs> Energy and RMS force= -1046.426818 0.1604662168E-02 after 498 steps, step: 0.39097E-03 mylbfgs> Energy and RMS force= -1046.426823 0.1778857039E-02 after 499 steps, step: 0.16107E-02 mylbfgs> Energy and RMS force= -1046.426826 0.2756567098E-02 after 500 steps, step: 0.17190E-02 mylbfgs> Energy and RMS force= -1046.426829 0.1551178854E-02 after 501 steps, step: 0.33994E-03 mylbfgs> Energy and RMS force= -1046.426834 0.1434150202E-02 after 502 steps, step: 0.90588E-03 mylbfgs> Energy and RMS force= -1046.426837 0.1716851035E-02 after 503 steps, step: 0.99472E-03 mylbfgs> Energy and RMS force= -1046.426844 0.2635295313E-02 after 504 steps, step: 0.19302E-02 mylbfgs> Energy and RMS force= -1046.426849 0.2252518952E-02 after 505 steps, step: 0.26138E-02 mylbfgs> Energy and RMS force= -1046.426853 0.1259453980E-02 after 506 steps, step: 0.13088E-03 mylbfgs> Energy and RMS force= -1046.426857 0.1500375922E-02 after 507 steps, step: 0.43825E-03 mylbfgs> Energy and RMS force= -1046.426861 0.1831371035E-02 after 508 steps, step: 0.94919E-03 mylbfgs> Energy and RMS force= -1046.426866 0.1896633999E-02 after 509 steps, step: 0.23896E-02 mylbfgs> Energy and RMS force= -1046.426870 0.1489405864E-02 after 510 steps, step: 0.11483E-02 mylbfgs> Energy and RMS force= -1046.426873 0.1411039705E-02 after 511 steps, step: 0.73187E-03 mylbfgs> Energy and RMS force= -1046.426876 0.1542694011E-02 after 512 steps, step: 0.69280E-03 mylbfgs> Energy and RMS force= -1046.426880 0.1720935796E-02 after 513 steps, step: 0.11020E-02 mylbfgs> Energy and RMS force= -1046.426883 0.1379265829E-02 after 514 steps, step: 0.76943E-03 mylbfgs> Energy and RMS force= -1046.426886 0.1403457316E-02 after 515 steps, step: 0.81997E-03 mylbfgs> Energy and RMS force= -1046.426889 0.1643014137E-02 after 516 steps, step: 0.93786E-03 mylbfgs> Energy and RMS force= -1046.426893 0.1373483902E-02 after 517 steps, step: 0.12714E-02 mylbfgs> Energy and RMS force= -1046.426896 0.1526967772E-02 after 518 steps, step: 0.11946E-02 mylbfgs> Energy and RMS force= -1046.426900 0.1685778829E-02 after 519 steps, step: 0.11329E-02 mylbfgs> Energy and RMS force= -1046.426904 0.1541950393E-02 after 520 steps, step: 0.80136E-03 mylbfgs> Energy and RMS force= -1046.426909 0.1879836395E-02 after 521 steps, step: 0.13195E-02 mylbfgs> Energy and RMS force= -1046.426913 0.2105935097E-02 after 522 steps, step: 0.14681E-02 mylbfgs> Energy and RMS force= -1046.426916 0.1552307889E-02 after 523 steps, step: 0.55960E-03 mylbfgs> Energy and RMS force= -1046.426922 0.1597195235E-02 after 524 steps, step: 0.16021E-02 mylbfgs> Energy and RMS force= -1046.426926 0.2386605218E-02 after 525 steps, step: 0.16993E-02 mylbfgs> Energy and RMS force= -1046.426931 0.1835389461E-02 after 526 steps, step: 0.14099E-02 mylbfgs> Energy and RMS force= -1046.426938 0.2075542748E-02 after 527 steps, step: 0.24679E-02 mylbfgs> Energy and RMS force= -1046.426942 0.2375006325E-02 after 528 steps, step: 0.17043E-02 mylbfgs> Energy and RMS force= -1046.426946 0.1750238068E-02 after 529 steps, step: 0.39318E-03 mylbfgs> Energy and RMS force= -1046.426954 0.1757694020E-02 after 530 steps, step: 0.14446E-02 mylbfgs> Energy and RMS force= -1046.426958 0.2383088598E-02 after 531 steps, step: 0.15721E-02 mylbfgs> Energy and RMS force= -1046.426962 0.1871620717E-02 after 532 steps, step: 0.15144E-02 mylbfgs> Energy and RMS force= -1046.426969 0.2460816316E-02 after 533 steps, step: 0.34328E-02 mylbfgs> Energy and RMS force= -1046.426973 0.2151167359E-02 after 534 steps, step: 0.13232E-02 mylbfgs> Energy and RMS force= -1046.426977 0.1729914717E-02 after 535 steps, step: 0.16349E-03 mylbfgs> Energy and RMS force= -1046.426985 0.2102419248E-02 after 536 steps, step: 0.14198E-02 mylbfgs> Energy and RMS force= -1046.426987 0.2913122061E-02 after 537 steps, step: 0.18466E-02 mylbfgs> Energy and RMS force= -1046.426990 0.1613423685E-02 after 538 steps, step: 0.36994E-03 mylbfgs> Energy and RMS force= -1046.426994 0.1194730423E-02 after 539 steps, step: 0.14325E-02 mylbfgs> Energy and RMS force= -1046.426997 0.1588472195E-02 after 540 steps, step: 0.12997E-02 mylbfgs> Energy and RMS force= -1046.427003 0.1750052997E-02 after 541 steps, step: 0.20169E-02 mylbfgs> Energy and RMS force= -1046.426993 0.7941672790E-02 after 542 steps, step: 0.36027E-02 mylbfgs> Energy and RMS force= -1046.427012 0.1696503527E-02 after 543 steps, step: 0.56218E-03 mylbfgs> Energy and RMS force= -1046.427014 0.1056595152E-02 after 544 steps, step: 0.13703E-03 mylbfgs> Energy and RMS force= -1046.427019 0.1377436653E-02 after 545 steps, step: 0.85660E-03 mylbfgs> Energy and RMS force= -1046.427023 0.1812856592E-02 after 546 steps, step: 0.15231E-02 mylbfgs> Energy and RMS force= -1046.427027 0.1362782375E-02 after 547 steps, step: 0.26030E-02 mylbfgs> Energy and RMS force= -1046.427031 0.1463352442E-02 after 548 steps, step: 0.11006E-02 mylbfgs> Energy and RMS force= -1046.427034 0.1451447755E-02 after 549 steps, step: 0.12114E-02 mylbfgs> Energy and RMS force= -1046.427037 0.1505364510E-02 after 550 steps, step: 0.71234E-03 mylbfgs> Energy and RMS force= -1046.427041 0.1294746396E-02 after 551 steps, step: 0.73205E-03 mylbfgs> Energy and RMS force= -1046.427043 0.1348370207E-02 after 552 steps, step: 0.86703E-03 mylbfgs> Energy and RMS force= -1046.427045 0.1239991866E-02 after 553 steps, step: 0.64967E-03 mylbfgs> Energy and RMS force= -1046.427048 0.1197617904E-02 after 554 steps, step: 0.11729E-02 mylbfgs> Energy and RMS force= -1046.427051 0.1745114253E-02 after 555 steps, step: 0.12912E-02 mylbfgs> Energy and RMS force= -1046.427053 0.1176831547E-02 after 556 steps, step: 0.69267E-03 mylbfgs> Energy and RMS force= -1046.427056 0.1135549390E-02 after 557 steps, step: 0.61177E-03 mylbfgs> Energy and RMS force= -1046.427058 0.1468830819E-02 after 558 steps, step: 0.65536E-03 mylbfgs> Energy and RMS force= -1046.427061 0.1271315819E-02 after 559 steps, step: 0.11053E-02 mylbfgs> Energy and RMS force= -1046.427063 0.1101227965E-02 after 560 steps, step: 0.78547E-03 mylbfgs> Energy and RMS force= -1046.427066 0.1240267789E-02 after 561 steps, step: 0.94429E-03 mylbfgs> Energy and RMS force= -1046.427068 0.1349067393E-02 after 562 steps, step: 0.84514E-03 mylbfgs> Energy and RMS force= -1046.427070 0.1099892565E-02 after 563 steps, step: 0.73217E-03 mylbfgs> Energy and RMS force= -1046.427073 0.1355109407E-02 after 564 steps, step: 0.97835E-03 mylbfgs> Energy and RMS force= -1046.427075 0.1281503447E-02 after 565 steps, step: 0.60851E-03 mylbfgs> Energy and RMS force= -1046.427077 0.1105618934E-02 after 566 steps, step: 0.51490E-03 mylbfgs> Energy and RMS force= -1046.427079 0.1493729286E-02 after 567 steps, step: 0.10853E-02 mylbfgs> Energy and RMS force= -1046.427081 0.1631691174E-02 after 568 steps, step: 0.94540E-03 mylbfgs> Energy and RMS force= -1046.427083 0.1109994203E-02 after 569 steps, step: 0.30761E-03 mylbfgs> Energy and RMS force= -1046.427086 0.1026413638E-02 after 570 steps, step: 0.10148E-02 mylbfgs> Energy and RMS force= -1046.427088 0.1341135122E-02 after 571 steps, step: 0.79391E-03 mylbfgs> Energy and RMS force= -1046.427091 0.1268769947E-02 after 572 steps, step: 0.15987E-02 mylbfgs> Energy and RMS force= -1046.427093 0.1874511554E-02 after 573 steps, step: 0.11361E-02 mylbfgs> Energy and RMS force= -1046.427095 0.1004073576E-02 after 574 steps, step: 0.34731E-03 mylbfgs> Energy and RMS force= -1046.427097 0.8878596634E-03 after 575 steps, step: 0.22544E-03 mylbfgs> Energy and RMS force= -1046.427098 0.1114337289E-02 after 576 steps, step: 0.48432E-03 mylbfgs> Energy and RMS force= -1046.427101 0.1406420771E-02 after 577 steps, step: 0.12099E-02 mylbfgs> Energy and RMS force= -1046.427103 0.1029512246E-02 after 578 steps, step: 0.77952E-03 mylbfgs> Energy and RMS force= -1046.427104 0.9855233045E-03 after 579 steps, step: 0.81204E-03 mylbfgs> Energy and RMS force= -1046.427106 0.1217844413E-02 after 580 steps, step: 0.68531E-03 mylbfgs> Energy and RMS force= -1046.427108 0.1166523151E-02 after 581 steps, step: 0.77110E-03 mylbfgs> Energy and RMS force= -1046.427110 0.1042704143E-02 after 582 steps, step: 0.55900E-03 mylbfgs> Energy and RMS force= -1046.427112 0.9386238232E-03 after 583 steps, step: 0.41639E-03 mylbfgs> Energy and RMS force= -1046.427113 0.1107703989E-02 after 584 steps, step: 0.64564E-03 mylbfgs> Energy and RMS force= -1046.427115 0.9539526065E-03 after 585 steps, step: 0.77769E-03 mylbfgs> Energy and RMS force= -1046.427116 0.9147610339E-03 after 586 steps, step: 0.65697E-03 mylbfgs> Energy and RMS force= -1046.427118 0.1163833156E-02 after 587 steps, step: 0.92987E-03 mylbfgs> Energy and RMS force= -1046.427119 0.1087466053E-02 after 588 steps, step: 0.49817E-03 mylbfgs> Energy and RMS force= -1046.427121 0.9136842183E-03 after 589 steps, step: 0.36155E-03 mylbfgs> Energy and RMS force= -1046.427123 0.1114135586E-02 after 590 steps, step: 0.57665E-03 mylbfgs> Energy and RMS force= -1046.427124 0.1170084866E-02 after 591 steps, step: 0.67583E-03 mylbfgs> Energy and RMS force= -1046.427126 0.9187713851E-03 after 592 steps, step: 0.59843E-03 mylbfgs> Energy and RMS force= -1046.427127 0.1058175378E-02 after 593 steps, step: 0.10462E-02 mylbfgs> Energy and RMS force= -1046.427129 0.1230140974E-02 after 594 steps, step: 0.71441E-03 mylbfgs> Energy and RMS force= -1046.427130 0.1014312097E-02 after 595 steps, step: 0.41210E-03 mylbfgs> Energy and RMS force= -1046.427132 0.1421154332E-02 after 596 steps, step: 0.10112E-02 mylbfgs> Energy and RMS force= -1046.427134 0.1241847083E-02 after 597 steps, step: 0.52546E-03 mylbfgs> Energy and RMS force= -1046.427135 0.9473034694E-03 after 598 steps, step: 0.13136E-03 mylbfgs> Energy and RMS force= -1046.427137 0.9191295062E-03 after 599 steps, step: 0.98777E-03 mylbfgs> Energy and RMS force= -1046.427138 0.1619277175E-02 after 600 steps, step: 0.86246E-03 mylbfgs> Energy and RMS force= -1046.427139 0.9172272786E-03 after 601 steps, step: 0.25139E-03 mylbfgs> Energy and RMS force= -1046.427140 0.7009062507E-03 after 602 steps, step: 0.58563E-03 mylbfgs> Energy and RMS force= -1046.427141 0.8120419952E-03 after 603 steps, step: 0.37514E-03 mylbfgs> Energy and RMS force= -1046.427143 0.1043258216E-02 after 604 steps, step: 0.94037E-03 mylbfgs> Energy and RMS force= -1046.427142 0.2954134442E-02 after 605 steps, step: 0.14120E-02 mylbfgs> Energy and RMS force= -1046.427145 0.6681400744E-03 after 606 steps, step: 0.52358E-03 mylbfgs> Energy and RMS force= -1046.427146 0.5717110864E-03 after 607 steps, step: 0.40592E-04 mylbfgs> Energy and RMS force= -1046.427147 0.8298447878E-03 after 608 steps, step: 0.32560E-03 mylbfgs> Energy and RMS force= -1046.427148 0.1058807702E-02 after 609 steps, step: 0.66551E-03 mylbfgs> Energy and RMS force= -1046.427149 0.1688126531E-02 after 610 steps, step: 0.15138E-02 mylbfgs> Energy and RMS force= -1046.427151 0.6699796397E-03 after 611 steps, step: 0.19270E-03 mylbfgs> Energy and RMS force= -1046.427152 0.6785426360E-03 after 612 steps, step: 0.17747E-03 mylbfgs> Energy and RMS force= -1046.427153 0.8336694651E-03 after 613 steps, step: 0.42843E-03 mylbfgs> Energy and RMS force= -1046.427154 0.1607956196E-02 after 614 steps, step: 0.85631E-03 mylbfgs> Energy and RMS force= -1046.427155 0.8332562342E-03 after 615 steps, step: 0.60245E-03 mylbfgs> Energy and RMS force= -1046.427156 0.6506918575E-03 after 616 steps, step: 0.41672E-03 mylbfgs> Energy and RMS force= -1046.427157 0.8759925079E-03 after 617 steps, step: 0.48590E-03 mylbfgs> Energy and RMS force= -1046.427159 0.1234130446E-02 after 618 steps, step: 0.71426E-03 mylbfgs> Energy and RMS force= -1046.427160 0.7203945494E-03 after 619 steps, step: 0.41030E-03 mylbfgs> Energy and RMS force= -1046.427160 0.6096624866E-03 after 620 steps, step: 0.39333E-03 mylbfgs> Energy and RMS force= -1046.427161 0.7953181630E-03 after 621 steps, step: 0.33547E-03 mylbfgs> Energy and RMS force= -1046.427162 0.8392943026E-03 after 622 steps, step: 0.52678E-03 mylbfgs> Energy and RMS force= -1046.427163 0.9842617900E-03 after 623 steps, step: 0.63404E-03 mylbfgs> Energy and RMS force= -1046.427164 0.6538250918E-03 after 624 steps, step: 0.39199E-03 mylbfgs> Energy and RMS force= -1046.427165 0.7221021992E-03 after 625 steps, step: 0.25441E-03 mylbfgs> Energy and RMS force= -1046.427166 0.9241211669E-03 after 626 steps, step: 0.41574E-03 mylbfgs> Energy and RMS force= -1046.427167 0.9903753079E-03 after 627 steps, step: 0.69483E-03 mylbfgs> Energy and RMS force= -1046.427167 0.6189802868E-03 after 628 steps, step: 0.28337E-03 mylbfgs> Energy and RMS force= -1046.427168 0.7520959338E-03 after 629 steps, step: 0.44549E-03 mylbfgs> Energy and RMS force= -1046.427169 0.9361291054E-03 after 630 steps, step: 0.45702E-03 mylbfgs> Energy and RMS force= -1046.427171 0.1373028440E-02 after 631 steps, step: 0.11779E-02 mylbfgs> Energy and RMS force= -1046.427172 0.8510885444E-03 after 632 steps, step: 0.54717E-03 mylbfgs> Energy and RMS force= -1046.427173 0.7561419100E-03 after 633 steps, step: 0.20287E-03 mylbfgs> Energy and RMS force= -1046.427174 0.9501951042E-03 after 634 steps, step: 0.45243E-03 mylbfgs> Energy and RMS force= -1046.427175 0.1369542917E-02 after 635 steps, step: 0.82505E-03 mylbfgs> Energy and RMS force= -1046.427177 0.8251050669E-03 after 636 steps, step: 0.61162E-03 mylbfgs> Energy and RMS force= -1046.427178 0.6633741890E-03 after 637 steps, step: 0.75481E-03 mylbfgs> Energy and RMS force= -1046.427179 0.8620509812E-03 after 638 steps, step: 0.52250E-03 mylbfgs> Energy and RMS force= -1046.427180 0.1007850919E-02 after 639 steps, step: 0.85600E-03 mylbfgs> Energy and RMS force= -1046.427181 0.1144049962E-02 after 640 steps, step: 0.84911E-03 mylbfgs> Energy and RMS force= -1046.427182 0.7353867383E-03 after 641 steps, step: 0.43444E-03 mylbfgs> Energy and RMS force= -1046.427183 0.7406243291E-03 after 642 steps, step: 0.20971E-03 mylbfgs> Energy and RMS force= -1046.427184 0.8981554706E-03 after 643 steps, step: 0.37616E-03 mylbfgs> Energy and RMS force= -1046.427186 0.1251387559E-02 after 644 steps, step: 0.10349E-02 mylbfgs> Energy and RMS force= -1046.427187 0.7545572856E-03 after 645 steps, step: 0.65980E-03 mylbfgs> Energy and RMS force= -1046.427188 0.7556940080E-03 after 646 steps, step: 0.70574E-03 mylbfgs> Energy and RMS force= -1046.427189 0.9108194752E-03 after 647 steps, step: 0.62194E-03 mylbfgs> Energy and RMS force= -1046.427190 0.1315021159E-02 after 648 steps, step: 0.11548E-02 mylbfgs> Energy and RMS force= -1046.427191 0.7901878917E-03 after 649 steps, step: 0.40720E-03 mylbfgs> Energy and RMS force= -1046.427193 0.7926840067E-03 after 650 steps, step: 0.27197E-03 mylbfgs> Energy and RMS force= -1046.427194 0.9397658484E-03 after 651 steps, step: 0.51955E-03 mylbfgs> Energy and RMS force= -1046.427195 0.1809989118E-02 after 652 steps, step: 0.13096E-02 mylbfgs> Energy and RMS force= -1046.427196 0.7188533730E-03 after 653 steps, step: 0.36087E-03 mylbfgs> Energy and RMS force= -1046.427197 0.6170416028E-03 after 654 steps, step: 0.41445E-03 mylbfgs> Energy and RMS force= -1046.427198 0.7566368385E-03 after 655 steps, step: 0.53747E-03 mylbfgs> Energy and RMS force= -1046.427199 0.9491001678E-03 after 656 steps, step: 0.82049E-03 mylbfgs> Energy and RMS force= -1046.427200 0.1639667550E-02 after 657 steps, step: 0.15045E-02 mylbfgs> Energy and RMS force= -1046.427201 0.5840828973E-03 after 658 steps, step: 0.25860E-03 mylbfgs> Energy and RMS force= -1046.427202 0.6068159363E-03 after 659 steps, step: 0.10228E-03 mylbfgs> Energy and RMS force= -1046.427202 0.7865391996E-03 after 660 steps, step: 0.30771E-03 mylbfgs> Energy and RMS force= -1046.427203 0.1640295784E-02 after 661 steps, step: 0.94975E-03 mylbfgs> Energy and RMS force= -1046.427205 0.7802398963E-03 after 662 steps, step: 0.82546E-03 mylbfgs> Energy and RMS force= -1046.427206 0.6399043458E-03 after 663 steps, step: 0.77323E-03 mylbfgs> Energy and RMS force= -1046.427207 0.8160128290E-03 after 664 steps, step: 0.87501E-03 mylbfgs> Energy and RMS force= -1046.427208 0.1198483190E-02 after 665 steps, step: 0.10601E-02 mylbfgs> Energy and RMS force= -1046.427210 0.9058012438E-03 after 666 steps, step: 0.11798E-02 mylbfgs> Energy and RMS force= -1046.427211 0.7102083125E-03 after 667 steps, step: 0.33408E-03 mylbfgs> Energy and RMS force= -1046.427213 0.1211267601E-02 after 668 steps, step: 0.70358E-03 mylbfgs> Energy and RMS force= -1046.427214 0.1256541612E-02 after 669 steps, step: 0.66657E-03 mylbfgs> Energy and RMS force= -1046.427216 0.9489070015E-03 after 670 steps, step: 0.66448E-03 mylbfgs> Energy and RMS force= -1046.427218 0.1114617486E-02 after 671 steps, step: 0.23524E-02 mylbfgs> Energy and RMS force= -1046.427219 0.1271780332E-02 after 672 steps, step: 0.89228E-03 mylbfgs> Energy and RMS force= -1046.427220 0.1056585016E-02 after 673 steps, step: 0.36712E-03 mylbfgs> Energy and RMS force= -1046.427223 0.1433333644E-02 after 674 steps, step: 0.17611E-02 mylbfgs> Energy and RMS force= -1046.427224 0.1431043981E-02 after 675 steps, step: 0.64013E-03 mylbfgs> Energy and RMS force= -1046.427225 0.8977164258E-03 after 676 steps, step: 0.67905E-04 mylbfgs> Energy and RMS force= -1046.427227 0.6679978980E-03 after 677 steps, step: 0.84953E-03 mylbfgs> Energy and RMS force= -1046.427228 0.8290874012E-03 after 678 steps, step: 0.10167E-02 mylbfgs> Energy and RMS force= -1046.427230 0.1380398455E-02 after 679 steps, step: 0.16431E-02 mylbfgs> Energy and RMS force= -1046.427231 0.1108716420E-02 after 680 steps, step: 0.20635E-02 mylbfgs> Energy and RMS force= -1046.427232 0.5267804549E-03 after 681 steps, step: 0.46977E-03 mylbfgs> Energy and RMS force= -1046.427233 0.5786750746E-03 after 682 steps, step: 0.20416E-03 mylbfgs> Energy and RMS force= -1046.427234 0.8197254518E-03 after 683 steps, step: 0.34230E-03 mylbfgs> Energy and RMS force= -1046.427235 0.1184316907E-02 after 684 steps, step: 0.10080E-02 mylbfgs> Energy and RMS force= -1046.427236 0.6249182035E-03 after 685 steps, step: 0.76324E-03 mylbfgs> Energy and RMS force= -1046.427236 0.6413497572E-03 after 686 steps, step: 0.83602E-03 mylbfgs> Energy and RMS force= -1046.427237 0.7871952079E-03 after 687 steps, step: 0.70997E-03 mylbfgs> Energy and RMS force= -1046.427238 0.1510078437E-02 after 688 steps, step: 0.14229E-02 mylbfgs> Energy and RMS force= -1046.427240 0.7006637519E-03 after 689 steps, step: 0.23341E-03 mylbfgs> Energy and RMS force= -1046.427240 0.5923211440E-03 after 690 steps, step: 0.16734E-03 mylbfgs> Energy and RMS force= -1046.427241 0.7148472217E-03 after 691 steps, step: 0.20859E-03 mylbfgs> Energy and RMS force= -1046.427242 0.1208827413E-02 after 692 steps, step: 0.77508E-03 mylbfgs> Energy and RMS force= -1046.427243 0.7858781973E-03 after 693 steps, step: 0.94716E-03 mylbfgs> Energy and RMS force= -1046.427244 0.6270416165E-03 after 694 steps, step: 0.99594E-03 mylbfgs> Energy and RMS force= -1046.427245 0.9711137651E-03 after 695 steps, step: 0.11995E-02 mylbfgs> Energy and RMS force= -1046.427246 0.8785495679E-03 after 696 steps, step: 0.73367E-03 mylbfgs> Energy and RMS force= -1046.427247 0.7192918938E-03 after 697 steps, step: 0.30066E-03 mylbfgs> Energy and RMS force= -1046.427248 0.1244077283E-02 after 698 steps, step: 0.65407E-03 mylbfgs> Energy and RMS force= -1046.427249 0.7530588184E-03 after 699 steps, step: 0.30084E-03 mylbfgs> Energy and RMS force= -1046.427250 0.6313934973E-03 after 700 steps, step: 0.19730E-03 mylbfgs> Energy and RMS force= -1046.427251 0.7890759155E-03 after 701 steps, step: 0.11680E-02 mylbfgs> Energy and RMS force= -1046.427251 0.1397668611E-02 after 702 steps, step: 0.97042E-03 mylbfgs> Energy and RMS force= -1046.427252 0.6911018171E-03 after 703 steps, step: 0.10922E-03 mylbfgs> Energy and RMS force= -1046.427253 0.5191757133E-03 after 704 steps, step: 0.30459E-03 mylbfgs> Energy and RMS force= -1046.427254 0.7191003882E-03 after 705 steps, step: 0.48544E-03 mylbfgs> Energy and RMS force= -1046.427255 0.7890353017E-03 after 706 steps, step: 0.82473E-03 mylbfgs> Energy and RMS force= -1046.427256 0.1986366066E-02 after 707 steps, step: 0.18019E-02 mylbfgs> Energy and RMS force= -1046.427258 0.6919379513E-03 after 708 steps, step: 0.12430E-02 mylbfgs> Energy and RMS force= -1046.427259 0.4915527357E-03 after 709 steps, step: 0.24182E-03 mylbfgs> Energy and RMS force= -1046.427260 0.6934642113E-03 after 710 steps, step: 0.45779E-03 mylbfgs> Energy and RMS force= -1046.427261 0.1571545458E-02 after 711 steps, step: 0.11293E-02 mylbfgs> Energy and RMS force= -1046.427262 0.7779377657E-03 after 712 steps, step: 0.20727E-03 mylbfgs> Energy and RMS force= -1046.427263 0.5722248562E-03 after 713 steps, step: 0.65458E-03 mylbfgs> Energy and RMS force= -1046.427264 0.6860443037E-03 after 714 steps, step: 0.69901E-03 mylbfgs> Energy and RMS force= -1046.427265 0.1082206638E-02 after 715 steps, step: 0.12733E-02 mylbfgs> Energy and RMS force= -1046.427266 0.1256696311E-02 after 716 steps, step: 0.23034E-02 mylbfgs> Energy and RMS force= -1046.427268 0.5290451105E-03 after 717 steps, step: 0.35910E-03 mylbfgs> Energy and RMS force= -1046.427268 0.5652046431E-03 after 718 steps, step: 0.21363E-03 mylbfgs> Energy and RMS force= -1046.427269 0.7621169950E-03 after 719 steps, step: 0.37029E-03 mylbfgs> Energy and RMS force= -1046.427270 0.1141519331E-02 after 720 steps, step: 0.10438E-02 mylbfgs> Energy and RMS force= -1046.427271 0.5631194168E-03 after 721 steps, step: 0.73008E-03 mylbfgs> Energy and RMS force= -1046.427272 0.5800717607E-03 after 722 steps, step: 0.79733E-03 mylbfgs> Energy and RMS force= -1046.427272 0.7078487368E-03 after 723 steps, step: 0.67543E-03 mylbfgs> Energy and RMS force= -1046.427273 0.1403212091E-02 after 724 steps, step: 0.14144E-02 mylbfgs> Energy and RMS force= -1046.427274 0.5465698875E-03 after 725 steps, step: 0.10372E-03 mylbfgs> Energy and RMS force= -1046.427274 0.4940178151E-03 after 726 steps, step: 0.19812E-03 mylbfgs> Energy and RMS force= -1046.427275 0.5741291362E-03 after 727 steps, step: 0.18425E-03 mylbfgs> Energy and RMS force= -1046.427276 0.1046671136E-02 after 728 steps, step: 0.68705E-03 mylbfgs> Energy and RMS force= -1046.427277 0.5936872703E-03 after 729 steps, step: 0.88428E-03 mylbfgs> Energy and RMS force= -1046.427277 0.4629909435E-03 after 730 steps, step: 0.53645E-03 mylbfgs> Energy and RMS force= -1046.427278 0.7095855010E-03 after 731 steps, step: 0.87853E-03 mylbfgs> Energy and RMS force= -1046.427278 0.1002787420E-02 after 732 steps, step: 0.69046E-03 mylbfgs> Energy and RMS force= -1046.427279 0.5975125236E-03 after 733 steps, step: 0.60263E-04 mylbfgs> Energy and RMS force= -1046.427280 0.5173928887E-03 after 734 steps, step: 0.21787E-03 mylbfgs> Energy and RMS force= -1046.427280 0.5938577900E-03 after 735 steps, step: 0.29137E-03 mylbfgs> Energy and RMS force= -1046.427281 0.1555296758E-02 after 736 steps, step: 0.12196E-02 mylbfgs> Energy and RMS force= -1046.427282 0.5430947993E-03 after 737 steps, step: 0.70283E-03 mylbfgs> Energy and RMS force= -1046.427282 0.4388949521E-03 after 738 steps, step: 0.20787E-03 mylbfgs> Energy and RMS force= -1046.427283 0.5735228149E-03 after 739 steps, step: 0.53144E-03 mylbfgs> Energy and RMS force= -1046.427284 0.1121514348E-02 after 740 steps, step: 0.73853E-03 mylbfgs> Energy and RMS force= -1046.427284 0.5983602751E-03 after 741 steps, step: 0.27655E-03 mylbfgs> Energy and RMS force= -1046.427285 0.4376600128E-03 after 742 steps, step: 0.30800E-03 mylbfgs> Energy and RMS force= -1046.427285 0.5406735555E-03 after 743 steps, step: 0.30929E-03 mylbfgs> Energy and RMS force= -1046.427286 0.9211732345E-03 after 744 steps, step: 0.71359E-03 mylbfgs> Energy and RMS force= -1046.427287 0.6021106961E-03 after 745 steps, step: 0.67835E-03 mylbfgs> Energy and RMS force= -1046.427287 0.4557607489E-03 after 746 steps, step: 0.31540E-03 mylbfgs> Energy and RMS force= -1046.427288 0.6674263219E-03 after 747 steps, step: 0.50965E-03 mylbfgs> Energy and RMS force= -1046.427288 0.7586101908E-03 after 748 steps, step: 0.42324E-03 mylbfgs> Energy and RMS force= -1046.427289 0.6244998182E-03 after 749 steps, step: 0.39406E-03 mylbfgs> Energy and RMS force= -1046.427289 0.9972340482E-03 after 750 steps, step: 0.88338E-03 mylbfgs> Energy and RMS force= -1046.427290 0.5696591544E-03 after 751 steps, step: 0.34193E-03 mylbfgs> Energy and RMS force= -1046.427290 0.5055207850E-03 after 752 steps, step: 0.10374E-03 mylbfgs> Energy and RMS force= -1046.427291 0.7401817963E-03 after 753 steps, step: 0.70012E-03 mylbfgs> Energy and RMS force= -1046.427292 0.1118555568E-02 after 754 steps, step: 0.79990E-03 mylbfgs> Energy and RMS force= -1046.427292 0.5179387241E-03 after 755 steps, step: 0.75473E-04 mylbfgs> Energy and RMS force= -1046.427292 0.3761710526E-03 after 756 steps, step: 0.20150E-03 mylbfgs> Energy and RMS force= -1046.427293 0.5700538759E-03 after 757 steps, step: 0.45846E-03 mylbfgs> Energy and RMS force= -1046.427294 0.6450958848E-03 after 758 steps, step: 0.65874E-03 mylbfgs> Energy and RMS force= -1046.427293 0.2427427720E-02 after 759 steps, step: 0.17040E-02 mylbfgs> Energy and RMS force= -1046.427295 0.5206822609E-03 after 760 steps, step: 0.20289E-03 mylbfgs> Energy and RMS force= -1046.427295 0.3198434727E-03 after 761 steps, step: 0.36241E-04 mylbfgs> Energy and RMS force= -1046.427296 0.4009843163E-03 after 762 steps, step: 0.27886E-03 mylbfgs> Energy and RMS force= -1046.427296 0.4799124480E-03 after 763 steps, step: 0.35879E-03 mylbfgs> Energy and RMS force= -1046.427296 0.1418516205E-02 after 764 steps, step: 0.13109E-02 mylbfgs> Energy and RMS force= -1046.427297 0.3869175367E-03 after 765 steps, step: 0.13175E-03 mylbfgs> Energy and RMS force= -1046.427297 0.3681612089E-03 after 766 steps, step: 0.34031E-04 mylbfgs> Energy and RMS force= -1046.427298 0.4514358357E-03 after 767 steps, step: 0.29385E-03 mylbfgs> Energy and RMS force= -1046.427298 0.1465061751E-02 after 768 steps, step: 0.62660E-03 mylbfgs> Energy and RMS force= -1046.427299 0.4436438389E-03 after 769 steps, step: 0.22952E-03 mylbfgs> Energy and RMS force= -1046.427299 0.3005763138E-03 after 770 steps, step: 0.20660E-03 mylbfgs> Energy and RMS force= -1046.427299 0.3780058153E-03 after 771 steps, step: 0.38016E-03 mylbfgs> Energy and RMS force= -1046.427300 0.4424793790E-03 after 772 steps, step: 0.42910E-03 mylbfgs> Energy and RMS force= -1046.427299 0.1795378301E-02 after 773 steps, step: 0.10700E-02 mylbfgs> Energy and RMS force= -1046.427301 0.3743811445E-03 after 774 steps, step: 0.20655E-03 mylbfgs> Energy and RMS force= -1046.427301 0.3038262969E-03 after 775 steps, step: 0.59594E-04 mylbfgs> Energy and RMS force= -1046.427301 0.3825697892E-03 after 776 steps, step: 0.16340E-03 mylbfgs> Energy and RMS force= -1046.427301 0.6528034117E-03 after 777 steps, step: 0.46432E-03 mylbfgs> Energy and RMS force= -1046.427302 0.4331295906E-03 after 778 steps, step: 0.62826E-03 mylbfgs> Energy and RMS force= -1046.427302 0.3215131050E-03 after 779 steps, step: 0.29279E-03 mylbfgs> Energy and RMS force= -1046.427303 0.4848654873E-03 after 780 steps, step: 0.51329E-03 mylbfgs> Energy and RMS force= -1046.427303 0.4885564294E-03 after 781 steps, step: 0.20479E-03 mylbfgs> Energy and RMS force= -1046.427303 0.4403430068E-03 after 782 steps, step: 0.16403E-03 mylbfgs> Energy and RMS force= -1046.427304 0.7772940805E-03 after 783 steps, step: 0.52844E-03 mylbfgs> Energy and RMS force= -1046.427304 0.4441199035E-03 after 784 steps, step: 0.19287E-03 mylbfgs> Energy and RMS force= -1046.427304 0.3451070733E-03 after 785 steps, step: 0.37717E-04 mylbfgs> Energy and RMS force= -1046.427304 0.3660155640E-03 after 786 steps, step: 0.40681E-03 mylbfgs> Energy and RMS force= -1046.427305 0.7073016445E-03 after 787 steps, step: 0.37531E-03 mylbfgs> Energy and RMS force= -1046.427305 0.4230968395E-03 after 788 steps, step: 0.14106E-03 mylbfgs> Energy and RMS force= -1046.427305 0.3380095533E-03 after 789 steps, step: 0.35142E-03 mylbfgs> Energy and RMS force= -1046.427305 0.3968469698E-03 after 790 steps, step: 0.23439E-03 mylbfgs> Energy and RMS force= -1046.427306 0.7965027265E-03 after 791 steps, step: 0.57485E-03 mylbfgs> Energy and RMS force= -1046.427306 0.3846942546E-03 after 792 steps, step: 0.45904E-03 mylbfgs> Energy and RMS force= -1046.427306 0.2922073156E-03 after 793 steps, step: 0.37051E-04 mylbfgs> Energy and RMS force= -1046.427307 0.4085735582E-03 after 794 steps, step: 0.16383E-03 mylbfgs> Energy and RMS force= -1046.427307 0.7583522174E-03 after 795 steps, step: 0.37933E-03 mylbfgs> Energy and RMS force= -1046.427307 0.4093035453E-03 after 796 steps, step: 0.15447E-03 mylbfgs> Energy and RMS force= -1046.427308 0.3146951105E-03 after 797 steps, step: 0.38516E-03 mylbfgs> Energy and RMS force= -1046.427308 0.3596331020E-03 after 798 steps, step: 0.26960E-03 mylbfgs> Energy and RMS force= -1046.427308 0.6266040111E-03 after 799 steps, step: 0.56084E-03 mylbfgs> Energy and RMS force= -1046.427308 0.4888538014E-03 after 800 steps, step: 0.55923E-03 mylbfgs> Energy and RMS force= -1046.427309 0.2488550951E-03 after 801 steps, step: 0.16493E-03 mylbfgs> Energy and RMS force= -1046.427309 0.2718959855E-03 after 802 steps, step: 0.10429E-03 mylbfgs> Energy and RMS force= -1046.427309 0.3538285015E-03 after 803 steps, step: 0.10846E-03 mylbfgs> Energy and RMS force= -1046.427309 0.6652121241E-03 after 804 steps, step: 0.39862E-03 mylbfgs> Energy and RMS force= -1046.427309 0.2865079119E-03 after 805 steps, step: 0.27708E-03 mylbfgs> Energy and RMS force= -1046.427309 0.2757272228E-03 after 806 steps, step: 0.22599E-03 mylbfgs> Energy and RMS force= -1046.427310 0.3428625525E-03 after 807 steps, step: 0.29698E-03 mylbfgs> Energy and RMS force= -1046.427310 0.6461813335E-03 after 808 steps, step: 0.41280E-03 mylbfgs> Energy and RMS force= -1046.427310 0.3014639346E-03 after 809 steps, step: 0.13955E-03 mylbfgs> Energy and RMS force= -1046.427310 0.2226494528E-03 after 810 steps, step: 0.70863E-04 mylbfgs> Energy and RMS force= -1046.427310 0.2656605184E-03 after 811 steps, step: 0.59305E-04 mylbfgs> Energy and RMS force= -1046.427310 0.3916725431E-03 after 812 steps, step: 0.14479E-03 mylbfgs> Energy and RMS force= -1046.427311 0.3073545828E-03 after 813 steps, step: 0.25549E-03 mylbfgs> Energy and RMS force= -1046.427311 0.2330705522E-03 after 814 steps, step: 0.25393E-03 mylbfgs> Energy and RMS force= -1046.427311 0.4161608547E-03 after 815 steps, step: 0.42207E-03 mylbfgs> Energy and RMS force= -1046.427311 0.3785971369E-03 after 816 steps, step: 0.20848E-03 mylbfgs> Energy and RMS force= -1046.427311 0.3117367654E-03 after 817 steps, step: 0.58692E-04 mylbfgs> Energy and RMS force= -1046.427311 0.5146050258E-03 after 818 steps, step: 0.22751E-03 mylbfgs> Energy and RMS force= -1046.427312 0.3803539460E-03 after 819 steps, step: 0.12230E-03 mylbfgs> Energy and RMS force= -1046.427312 0.2721660056E-03 after 820 steps, step: 0.42371E-04 mylbfgs> Energy and RMS force= -1046.427312 0.2124521561E-03 after 821 steps, step: 0.30948E-03 mylbfgs> Energy and RMS force= -1046.427312 0.3074098192E-03 after 822 steps, step: 0.22411E-03 mylbfgs> Energy and RMS force= -1046.427312 0.3141258999E-03 after 823 steps, step: 0.44502E-03 mylbfgs> Energy and RMS force= -1046.427312 0.4255055066E-03 after 824 steps, step: 0.27043E-03 mylbfgs> Energy and RMS force= -1046.427313 0.2588272471E-03 after 825 steps, step: 0.73198E-04 mylbfgs> Energy and RMS force= -1046.427313 0.2483482523E-03 after 826 steps, step: 0.61290E-04 mylbfgs> Energy and RMS force= -1046.427313 0.3696785983E-03 after 827 steps, step: 0.14726E-03 mylbfgs> Energy and RMS force= -1046.427313 0.2579175824E-03 after 828 steps, step: 0.20404E-03 mylbfgs> Energy and RMS force= -1046.427313 0.2678274259E-03 after 829 steps, step: 0.33712E-03 mylbfgs> Energy and RMS force= -1046.427313 0.4323344609E-03 after 830 steps, step: 0.34605E-03 mylbfgs> Energy and RMS force= -1046.427313 0.2702503169E-03 after 831 steps, step: 0.67044E-04 mylbfgs> Energy and RMS force= -1046.427314 0.2580244042E-03 after 832 steps, step: 0.13757E-03 mylbfgs> Energy and RMS force= -1046.427314 0.2895838278E-03 after 833 steps, step: 0.14928E-03 mylbfgs> Energy and RMS force= -1046.427314 0.8367029115E-03 after 834 steps, step: 0.43301E-03 mylbfgs> Energy and RMS force= -1046.427314 0.2468448134E-03 after 835 steps, step: 0.61601E-04 mylbfgs> Energy and RMS force= -1046.427314 0.1936415932E-03 after 836 steps, step: 0.58859E-04 mylbfgs> Energy and RMS force= -1046.427314 0.2516265674E-03 after 837 steps, step: 0.19393E-03 mylbfgs> Energy and RMS force= -1046.427314 0.3790820711E-03 after 838 steps, step: 0.24619E-03 mylbfgs> Energy and RMS force= -1046.427315 0.2657169535E-03 after 839 steps, step: 0.35158E-03 mylbfgs> Energy and RMS force= -1046.427315 0.2040482446E-03 after 840 steps, step: 0.99611E-04 mylbfgs> Energy and RMS force= -1046.427315 0.2830574150E-03 after 841 steps, step: 0.13805E-03 mylbfgs> Energy and RMS force= -1046.427315 0.3363200324E-03 after 842 steps, step: 0.15425E-03 mylbfgs> Energy and RMS force= -1046.427315 0.2665700360E-03 after 843 steps, step: 0.21770E-03 mylbfgs> Energy and RMS force= -1046.427315 0.5499791629E-03 after 844 steps, step: 0.42860E-03 mylbfgs> Energy and RMS force= -1046.427315 0.2408829039E-03 after 845 steps, step: 0.78292E-04 mylbfgs> Energy and RMS force= -1046.427315 0.2237705766E-03 after 846 steps, step: 0.46034E-04 mylbfgs> Energy and RMS force= -1046.427316 0.2771187884E-03 after 847 steps, step: 0.20701E-03 mylbfgs> Energy and RMS force= -1046.427316 0.4422060768E-03 after 848 steps, step: 0.27875E-03 mylbfgs> Energy and RMS force= -1046.427316 0.2523848523E-03 after 849 steps, step: 0.31018E-03 mylbfgs> Energy and RMS force= -1046.427316 0.2109556737E-03 after 850 steps, step: 0.22104E-03 mylbfgs> Energy and RMS force= -1046.427316 0.3450767546E-03 after 851 steps, step: 0.28610E-03 mylbfgs> Energy and RMS force= -1046.427316 0.3598586729E-03 after 852 steps, step: 0.21548E-03 mylbfgs> Energy and RMS force= -1046.427316 0.2363682392E-03 after 853 steps, step: 0.68451E-04 mylbfgs> Energy and RMS force= -1046.427317 0.2342326073E-03 after 854 steps, step: 0.16825E-03 mylbfgs> Energy and RMS force= -1046.427317 0.2784913149E-03 after 855 steps, step: 0.14231E-03 mylbfgs> Energy and RMS force= -1046.427317 0.2467481027E-03 after 856 steps, step: 0.28350E-03 mylbfgs> Energy and RMS force= -1046.427317 0.4751124161E-03 after 857 steps, step: 0.30924E-03 mylbfgs> Energy and RMS force= -1046.427317 0.2141422360E-03 after 858 steps, step: 0.59999E-04 mylbfgs> Energy and RMS force= -1046.427317 0.1862581378E-03 after 859 steps, step: 0.44998E-04 mylbfgs> Energy and RMS force= -1046.427317 0.2124945622E-03 after 860 steps, step: 0.95879E-04 mylbfgs> Energy and RMS force= -1046.427317 0.3943257428E-03 after 861 steps, step: 0.22600E-03 mylbfgs> Energy and RMS force= -1046.427317 0.2128012551E-03 after 862 steps, step: 0.22037E-03 mylbfgs> Energy and RMS force= -1046.427317 0.1766220067E-03 after 863 steps, step: 0.14991E-03 mylbfgs> Energy and RMS force= -1046.427318 0.2698758756E-03 after 864 steps, step: 0.20611E-03 mylbfgs> Energy and RMS force= -1046.427318 0.3322158519E-03 after 865 steps, step: 0.19578E-03 mylbfgs> Energy and RMS force= -1046.427318 0.2194041326E-03 after 866 steps, step: 0.77210E-04 mylbfgs> Energy and RMS force= -1046.427318 0.2154417053E-03 after 867 steps, step: 0.17456E-03 mylbfgs> Energy and RMS force= -1046.427318 0.2654787806E-03 after 868 steps, step: 0.13936E-03 mylbfgs> Energy and RMS force= -1046.427318 0.2224914830E-03 after 869 steps, step: 0.25290E-03 mylbfgs> Energy and RMS force= -1046.427318 0.4905044614E-03 after 870 steps, step: 0.33033E-03 mylbfgs> Energy and RMS force= -1046.427318 0.1995828217E-03 after 871 steps, step: 0.86983E-04 mylbfgs> Energy and RMS force= -1046.427318 0.1742069270E-03 after 872 steps, step: 0.42698E-04 mylbfgs> Energy and RMS force= -1046.427318 0.2074102392E-03 after 873 steps, step: 0.11590E-03 mylbfgs> Energy and RMS force= -1046.427319 0.4255919401E-03 after 874 steps, step: 0.25359E-03 mylbfgs> Energy and RMS force= -1046.427319 0.2083308193E-03 after 875 steps, step: 0.18352E-03 mylbfgs> Energy and RMS force= -1046.427319 0.1677363994E-03 after 876 steps, step: 0.14087E-03 mylbfgs> Energy and RMS force= -1046.427319 0.2237851669E-03 after 877 steps, step: 0.17494E-03 mylbfgs> Energy and RMS force= -1046.427319 0.4397162262E-03 after 878 steps, step: 0.27150E-03 mylbfgs> Energy and RMS force= -1046.427319 0.2212388290E-03 after 879 steps, step: 0.90654E-04 mylbfgs> Energy and RMS force= -1046.427319 0.1777438207E-03 after 880 steps, step: 0.96249E-04 mylbfgs> Energy and RMS force= -1046.427319 0.2085371755E-03 after 881 steps, step: 0.11760E-03 mylbfgs> Energy and RMS force= -1046.427319 0.4029385847E-03 after 882 steps, step: 0.27556E-03 mylbfgs> Energy and RMS force= -1046.427319 0.2041085691E-03 after 883 steps, step: 0.21436E-03 mylbfgs> Energy and RMS force= -1046.427319 0.1741744941E-03 after 884 steps, step: 0.10574E-03 mylbfgs> Energy and RMS force= -1046.427320 0.2435544507E-03 after 885 steps, step: 0.19699E-03 mylbfgs> Energy and RMS force= -1046.427320 0.4669231243E-03 after 886 steps, step: 0.29354E-03 mylbfgs> Energy and RMS force= -1046.427320 0.2409913063E-03 after 887 steps, step: 0.87110E-04 mylbfgs> Energy and RMS force= -1046.427320 0.1746055708E-03 after 888 steps, step: 0.13986E-03 mylbfgs> Energy and RMS force= -1046.427320 0.1888049981E-03 after 889 steps, step: 0.12641E-03 mylbfgs> Energy and RMS force= -1046.427320 0.2761323319E-03 after 890 steps, step: 0.26612E-03 mylbfgs> Energy and RMS force= -1046.427320 0.3687267720E-03 after 891 steps, step: 0.39742E-03 mylbfgs> Energy and RMS force= -1046.427320 0.1548972922E-03 after 892 steps, step: 0.53903E-04 mylbfgs> Energy and RMS force= -1046.427320 0.1627742851E-03 after 893 steps, step: 0.20925E-04 mylbfgs> Energy and RMS force= -1046.427320 0.2075637766E-03 after 894 steps, step: 0.87194E-04 mylbfgs> Energy and RMS force= -1046.427320 0.4794318973E-03 after 895 steps, step: 0.28152E-03 mylbfgs> Energy and RMS force= -1046.427321 0.2023052047E-03 after 896 steps, step: 0.19954E-03 mylbfgs> Energy and RMS force= -1046.427321 0.1629638220E-03 after 897 steps, step: 0.14453E-03 mylbfgs> Energy and RMS force= -1046.427321 0.1975060159E-03 after 898 steps, step: 0.20066E-03 mylbfgs> Energy and RMS force= -1046.427321 0.3611929886E-03 after 899 steps, step: 0.27517E-03 mylbfgs> Energy and RMS force= -1046.427321 0.2104025867E-03 after 900 steps, step: 0.16302E-03 mylbfgs> Energy and RMS force= -1046.427321 0.1749920616E-03 after 901 steps, step: 0.11078E-03 mylbfgs> Energy and RMS force= -1046.427321 0.2420553101E-03 after 902 steps, step: 0.14500E-03 mylbfgs> Energy and RMS force= -1046.427321 0.3716074261E-03 after 903 steps, step: 0.25924E-03 mylbfgs> Energy and RMS force= -1046.427321 0.2068947209E-03 after 904 steps, step: 0.11610E-03 mylbfgs> Energy and RMS force= -1046.427321 0.1882570470E-03 after 905 steps, step: 0.19301E-03 mylbfgs> Energy and RMS force= -1046.427321 0.2245783140E-03 after 906 steps, step: 0.17315E-03 mylbfgs> Energy and RMS force= -1046.427322 0.4152763574E-03 after 907 steps, step: 0.43162E-03 mylbfgs> Energy and RMS force= -1046.427322 0.2041867553E-03 after 908 steps, step: 0.14034E-03 mylbfgs> Energy and RMS force= -1046.427322 0.1801307698E-03 after 909 steps, step: 0.49602E-04 mylbfgs> Energy and RMS force= -1046.427322 0.2158443409E-03 after 910 steps, step: 0.11025E-03 mylbfgs> Energy and RMS force= -1046.427322 0.4094644835E-03 after 911 steps, step: 0.27368E-03 mylbfgs> Energy and RMS force= -1046.427322 0.2217538337E-03 after 912 steps, step: 0.15693E-03 mylbfgs> Energy and RMS force= -1046.427322 0.1769692266E-03 after 913 steps, step: 0.22293E-03 mylbfgs> Energy and RMS force= -1046.427322 0.2020293354E-03 after 914 steps, step: 0.19301E-03 mylbfgs> Energy and RMS force= -1046.427322 0.4195161540E-03 after 915 steps, step: 0.35835E-03 mylbfgs> Energy and RMS force= -1046.427322 0.1884249311E-03 after 916 steps, step: 0.77539E-04 mylbfgs> Energy and RMS force= -1046.427322 0.1714379854E-03 after 917 steps, step: 0.43827E-04 mylbfgs> Energy and RMS force= -1046.427322 0.2086141105E-03 after 918 steps, step: 0.10414E-03 mylbfgs> Energy and RMS force= -1046.427323 0.3163214833E-03 after 919 steps, step: 0.27215E-03 mylbfgs> Energy and RMS force= -1046.427323 0.2876488613E-03 after 920 steps, step: 0.43769E-03 mylbfgs> Energy and RMS force= -1046.427323 0.1715861927E-03 after 921 steps, step: 0.11087E-03 mylbfgs> Energy and RMS force= -1046.427323 0.2062824157E-03 after 922 steps, step: 0.16694E-03 mylbfgs> Energy and RMS force= -1046.427323 0.2684642836E-03 after 923 steps, step: 0.16726E-03 mylbfgs> Energy and RMS force= -1046.427323 0.2116193970E-03 after 924 steps, step: 0.27368E-03 mylbfgs> Energy and RMS force= -1046.427323 0.4223546691E-03 after 925 steps, step: 0.36734E-03 mylbfgs> Energy and RMS force= -1046.427323 0.1920339018E-03 after 926 steps, step: 0.15846E-03 mylbfgs> Energy and RMS force= -1046.427323 0.1762375300E-03 after 927 steps, step: 0.56789E-04 mylbfgs> Energy and RMS force= -1046.427323 0.2103934257E-03 after 928 steps, step: 0.17917E-03 mylbfgs> Energy and RMS force= -1046.427323 0.5414140811E-03 after 929 steps, step: 0.37107E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1859662586E-03 after 930 steps, step: 0.15371E-04 mylbfgs> Energy and RMS force= -1046.427324 0.1414159390E-03 after 931 steps, step: 0.71407E-04 mylbfgs> Energy and RMS force= -1046.427324 0.1783856904E-03 after 932 steps, step: 0.17230E-03 mylbfgs> Energy and RMS force= -1046.427324 0.2059229666E-03 after 933 steps, step: 0.21277E-03 mylbfgs> Energy and RMS force= -1046.427324 0.5850407731E-03 after 934 steps, step: 0.54079E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1469098807E-03 after 935 steps, step: 0.11855E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1336589743E-03 after 936 steps, step: 0.23476E-04 mylbfgs> Energy and RMS force= -1046.427324 0.1760655407E-03 after 937 steps, step: 0.93114E-04 mylbfgs> Energy and RMS force= -1046.427324 0.3826900179E-03 after 938 steps, step: 0.22315E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1742877985E-03 after 939 steps, step: 0.19346E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1308908789E-03 after 940 steps, step: 0.17234E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1593815793E-03 after 941 steps, step: 0.16924E-03 mylbfgs> Energy and RMS force= -1046.427324 0.3117457558E-03 after 942 steps, step: 0.24652E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1698190811E-03 after 943 steps, step: 0.12689E-03 mylbfgs> Energy and RMS force= -1046.427324 0.1342603719E-03 after 944 steps, step: 0.59521E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1734026170E-03 after 945 steps, step: 0.83200E-04 mylbfgs> Energy and RMS force= -1046.427325 0.2701885995E-03 after 946 steps, step: 0.15841E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1367147522E-03 after 947 steps, step: 0.65687E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1191784811E-03 after 948 steps, step: 0.12540E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1320772504E-03 after 949 steps, step: 0.96725E-04 mylbfgs> Energy and RMS force= -1046.427325 0.3454461751E-03 after 950 steps, step: 0.23035E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1323622049E-03 after 951 steps, step: 0.64359E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1167063843E-03 after 952 steps, step: 0.21984E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1528094974E-03 after 953 steps, step: 0.67769E-04 mylbfgs> Energy and RMS force= -1046.427325 0.2427717681E-03 after 954 steps, step: 0.16825E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1628008246E-03 after 955 steps, step: 0.23851E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1102800845E-03 after 956 steps, step: 0.84689E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1611854793E-03 after 957 steps, step: 0.13142E-03 mylbfgs> Energy and RMS force= -1046.427325 0.2080615538E-03 after 958 steps, step: 0.10155E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1522557290E-03 after 959 steps, step: 0.57294E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1613296400E-03 after 960 steps, step: 0.17634E-03 mylbfgs> Energy and RMS force= -1046.427325 0.2165479822E-03 after 961 steps, step: 0.10591E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1673095587E-03 after 962 steps, step: 0.54548E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1427715014E-03 after 963 steps, step: 0.24180E-03 mylbfgs> Energy and RMS force= -1046.427325 0.2387964446E-03 after 964 steps, step: 0.12191E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1557595314E-03 after 965 steps, step: 0.37735E-04 mylbfgs> Energy and RMS force= -1046.427325 0.1216082078E-03 after 966 steps, step: 0.13888E-03 mylbfgs> Energy and RMS force= -1046.427325 0.1330354458E-03 after 967 steps, step: 0.90550E-04 mylbfgs> Energy and RMS force= -1046.427326 0.3704126484E-03 after 968 steps, step: 0.27139E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1253313557E-03 after 969 steps, step: 0.13171E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1067953858E-03 after 970 steps, step: 0.31585E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1383197157E-03 after 971 steps, step: 0.96056E-04 mylbfgs> Energy and RMS force= -1046.427326 0.3598040940E-03 after 972 steps, step: 0.20572E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1535888103E-03 after 973 steps, step: 0.71142E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1063890621E-03 after 974 steps, step: 0.97891E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1281603590E-03 after 975 steps, step: 0.11368E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1571950953E-03 after 976 steps, step: 0.17629E-03 mylbfgs> Energy and RMS force= -1046.427326 0.5185282384E-03 after 977 steps, step: 0.41034E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1149564848E-03 after 978 steps, step: 0.11160E-03 mylbfgs> Energy and RMS force= -1046.427326 0.9777559240E-04 after 979 steps, step: 0.19976E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1257311782E-03 after 980 steps, step: 0.59265E-04 mylbfgs> Energy and RMS force= -1046.427326 0.2253510607E-03 after 981 steps, step: 0.14821E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1354465985E-03 after 982 steps, step: 0.20392E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1045541377E-03 after 983 steps, step: 0.12240E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1734830771E-03 after 984 steps, step: 0.19585E-03 mylbfgs> Energy and RMS force= -1046.427326 0.2203288718E-03 after 985 steps, step: 0.14539E-03 mylbfgs> Energy and RMS force= -1046.427326 0.1231938831E-03 after 986 steps, step: 0.16716E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1059204291E-03 after 987 steps, step: 0.35937E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1227792152E-03 after 988 steps, step: 0.55717E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1846677910E-03 after 989 steps, step: 0.21296E-03 mylbfgs> Energy and RMS force= -1046.427326 0.3794663281E-03 after 990 steps, step: 0.35504E-03 mylbfgs> Energy and RMS force= -1046.427326 0.9822070035E-04 after 991 steps, step: 0.93422E-04 mylbfgs> Energy and RMS force= -1046.427326 0.8790980877E-04 after 992 steps, step: 0.13568E-04 mylbfgs> Energy and RMS force= -1046.427326 0.1286592446E-03 after 993 steps, step: 0.83712E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1860424669E-03 after 994 steps, step: 0.13305E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1653273087E-03 after 995 steps, step: 0.24407E-03 mylbfgs> Energy and RMS force= -1046.427327 0.9493376635E-04 after 996 steps, step: 0.63009E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1209274237E-03 after 997 steps, step: 0.67008E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1449225129E-03 after 998 steps, step: 0.79927E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1412697155E-03 after 999 steps, step: 0.17924E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1194674987E-03 after 1000 steps, step: 0.87888E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1129861239E-03 after 1001 steps, step: 0.49829E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1314108497E-03 after 1002 steps, step: 0.82001E-04 mylbfgs> Energy and RMS force= -1046.427327 0.2054347536E-03 after 1003 steps, step: 0.14919E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1142871076E-03 after 1004 steps, step: 0.85559E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1066501335E-03 after 1005 steps, step: 0.10705E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1528349764E-03 after 1006 steps, step: 0.79734E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1868800769E-03 after 1007 steps, step: 0.13141E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1045487941E-03 after 1008 steps, step: 0.61884E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1051877918E-03 after 1009 steps, step: 0.31454E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1389364737E-03 after 1010 steps, step: 0.49200E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1521779591E-03 after 1011 steps, step: 0.11205E-03 mylbfgs> Energy and RMS force= -1046.427327 0.9680206133E-04 after 1012 steps, step: 0.62203E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1201432203E-03 after 1013 steps, step: 0.88273E-04 mylbfgs> Energy and RMS force= -1046.427327 0.2199607845E-03 after 1014 steps, step: 0.82069E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1460017119E-03 after 1015 steps, step: 0.40215E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1145170692E-03 after 1016 steps, step: 0.10629E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1199498042E-03 after 1017 steps, step: 0.67207E-04 mylbfgs> Energy and RMS force= -1046.427327 0.2339413071E-03 after 1018 steps, step: 0.15489E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1202748152E-03 after 1019 steps, step: 0.90536E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1020523975E-03 after 1020 steps, step: 0.31069E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1515595713E-03 after 1021 steps, step: 0.66924E-04 mylbfgs> Energy and RMS force= -1046.427327 0.2016124285E-03 after 1022 steps, step: 0.91809E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1242187132E-03 after 1023 steps, step: 0.36062E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1021459445E-03 after 1024 steps, step: 0.11128E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1500256396E-03 after 1025 steps, step: 0.62501E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1126903122E-03 after 1026 steps, step: 0.57667E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1157587347E-03 after 1027 steps, step: 0.10438E-03 mylbfgs> Energy and RMS force= -1046.427327 0.2343612028E-03 after 1028 steps, step: 0.91190E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1141724370E-03 after 1029 steps, step: 0.37141E-04 mylbfgs> Energy and RMS force= -1046.427327 0.9732840304E-04 after 1030 steps, step: 0.11797E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1344959248E-03 after 1031 steps, step: 0.36974E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1524088370E-03 after 1032 steps, step: 0.79154E-04 mylbfgs> Energy and RMS force= -1046.427327 0.3860727389E-03 after 1033 steps, step: 0.16948E-03 mylbfgs> Energy and RMS force= -1046.427327 0.1159787600E-03 after 1034 steps, step: 0.77217E-04 mylbfgs> Energy and RMS force= -1046.427327 0.7808998465E-04 after 1035 steps, step: 0.32413E-04 mylbfgs> Energy and RMS force= -1046.427327 0.1096758866E-03 after 1036 steps, step: 0.53806E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1192012793E-03 after 1037 steps, step: 0.63769E-04 mylbfgs> Energy and RMS force= -1046.427327 0.5449803716E-03 after 1038 steps, step: 0.18848E-03 mylbfgs> Energy and RMS force= -1046.427328 0.9518196434E-04 after 1039 steps, step: 0.46141E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7753488126E-04 after 1040 steps, step: 0.81899E-05 mylbfgs> Energy and RMS force= -1046.427328 0.1076409361E-03 after 1041 steps, step: 0.52204E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1152682722E-03 after 1042 steps, step: 0.76396E-04 mylbfgs> Energy and RMS force= -1046.427328 0.5186466634E-03 after 1043 steps, step: 0.27997E-03 mylbfgs> Energy and RMS force= -1046.427328 0.9474820702E-04 after 1044 steps, step: 0.52238E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8358737946E-04 after 1045 steps, step: 0.95774E-05 mylbfgs> Energy and RMS force= -1046.427328 0.1135152796E-03 after 1046 steps, step: 0.71297E-04 mylbfgs> Energy and RMS force= -1046.427328 0.3835749731E-03 after 1047 steps, step: 0.10864E-03 mylbfgs> Energy and RMS force= -1046.427328 0.1054969776E-03 after 1048 steps, step: 0.10532E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7060300138E-04 after 1049 steps, step: 0.21124E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9928205954E-04 after 1050 steps, step: 0.61417E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1067141768E-03 after 1051 steps, step: 0.59981E-04 mylbfgs> Energy and RMS force= -1046.427328 0.5287122269E-03 after 1052 steps, step: 0.19691E-03 mylbfgs> Energy and RMS force= -1046.427328 0.9017504660E-04 after 1053 steps, step: 0.30249E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6666607539E-04 after 1054 steps, step: 0.87834E-05 mylbfgs> Energy and RMS force= -1046.427328 0.8294787842E-04 after 1055 steps, step: 0.41844E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9942439694E-04 after 1056 steps, step: 0.53686E-04 mylbfgs> Energy and RMS force= -1046.427328 0.2881037437E-03 after 1057 steps, step: 0.15041E-03 mylbfgs> Energy and RMS force= -1046.427328 0.7787577300E-04 after 1058 steps, step: 0.22090E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7550482512E-04 after 1059 steps, step: 0.74052E-05 mylbfgs> Energy and RMS force= -1046.427328 0.1004774021E-03 after 1060 steps, step: 0.42712E-04 mylbfgs> Energy and RMS force= -1046.427328 0.2895567974E-03 after 1061 steps, step: 0.10686E-03 mylbfgs> Energy and RMS force= -1046.427328 0.1072758169E-03 after 1062 steps, step: 0.36124E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7838800729E-04 after 1063 steps, step: 0.41377E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9540899373E-04 after 1064 steps, step: 0.62538E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1032739493E-03 after 1065 steps, step: 0.80222E-04 mylbfgs> Energy and RMS force= -1046.427328 0.4980908191E-03 after 1066 steps, step: 0.18636E-03 mylbfgs> Energy and RMS force= -1046.427328 0.8521629118E-04 after 1067 steps, step: 0.42946E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6188183378E-04 after 1068 steps, step: 0.90805E-05 mylbfgs> Energy and RMS force= -1046.427328 0.7365455896E-04 after 1069 steps, step: 0.26158E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1652113732E-03 after 1070 steps, step: 0.48395E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8882939136E-04 after 1071 steps, step: 0.39406E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6723245754E-04 after 1072 steps, step: 0.64484E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7978683817E-04 after 1073 steps, step: 0.45426E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1956642759E-03 after 1074 steps, step: 0.82318E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7739350288E-04 after 1075 steps, step: 0.22470E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6586379839E-04 after 1076 steps, step: 0.20425E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8592463653E-04 after 1077 steps, step: 0.27325E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1529340706E-03 after 1078 steps, step: 0.57837E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8976098675E-04 after 1079 steps, step: 0.65224E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6754020075E-04 after 1080 steps, step: 0.64763E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1143397327E-03 after 1081 steps, step: 0.81162E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1032245168E-03 after 1082 steps, step: 0.49885E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8869703347E-04 after 1083 steps, step: 0.27247E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1861598926E-03 after 1084 steps, step: 0.91997E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1048508655E-03 after 1085 steps, step: 0.40086E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7908078866E-04 after 1086 steps, step: 0.86587E-05 mylbfgs> Energy and RMS force= -1046.427328 0.9773065914E-04 after 1087 steps, step: 0.76135E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1963007751E-03 after 1088 steps, step: 0.87632E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1048502669E-03 after 1089 steps, step: 0.16026E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8110866020E-04 after 1090 steps, step: 0.50781E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1028232005E-03 after 1091 steps, step: 0.53941E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1054752823E-03 after 1092 steps, step: 0.77993E-04 mylbfgs> Energy and RMS force= -1046.427328 0.4502709178E-03 after 1093 steps, step: 0.17461E-03 mylbfgs> Energy and RMS force= -1046.427328 0.9700586032E-04 after 1094 steps, step: 0.24500E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6268643253E-04 after 1095 steps, step: 0.84746E-05 mylbfgs> Energy and RMS force= -1046.427328 0.8321578568E-04 after 1096 steps, step: 0.57734E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1407190084E-03 after 1097 steps, step: 0.75021E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9324176136E-04 after 1098 steps, step: 0.97052E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8309703051E-04 after 1099 steps, step: 0.79233E-04 mylbfgs> Energy and RMS force= -1046.427328 0.2426813950E-03 after 1100 steps, step: 0.10310E-03 mylbfgs> Energy and RMS force= -1046.427328 0.8253287515E-04 after 1101 steps, step: 0.20634E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6740045006E-04 after 1102 steps, step: 0.12255E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9054565989E-04 after 1103 steps, step: 0.38606E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1184037414E-03 after 1104 steps, step: 0.69043E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1094881477E-03 after 1105 steps, step: 0.12124E-03 mylbfgs> Energy and RMS force= -1046.427328 0.6538907855E-04 after 1106 steps, step: 0.43014E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8031708759E-04 after 1107 steps, step: 0.46822E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1137745267E-03 after 1108 steps, step: 0.34854E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8169539754E-04 after 1109 steps, step: 0.44937E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7981123961E-04 after 1110 steps, step: 0.59268E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1418624804E-03 after 1111 steps, step: 0.86254E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8006267879E-04 after 1112 steps, step: 0.10141E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7303228901E-04 after 1113 steps, step: 0.23999E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8979553344E-04 after 1114 steps, step: 0.50603E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1565180341E-03 after 1115 steps, step: 0.78728E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8316076107E-04 after 1116 steps, step: 0.49079E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6823573449E-04 after 1117 steps, step: 0.32652E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8205800888E-04 after 1118 steps, step: 0.36576E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1221802133E-03 after 1119 steps, step: 0.63540E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8371761886E-04 after 1120 steps, step: 0.60668E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6902100992E-04 after 1121 steps, step: 0.30787E-04 mylbfgs> Energy and RMS force= -1046.427328 0.9527536460E-04 after 1122 steps, step: 0.49915E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8941855696E-04 after 1123 steps, step: 0.30216E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8086296373E-04 after 1124 steps, step: 0.45641E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1243544756E-03 after 1125 steps, step: 0.67144E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7720807908E-04 after 1126 steps, step: 0.32195E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7271803395E-04 after 1127 steps, step: 0.18832E-04 mylbfgs> Energy and RMS force= -1046.427328 0.8262435349E-04 after 1128 steps, step: 0.49207E-04 mylbfgs> Energy and RMS force= -1046.427328 0.1354345314E-03 after 1129 steps, step: 0.60856E-04 mylbfgs> Energy and RMS force= -1046.427328 0.7944589450E-04 after 1130 steps, step: 0.39411E-04 mylbfgs> Energy and RMS force= -1046.427328 0.6529062969E-04 after 1131 steps, step: 0.49795E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8542651252E-04 after 1132 steps, step: 0.37399E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1134427699E-03 after 1133 steps, step: 0.66284E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8844385241E-04 after 1134 steps, step: 0.46371E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7210167732E-04 after 1135 steps, step: 0.36641E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8336105697E-04 after 1136 steps, step: 0.41713E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1073434960E-03 after 1137 steps, step: 0.54131E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6379967703E-04 after 1138 steps, step: 0.28706E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5946081460E-04 after 1139 steps, step: 0.26947E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7065271751E-04 after 1140 steps, step: 0.28179E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9758876292E-04 after 1141 steps, step: 0.57319E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6633287903E-04 after 1142 steps, step: 0.29456E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6016934564E-04 after 1143 steps, step: 0.21952E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7352959914E-04 after 1144 steps, step: 0.32285E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1095440783E-03 after 1145 steps, step: 0.55178E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6232523186E-04 after 1146 steps, step: 0.28969E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5733310831E-04 after 1147 steps, step: 0.28512E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7003701495E-04 after 1148 steps, step: 0.28649E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1294473700E-03 after 1149 steps, step: 0.66212E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6009885646E-04 after 1150 steps, step: 0.16527E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4866582451E-04 after 1151 steps, step: 0.79909E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5392408657E-04 after 1152 steps, step: 0.19323E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8887224225E-04 after 1153 steps, step: 0.40034E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6058778835E-04 after 1154 steps, step: 0.41250E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5582998703E-04 after 1155 steps, step: 0.35377E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6643576632E-04 after 1156 steps, step: 0.32919E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6389064301E-04 after 1157 steps, step: 0.19703E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6048366175E-04 after 1158 steps, step: 0.29728E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6700671686E-04 after 1159 steps, step: 0.30874E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6198680146E-04 after 1160 steps, step: 0.28620E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7930944712E-04 after 1161 steps, step: 0.51864E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7200978104E-04 after 1162 steps, step: 0.32280E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5292475599E-04 after 1163 steps, step: 0.10187E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5609436161E-04 after 1164 steps, step: 0.23267E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8536847711E-04 after 1165 steps, step: 0.36322E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6133160785E-04 after 1166 steps, step: 0.43605E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5462672788E-04 after 1167 steps, step: 0.41642E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8355377671E-04 after 1168 steps, step: 0.46957E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5796246072E-04 after 1169 steps, step: 0.12331E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5789087705E-04 after 1170 steps, step: 0.18492E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8227986868E-04 after 1171 steps, step: 0.32981E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7164088605E-04 after 1172 steps, step: 0.50994E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5798484755E-04 after 1173 steps, step: 0.38364E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6854948525E-04 after 1174 steps, step: 0.68701E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1828948105E-03 after 1175 steps, step: 0.74431E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6229250006E-04 after 1176 steps, step: 0.13941E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4756927042E-04 after 1177 steps, step: 0.41453E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6548327239E-04 after 1178 steps, step: 0.26481E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7202037319E-04 after 1179 steps, step: 0.44520E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2263391816E-03 after 1180 steps, step: 0.12585E-03 mylbfgs> Energy and RMS force= -1046.427329 0.6441493217E-04 after 1181 steps, step: 0.40694E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4627408356E-04 after 1182 steps, step: 0.14536E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6000364737E-04 after 1183 steps, step: 0.40367E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1140311724E-03 after 1184 steps, step: 0.56320E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5762159528E-04 after 1185 steps, step: 0.53635E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4419617717E-04 after 1186 steps, step: 0.25664E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7369042117E-04 after 1187 steps, step: 0.32118E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7378709980E-04 after 1188 steps, step: 0.35481E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5471191595E-04 after 1189 steps, step: 0.22714E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7725051946E-04 after 1190 steps, step: 0.65056E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1250375333E-03 after 1191 steps, step: 0.50631E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5984936874E-04 after 1192 steps, step: 0.66122E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4623865794E-04 after 1193 steps, step: 0.13263E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6237279804E-04 after 1194 steps, step: 0.31247E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6454617029E-04 after 1195 steps, step: 0.46516E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2319056201E-03 after 1196 steps, step: 0.11295E-03 mylbfgs> Energy and RMS force= -1046.427329 0.5734075956E-04 after 1197 steps, step: 0.27480E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3625012976E-04 after 1198 steps, step: 0.62188E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4674482180E-04 after 1199 steps, step: 0.27613E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6816927323E-04 after 1200 steps, step: 0.39424E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9383784192E-04 after 1201 steps, step: 0.87171E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4850067091E-04 after 1202 steps, step: 0.15249E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4998456411E-04 after 1203 steps, step: 0.60828E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6934777812E-04 after 1204 steps, step: 0.21116E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9318581942E-04 after 1205 steps, step: 0.59169E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5082163589E-04 after 1206 steps, step: 0.27014E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4841625481E-04 after 1207 steps, step: 0.35771E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5791511944E-04 after 1208 steps, step: 0.30322E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8716724896E-04 after 1209 steps, step: 0.74436E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6271272996E-04 after 1210 steps, step: 0.26157E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4743714427E-04 after 1211 steps, step: 0.65667E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4668257469E-04 after 1212 steps, step: 0.12407E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6503610837E-04 after 1213 steps, step: 0.41199E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8333727171E-04 after 1214 steps, step: 0.68726E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4706301054E-04 after 1215 steps, step: 0.29591E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4975042160E-04 after 1216 steps, step: 0.24139E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6571059450E-04 after 1217 steps, step: 0.36662E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1184218577E-03 after 1218 steps, step: 0.62520E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4707682784E-04 after 1219 steps, step: 0.46063E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4272053959E-04 after 1220 steps, step: 0.69699E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5348067080E-04 after 1221 steps, step: 0.18642E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8610623629E-04 after 1222 steps, step: 0.49340E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8153089084E-04 after 1223 steps, step: 0.75238E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4135554120E-04 after 1224 steps, step: 0.91152E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4687313077E-04 after 1225 steps, step: 0.18057E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5744108213E-04 after 1226 steps, step: 0.20952E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1017900693E-03 after 1227 steps, step: 0.64842E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4923846941E-04 after 1228 steps, step: 0.30998E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4354867571E-04 after 1229 steps, step: 0.10070E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4986089320E-04 after 1230 steps, step: 0.23406E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9033270325E-04 after 1231 steps, step: 0.40211E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4810827319E-04 after 1232 steps, step: 0.25065E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3844937191E-04 after 1233 steps, step: 0.26053E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4588759113E-04 after 1234 steps, step: 0.22974E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8124179689E-04 after 1235 steps, step: 0.40928E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4805808766E-04 after 1236 steps, step: 0.27027E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4033629364E-04 after 1237 steps, step: 0.13131E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5939886156E-04 after 1238 steps, step: 0.23984E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7756186307E-04 after 1239 steps, step: 0.32175E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4992961294E-04 after 1240 steps, step: 0.14786E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4410119816E-04 after 1241 steps, step: 0.41867E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4914422123E-04 after 1242 steps, step: 0.23045E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9851551499E-04 after 1243 steps, step: 0.76887E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4778169177E-04 after 1244 steps, step: 0.16841E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4094235028E-04 after 1245 steps, step: 0.64964E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4635724073E-04 after 1246 steps, step: 0.14757E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8846350025E-04 after 1247 steps, step: 0.48415E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4789720888E-04 after 1248 steps, step: 0.28215E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3498040920E-04 after 1249 steps, step: 0.41764E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3999164420E-04 after 1250 steps, step: 0.26723E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6904224764E-04 after 1251 steps, step: 0.42775E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3458810348E-04 after 1252 steps, step: 0.11264E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3144618602E-04 after 1253 steps, step: 0.76865E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3697754316E-04 after 1254 steps, step: 0.82898E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7140037211E-04 after 1255 steps, step: 0.28948E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3257391032E-04 after 1256 steps, step: 0.14341E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2810044049E-04 after 1257 steps, step: 0.21756E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3393670942E-04 after 1258 steps, step: 0.18268E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6044253418E-04 after 1259 steps, step: 0.32494E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3479131003E-04 after 1260 steps, step: 0.28560E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2750290320E-04 after 1261 steps, step: 0.77028E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4441468754E-04 after 1262 steps, step: 0.14756E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6511655112E-04 after 1263 steps, step: 0.21573E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3536615645E-04 after 1264 steps, step: 0.96478E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2748952757E-04 after 1265 steps, step: 0.28667E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3218544737E-04 after 1266 steps, step: 0.16394E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3558382030E-04 after 1267 steps, step: 0.29922E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1996605229E-03 after 1268 steps, step: 0.53493E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2637922507E-04 after 1269 steps, step: 0.27065E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2071821887E-04 after 1270 steps, step: 0.35187E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2622329220E-04 after 1271 steps, step: 0.72972E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2949373102E-04 after 1272 steps, step: 0.16300E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1402677416E-03 after 1273 steps, step: 0.54418E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2658865197E-04 after 1274 steps, step: 0.43989E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2047581912E-04 after 1275 steps, step: 0.46129E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2674078575E-04 after 1276 steps, step: 0.18128E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4201386222E-04 after 1277 steps, step: 0.18109E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3238425795E-04 after 1278 steps, step: 0.28035E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2291416666E-04 after 1279 steps, step: 0.72254E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3035273321E-04 after 1280 steps, step: 0.11629E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4388204244E-04 after 1281 steps, step: 0.15559E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3040523110E-04 after 1282 steps, step: 0.13613E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3048769791E-04 after 1283 steps, step: 0.31189E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3368026234E-04 after 1284 steps, step: 0.12803E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3036460076E-04 after 1285 steps, step: 0.88870E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7227490528E-04 after 1286 steps, step: 0.27813E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2609555687E-04 after 1287 steps, step: 0.60787E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2311156639E-04 after 1288 steps, step: 0.30924E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2779519150E-04 after 1289 steps, step: 0.21351E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8398034943E-04 after 1290 steps, step: 0.29211E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2702651335E-04 after 1291 steps, step: 0.16139E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1876887247E-04 after 1292 steps, step: 0.56027E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2516311746E-04 after 1293 steps, step: 0.15679E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2704471208E-04 after 1294 steps, step: 0.14796E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1042445286E-03 after 1295 steps, step: 0.39848E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2544574464E-04 after 1296 steps, step: 0.34623E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1726084148E-04 after 1297 steps, step: 0.27038E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2339215258E-04 after 1298 steps, step: 0.11886E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2798564005E-04 after 1299 steps, step: 0.17393E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1099780214E-03 after 1300 steps, step: 0.54665E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2308193974E-04 after 1301 steps, step: 0.92488E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2016846887E-04 after 1302 steps, step: 0.19469E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2640662218E-04 after 1303 steps, step: 0.13850E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6941548671E-04 after 1304 steps, step: 0.24694E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2628897951E-04 after 1305 steps, step: 0.10695E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1897524610E-04 after 1306 steps, step: 0.10228E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2327725506E-04 after 1307 steps, step: 0.13694E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2769271212E-04 after 1308 steps, step: 0.18408E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8463662706E-04 after 1309 steps, step: 0.40415E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2006314572E-04 after 1310 steps, step: 0.11165E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1698532966E-04 after 1311 steps, step: 0.23453E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2258006706E-04 after 1312 steps, step: 0.63598E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2985388096E-04 after 1313 steps, step: 0.17107E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4892474027E-04 after 1314 steps, step: 0.35387E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1806004615E-04 after 1315 steps, step: 0.26377E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1871728483E-04 after 1316 steps, step: 0.47685E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2546931174E-04 after 1317 steps, step: 0.10138E-04 mylbfgs> Energy and RMS force= -1046.427329 0.5561639686E-04 after 1318 steps, step: 0.20048E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2103472625E-04 after 1319 steps, step: 0.41107E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1590140843E-04 after 1320 steps, step: 0.32915E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2035659192E-04 after 1321 steps, step: 0.60319E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2424784208E-04 after 1322 steps, step: 0.12154E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3449281425E-04 after 1323 steps, step: 0.24359E-04 mylbfgs> Energy and RMS force= -1046.427329 0.4592476448E-04 after 1324 steps, step: 0.33598E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1487869864E-04 after 1325 steps, step: 0.92811E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1554521287E-04 after 1326 steps, step: 0.22595E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2138298473E-04 after 1327 steps, step: 0.60183E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3284820128E-04 after 1328 steps, step: 0.16267E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2938131318E-04 after 1329 steps, step: 0.28176E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1512774666E-04 after 1330 steps, step: 0.49226E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1934401134E-04 after 1331 steps, step: 0.99506E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2316076036E-04 after 1332 steps, step: 0.89689E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4792833154E-04 after 1333 steps, step: 0.27685E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1671123006E-04 after 1334 steps, step: 0.50536E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1565757883E-04 after 1335 steps, step: 0.33092E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1936210922E-04 after 1336 steps, step: 0.76776E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3294745500E-04 after 1337 steps, step: 0.15093E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1711910562E-04 after 1338 steps, step: 0.12403E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1276360326E-04 after 1339 steps, step: 0.77473E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1757434816E-04 after 1340 steps, step: 0.95901E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2526968620E-04 after 1341 steps, step: 0.10464E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1927451588E-04 after 1342 steps, step: 0.82494E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1576150271E-04 after 1343 steps, step: 0.11827E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3452830935E-04 after 1344 steps, step: 0.11366E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1826906038E-04 after 1345 steps, step: 0.15346E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1540263266E-04 after 1346 steps, step: 0.40232E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1647910295E-04 after 1347 steps, step: 0.89241E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1548011550E-04 after 1348 steps, step: 0.11750E-04 mylbfgs> Energy and RMS force= -1046.427329 0.3231456562E-04 after 1349 steps, step: 0.21109E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1487345301E-04 after 1350 steps, step: 0.12848E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1086907781E-04 after 1351 steps, step: 0.31740E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1613328716E-04 after 1352 steps, step: 0.39787E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2276857635E-04 after 1353 steps, step: 0.66162E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1226466841E-04 after 1354 steps, step: 0.26899E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1020560046E-04 after 1355 steps, step: 0.85914E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1117840436E-04 after 1356 steps, step: 0.59462E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1868858540E-04 after 1357 steps, step: 0.12031E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2494237643E-04 after 1358 steps, step: 0.15631E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1041117337E-04 after 1359 steps, step: 0.45727E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1115422472E-04 after 1360 steps, step: 0.30336E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1404271466E-04 after 1361 steps, step: 0.36378E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3128969739E-04 after 1362 steps, step: 0.13475E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1428208750E-04 after 1363 steps, step: 0.12325E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1027661137E-04 after 1364 steps, step: 0.76458E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1359667851E-04 after 1365 steps, step: 0.11601E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1932681373E-04 after 1366 steps, step: 0.97360E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1338908532E-04 after 1367 steps, step: 0.57094E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1689310164E-04 after 1368 steps, step: 0.70163E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1284192400E-04 after 1369 steps, step: 0.31775E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1164143419E-04 after 1370 steps, step: 0.18802E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2852187806E-04 after 1371 steps, step: 0.15378E-04 mylbfgs> Energy and RMS force= -1046.427329 0.1365430641E-04 after 1372 steps, step: 0.81290E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9376765539E-05 after 1373 steps, step: 0.19839E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7572200612E-05 after 1374 steps, step: 0.58795E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1796117162E-04 after 1375 steps, step: 0.87164E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1193365130E-04 after 1376 steps, step: 0.68386E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9498096285E-05 after 1377 steps, step: 0.50331E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1314710870E-04 after 1378 steps, step: 0.80753E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1526765133E-04 after 1379 steps, step: 0.67377E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1119985302E-04 after 1380 steps, step: 0.38610E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1112971526E-04 after 1381 steps, step: 0.89733E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1409856499E-04 after 1382 steps, step: 0.54328E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1125224997E-04 after 1383 steps, step: 0.46700E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1357384879E-04 after 1384 steps, step: 0.94904E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1439197422E-04 after 1385 steps, step: 0.49451E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1152168098E-04 after 1386 steps, step: 0.17731E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1485187555E-04 after 1387 steps, step: 0.10215E-04 mylbfgs> Energy and RMS force= -1046.427329 0.2109155356E-04 after 1388 steps, step: 0.90321E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1037066514E-04 after 1389 steps, step: 0.10457E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7427944620E-05 after 1390 steps, step: 0.28139E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1055088357E-04 after 1391 steps, step: 0.56447E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1095482982E-04 after 1392 steps, step: 0.75462E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3866182055E-04 after 1393 steps, step: 0.18654E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9926031485E-05 after 1394 steps, step: 0.40680E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6915341940E-05 after 1395 steps, step: 0.12944E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9080247257E-05 after 1396 steps, step: 0.48030E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1338455951E-04 after 1397 steps, step: 0.75976E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2027021713E-04 after 1398 steps, step: 0.18400E-04 mylbfgs> Energy and RMS force= -1046.427329 0.8887797464E-05 after 1399 steps, step: 0.26246E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8170408044E-05 after 1400 steps, step: 0.84311E-06 mylbfgs> Energy and RMS force= -1046.427329 0.9594973538E-05 after 1401 steps, step: 0.34394E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2476651859E-04 after 1402 steps, step: 0.10197E-04 mylbfgs> Energy and RMS force= -1046.427329 0.9065766659E-05 after 1403 steps, step: 0.24951E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7110448389E-05 after 1404 steps, step: 0.31646E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8638431299E-05 after 1405 steps, step: 0.50997E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1241468520E-04 after 1406 steps, step: 0.89695E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2043771532E-04 after 1407 steps, step: 0.15731E-04 mylbfgs> Energy and RMS force= -1046.427329 0.7438488326E-05 after 1408 steps, step: 0.22366E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7230999500E-05 after 1409 steps, step: 0.14970E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8809358632E-05 after 1410 steps, step: 0.21855E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1988023035E-04 after 1411 steps, step: 0.72850E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8713276938E-05 after 1412 steps, step: 0.57716E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7023657396E-05 after 1413 steps, step: 0.45042E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8330521309E-05 after 1414 steps, step: 0.65722E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1149543602E-04 after 1415 steps, step: 0.79966E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1383101875E-04 after 1416 steps, step: 0.12069E-04 mylbfgs> Energy and RMS force= -1046.427329 0.6868849314E-05 after 1417 steps, step: 0.18784E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7238530705E-05 after 1418 steps, step: 0.18361E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8874192198E-05 after 1419 steps, step: 0.20338E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1605408685E-04 after 1420 steps, step: 0.82369E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7785870354E-05 after 1421 steps, step: 0.57338E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7085061823E-05 after 1422 steps, step: 0.50291E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8628605800E-05 after 1423 steps, step: 0.56966E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1652870696E-04 after 1424 steps, step: 0.84100E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7498685586E-05 after 1425 steps, step: 0.13488E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5850699538E-05 after 1426 steps, step: 0.17223E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6641631016E-05 after 1427 steps, step: 0.14760E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8986425854E-05 after 1428 steps, step: 0.43974E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1827631651E-04 after 1429 steps, step: 0.98341E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6016907549E-05 after 1430 steps, step: 0.11344E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5384673627E-05 after 1431 steps, step: 0.17450E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6722267313E-05 after 1432 steps, step: 0.32987E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1306743617E-04 after 1433 steps, step: 0.52067E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6448562125E-05 after 1434 steps, step: 0.40360E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4999543469E-05 after 1435 steps, step: 0.17228E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6888371200E-05 after 1436 steps, step: 0.23293E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9905950380E-05 after 1437 steps, step: 0.34621E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6196077423E-05 after 1438 steps, step: 0.18009E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5476902057E-05 after 1439 steps, step: 0.44914E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7004966322E-05 after 1440 steps, step: 0.25982E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7156171883E-05 after 1441 steps, step: 0.60127E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1107810241E-04 after 1442 steps, step: 0.51230E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7016949733E-05 after 1443 steps, step: 0.33176E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5873577637E-05 after 1444 steps, step: 0.19155E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6722953398E-05 after 1445 steps, step: 0.21806E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1196852378E-04 after 1446 steps, step: 0.66927E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6157636130E-05 after 1447 steps, step: 0.34052E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5766117811E-05 after 1448 steps, step: 0.29963E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6936229972E-05 after 1449 steps, step: 0.39081E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1278558760E-04 after 1450 steps, step: 0.61324E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5574600560E-05 after 1451 steps, step: 0.11446E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4841512210E-05 after 1452 steps, step: 0.12769E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5481131062E-05 after 1453 steps, step: 0.19449E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1205988970E-04 after 1454 steps, step: 0.47951E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4778055459E-05 after 1455 steps, step: 0.29953E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3950946530E-05 after 1456 steps, step: 0.17718E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5025293893E-05 after 1457 steps, step: 0.24376E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8634318335E-05 after 1458 steps, step: 0.34324E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5166012811E-05 after 1459 steps, step: 0.34824E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4066971734E-05 after 1460 steps, step: 0.18324E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7421301191E-05 after 1461 steps, step: 0.27721E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6063732455E-05 after 1462 steps, step: 0.20919E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4996697980E-05 after 1463 steps, step: 0.16483E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6503679778E-05 after 1464 steps, step: 0.50898E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8766661982E-05 after 1465 steps, step: 0.33957E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5259986229E-05 after 1466 steps, step: 0.56877E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4164749076E-05 after 1467 steps, step: 0.24115E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4715042026E-05 after 1468 steps, step: 0.20492E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8205138403E-05 after 1469 steps, step: 0.55423E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8043724074E-05 after 1470 steps, step: 0.73260E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3982112655E-05 after 1471 steps, step: 0.10741E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4539823712E-05 after 1472 steps, step: 0.11806E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5661718094E-05 after 1473 steps, step: 0.20987E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1530728892E-04 after 1474 steps, step: 0.67064E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4671660877E-05 after 1475 steps, step: 0.18139E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3748401221E-05 after 1476 steps, step: 0.12546E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4665940452E-05 after 1477 steps, step: 0.27615E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6601060070E-05 after 1478 steps, step: 0.36941E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7195803063E-05 after 1479 steps, step: 0.60375E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4064997355E-05 after 1480 steps, step: 0.10587E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4759069088E-05 after 1481 steps, step: 0.11541E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5411772285E-05 after 1482 steps, step: 0.19772E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1486102984E-04 after 1483 steps, step: 0.62421E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4030362982E-05 after 1484 steps, step: 0.13073E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3223670932E-05 after 1485 steps, step: 0.94109E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4253703424E-05 after 1486 steps, step: 0.24842E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6468100488E-05 after 1487 steps, step: 0.32762E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5078392405E-05 after 1488 steps, step: 0.40615E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4074702514E-05 after 1489 steps, step: 0.19601E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4927069659E-05 after 1490 steps, step: 0.20657E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6063619861E-05 after 1491 steps, step: 0.20660E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5077996218E-05 after 1492 steps, step: 0.36694E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6333663157E-05 after 1493 steps, step: 0.47086E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4646941458E-05 after 1494 steps, step: 0.26463E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4752790112E-05 after 1495 steps, step: 0.21062E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8217974826E-05 after 1496 steps, step: 0.39890E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4683629959E-05 after 1497 steps, step: 0.29373E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4074943261E-05 after 1498 steps, step: 0.92292E-06 mylbfgs> Energy and RMS force= -1046.427329 0.5103318486E-05 after 1499 steps, step: 0.29533E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1049078678E-04 after 1500 steps, step: 0.48786E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5309878484E-05 after 1501 steps, step: 0.20430E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3978057825E-05 after 1502 steps, step: 0.30967E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4497113147E-05 after 1503 steps, step: 0.26586E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6098384898E-05 after 1504 steps, step: 0.47963E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9979751149E-05 after 1505 steps, step: 0.84493E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4061128242E-05 after 1506 steps, step: 0.99100E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4139994706E-05 after 1507 steps, step: 0.74748E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4844354622E-05 after 1508 steps, step: 0.19726E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1218763677E-04 after 1509 steps, step: 0.61459E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4489678112E-05 after 1510 steps, step: 0.35393E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3550111113E-05 after 1511 steps, step: 0.26127E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4331763998E-05 after 1512 steps, step: 0.36708E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6565710247E-05 after 1513 steps, step: 0.45581E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5087535034E-05 after 1514 steps, step: 0.57450E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3958243550E-05 after 1515 steps, step: 0.10458E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4803502353E-05 after 1516 steps, step: 0.12902E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5349218329E-05 after 1517 steps, step: 0.20816E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4274143415E-05 after 1518 steps, step: 0.42858E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8062568185E-05 after 1519 steps, step: 0.66683E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4095323436E-05 after 1520 steps, step: 0.14629E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3777177679E-05 after 1521 steps, step: 0.83202E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4746767143E-05 after 1522 steps, step: 0.23493E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7705487371E-05 after 1523 steps, step: 0.36219E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4595429788E-05 after 1524 steps, step: 0.33284E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3820338117E-05 after 1525 steps, step: 0.36279E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5776160188E-05 after 1526 steps, step: 0.39552E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4975400929E-05 after 1527 steps, step: 0.32478E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3906675671E-05 after 1528 steps, step: 0.20529E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5469840082E-05 after 1529 steps, step: 0.31229E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5476137526E-05 after 1530 steps, step: 0.25387E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4457853425E-05 after 1531 steps, step: 0.17280E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5146900865E-05 after 1532 steps, step: 0.51063E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7112872078E-05 after 1533 steps, step: 0.40042E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4991822027E-05 after 1534 steps, step: 0.18682E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4042562728E-05 after 1535 steps, step: 0.48809E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4701704197E-05 after 1536 steps, step: 0.26836E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5178472608E-05 after 1537 steps, step: 0.61500E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6145960954E-05 after 1538 steps, step: 0.27016E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4391974197E-05 after 1539 steps, step: 0.74559E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3966330073E-05 after 1540 steps, step: 0.23959E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5162245252E-05 after 1541 steps, step: 0.36439E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4761698805E-05 after 1542 steps, step: 0.57063E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4901215617E-05 after 1543 steps, step: 0.42967E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4056562102E-05 after 1544 steps, step: 0.27889E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4336092069E-05 after 1545 steps, step: 0.21262E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6531769661E-05 after 1546 steps, step: 0.32766E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4007470640E-05 after 1547 steps, step: 0.21699E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3704841502E-05 after 1548 steps, step: 0.23945E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4669731036E-05 after 1549 steps, step: 0.37713E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7135672289E-05 after 1550 steps, step: 0.63371E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4094159678E-05 after 1551 steps, step: 0.18665E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4046554537E-05 after 1552 steps, step: 0.22814E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4644400716E-05 after 1553 steps, step: 0.25205E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1038886741E-04 after 1554 steps, step: 0.68425E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3875466354E-05 after 1555 steps, step: 0.14889E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3331446962E-05 after 1556 steps, step: 0.10680E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3883144656E-05 after 1557 steps, step: 0.26489E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5980310341E-05 after 1558 steps, step: 0.41456E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4007445816E-05 after 1559 steps, step: 0.49792E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2736199422E-05 after 1560 steps, step: 0.11348E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3196910694E-05 after 1561 steps, step: 0.14692E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3814803394E-05 after 1562 steps, step: 0.16601E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3077469922E-05 after 1563 steps, step: 0.24595E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4662977174E-05 after 1564 steps, step: 0.37008E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3103275591E-05 after 1565 steps, step: 0.14498E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3008773640E-05 after 1566 steps, step: 0.13040E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3913532782E-05 after 1567 steps, step: 0.25711E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5267893552E-05 after 1568 steps, step: 0.32786E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2969275213E-05 after 1569 steps, step: 0.74520E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2791345274E-05 after 1570 steps, step: 0.15074E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3152912958E-05 after 1571 steps, step: 0.16459E-05 mylbfgs> Energy and RMS force= -1046.427329 0.7815827996E-05 after 1572 steps, step: 0.40426E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2589920034E-05 after 1573 steps, step: 0.10865E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2067976482E-05 after 1574 steps, step: 0.43424E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2643398269E-05 after 1575 steps, step: 0.11907E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3566084772E-05 after 1576 steps, step: 0.18166E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3364340470E-05 after 1577 steps, step: 0.32164E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2468627178E-05 after 1578 steps, step: 0.11398E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3021076574E-05 after 1579 steps, step: 0.13786E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3825587557E-05 after 1580 steps, step: 0.15332E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3046538200E-05 after 1581 steps, step: 0.26486E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4181031699E-05 after 1582 steps, step: 0.33070E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3082171561E-05 after 1583 steps, step: 0.21981E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2860754721E-05 after 1584 steps, step: 0.12166E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4516392922E-05 after 1585 steps, step: 0.27792E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2971743687E-05 after 1586 steps, step: 0.18732E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2845991479E-05 after 1587 steps, step: 0.12435E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3985637498E-05 after 1588 steps, step: 0.30219E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5411073633E-05 after 1589 steps, step: 0.34824E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2977187797E-05 after 1590 steps, step: 0.52663E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2615104380E-05 after 1591 steps, step: 0.15377E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2839980129E-05 after 1592 steps, step: 0.14718E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9271672719E-05 after 1593 steps, step: 0.48084E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2425481105E-05 after 1594 steps, step: 0.57230E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1997180936E-05 after 1595 steps, step: 0.28647E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2631337094E-05 after 1596 steps, step: 0.15033E-05 mylbfgs> Energy and RMS force= -1046.427329 0.4150713122E-05 after 1597 steps, step: 0.25603E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3064937440E-05 after 1598 steps, step: 0.34895E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2328398378E-05 after 1599 steps, step: 0.14142E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3276638756E-05 after 1600 steps, step: 0.21888E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3522410738E-05 after 1601 steps, step: 0.13690E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3096259871E-05 after 1602 steps, step: 0.17620E-05 mylbfgs> Energy and RMS force= -1046.427329 0.5786631299E-05 after 1603 steps, step: 0.43898E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3022183771E-05 after 1604 steps, step: 0.15472E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2614449859E-05 after 1605 steps, step: 0.45852E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3155279174E-05 after 1606 steps, step: 0.24589E-05 mylbfgs> Energy and RMS force= -1046.427329 0.6431996943E-05 after 1607 steps, step: 0.31718E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2802583920E-05 after 1608 steps, step: 0.27832E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2047569894E-05 after 1609 steps, step: 0.10278E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2641622077E-05 after 1610 steps, step: 0.17923E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2834714705E-05 after 1611 steps, step: 0.24579E-05 mylbfgs> Energy and RMS force= -1046.427329 0.9541324612E-05 after 1612 steps, step: 0.56895E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2699195360E-05 after 1613 steps, step: 0.11447E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1904291541E-05 after 1614 steps, step: 0.34151E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2402470696E-05 after 1615 steps, step: 0.15271E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3966235754E-05 after 1616 steps, step: 0.25154E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2501989047E-05 after 1617 steps, step: 0.37108E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1767469228E-05 after 1618 steps, step: 0.90591E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2474703070E-05 after 1619 steps, step: 0.13226E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3003257227E-05 after 1620 steps, step: 0.12044E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2383963067E-05 after 1621 steps, step: 0.10943E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3721311876E-05 after 1622 steps, step: 0.30805E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2297537494E-05 after 1623 steps, step: 0.75600E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1920375654E-05 after 1624 steps, step: 0.18065E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2544610680E-05 after 1625 steps, step: 0.17640E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3987701977E-05 after 1626 steps, step: 0.17881E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1876809459E-05 after 1627 steps, step: 0.17130E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1305467671E-05 after 1628 steps, step: 0.70312E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1773919895E-05 after 1629 steps, step: 0.11896E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1911461987E-05 after 1630 steps, step: 0.14648E-05 mylbfgs> Energy and RMS force= -1046.427329 0.8429278583E-05 after 1631 steps, step: 0.39011E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1448427536E-05 after 1632 steps, step: 0.11615E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1190522850E-05 after 1633 steps, step: 0.21861E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1464788778E-05 after 1634 steps, step: 0.72754E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2926479338E-05 after 1635 steps, step: 0.12197E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1585366434E-05 after 1636 steps, step: 0.16250E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1403736778E-05 after 1637 steps, step: 0.13146E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2733793332E-05 after 1638 steps, step: 0.16223E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1518722953E-05 after 1639 steps, step: 0.38610E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1410302791E-05 after 1640 steps, step: 0.29873E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1584613981E-05 after 1641 steps, step: 0.65201E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3302035551E-05 after 1642 steps, step: 0.12328E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1490483143E-05 after 1643 steps, step: 0.58434E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1183316648E-05 after 1644 steps, step: 0.63903E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1454374403E-05 after 1645 steps, step: 0.74906E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2150167132E-05 after 1646 steps, step: 0.11699E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2155260303E-05 after 1647 steps, step: 0.18683E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1192524039E-05 after 1648 steps, step: 0.31050E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1388144514E-05 after 1649 steps, step: 0.49002E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1700424014E-05 after 1650 steps, step: 0.64162E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1721483026E-05 after 1651 steps, step: 0.15858E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1491361029E-05 after 1652 steps, step: 0.95346E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1588536477E-05 after 1653 steps, step: 0.98969E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1839782005E-05 after 1654 steps, step: 0.10493E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2640395105E-05 after 1655 steps, step: 0.15419E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1362284789E-05 after 1656 steps, step: 0.36194E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1382061597E-05 after 1657 steps, step: 0.34329E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1566407628E-05 after 1658 steps, step: 0.70132E-06 mylbfgs> Energy and RMS force= -1046.427329 0.4195644993E-05 after 1659 steps, step: 0.19914E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1436694080E-05 after 1660 steps, step: 0.53621E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1098715458E-05 after 1661 steps, step: 0.50016E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1479715520E-05 after 1662 steps, step: 0.10005E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1782128981E-05 after 1663 steps, step: 0.11511E-05 mylbfgs> Energy and RMS force= -1046.427329 0.3480225443E-05 after 1664 steps, step: 0.23944E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1143983449E-05 after 1665 steps, step: 0.49080E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1177649387E-05 after 1666 steps, step: 0.31191E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1544053353E-05 after 1667 steps, step: 0.56395E-06 mylbfgs> Energy and RMS force= -1046.427329 0.2616469674E-05 after 1668 steps, step: 0.13117E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1379616134E-05 after 1669 steps, step: 0.15879E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1091512447E-05 after 1670 steps, step: 0.91427E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1722735725E-05 after 1671 steps, step: 0.14242E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2341264809E-05 after 1672 steps, step: 0.12098E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1724918988E-05 after 1673 steps, step: 0.64712E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1799279948E-05 after 1674 steps, step: 0.13437E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2504750864E-05 after 1675 steps, step: 0.98878E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1859553574E-05 after 1676 steps, step: 0.41862E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1413856576E-05 after 1677 steps, step: 0.20411E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1707718234E-05 after 1678 steps, step: 0.13010E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1898546702E-05 after 1679 steps, step: 0.29366E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2182312410E-05 after 1680 steps, step: 0.13088E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1567512164E-05 after 1681 steps, step: 0.46128E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1593886875E-05 after 1682 steps, step: 0.54824E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1869325845E-05 after 1683 steps, step: 0.98768E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1675590262E-05 after 1684 steps, step: 0.19077E-05 mylbfgs> Energy and RMS force= -1046.427329 0.2243029115E-05 after 1685 steps, step: 0.21525E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1351757936E-05 after 1686 steps, step: 0.89796E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1367921894E-05 after 1687 steps, step: 0.65193E-06 mylbfgs> Energy and RMS force= -1046.427329 0.1587969001E-05 after 1688 steps, step: 0.99364E-06 mylbfgs> Energy and RMS force= -1046.427329 0.3428075637E-05 after 1689 steps, step: 0.18045E-05 mylbfgs> Energy and RMS force= -1046.427329 0.1164863993E-05 after 1690 steps, step: 0.19479E-06 mylbfgs> Energy and RMS force= -1046.427329 0.9744368088E-06 after 1691 steps, step: 0.24791E-06 mylbfgs> Diagonal inverse Hessian elements are now 0.0005499342 mylbfgs> Final energy is -1046.4273291465790 Minus side of path: 1692 steps. Energy= -1046.427329 time= 78.30 path> number of entries in EofS file= 3491 Frames will be dumped to points.path.xyz with probability 0.1113/ 0.1183 steps on the plus/minus sides Transition state will be frame number 96 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -1046.3250736 0.78389 -1045.5411823 0.88615 -1046.4273291 11.955 6.516 14.391 30.991 Elapsed time= 186.48 OPTIM> # of energy calls= 64 time= 2.16 %= 1.2 OPTIM> # of energy+gradient calls= 4027 time= 135.99 %= 72.9 OPTIM> # of energy+gradient+Hessian calls= 0 time= 0.00 %= 0.0